./Stage_1/OUTCAR.out output for 1002: Bi2WO6_1_001_sp
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.06 11:29:03
running 96 mpi-ranks, on 2 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORE= 12 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
SYSTEM = Bi2WO6_1_001_sp
PREC = Normal
ENCUT = 400
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
LVTOT = .TRUE.
LVHAR = .TRUE.
IDIPOL = 3
DIPOL = 0.0 0.0 0.5
LVTOT = .TRUE.
LVHAR = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.46 1.30 0.73
NPAR = 96
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE W_sv 04Sep2015
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Bi_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE W_sv 04Sep2015
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Bi_d 06Sep2000 :
energy of atom 1 EATOM=-1959.2045
kinetic energy error for atom= 0.0072 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0065 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Bi2WO6_1_001_sp
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.511 0.225 0.291- 46 2.10 45 2.11 41 2.29
2 0.239 0.475 0.291- 57 2.10 34 2.11 30 2.29
3 0.989 0.324 0.042- 48 2.10 47 2.12 40 2.29 25 2.61
4 0.261 0.074 0.042- 59 2.10 36 2.12 27 2.29 26 2.61
5 0.011 0.225 0.291- 34 2.10 33 2.11 29 2.29
6 0.739 0.475 0.291- 69 2.10 46 2.11 42 2.29
7 0.489 0.324 0.042- 36 2.10 35 2.12 28 2.29 37 2.61
8 0.761 0.074 0.042- 71 2.10 48 2.12 39 2.29 38 2.61
9 0.511 0.725 0.291- 70 2.10 69 2.11 65 2.29
10 0.239 0.975 0.291- 33 2.10 58 2.11 54 2.29
11 0.989 0.824 0.042- 72 2.10 71 2.12 64 2.29 49 2.61
12 0.261 0.574 0.042- 35 2.10 60 2.12 51 2.29 50 2.61
13 0.011 0.725 0.291- 58 2.10 57 2.11 53 2.29
14 0.739 0.975 0.291- 45 2.10 70 2.11 66 2.29
15 0.489 0.824 0.042- 60 2.10 59 2.12 52 2.29 61 2.61
16 0.761 0.574 0.042- 47 2.10 72 2.12 63 2.29 62 2.61
17 0.264 0.269 0.168- 26 1.79 32 1.82 30 1.83 28 1.86 27 2.43
18 0.486 0.019 0.168- 61 1.79 55 1.82 41 1.83 27 1.86 52 2.43
19 0.764 0.269 0.168- 38 1.79 44 1.82 42 1.83 40 1.86 39 2.43
20 0.986 0.019 0.168- 49 1.79 67 1.82 29 1.83 39 1.86 64 2.43
21 0.264 0.769 0.168- 50 1.79 56 1.82 54 1.83 52 1.86 51 2.43
22 0.486 0.519 0.168- 37 1.79 31 1.82 65 1.83 51 1.86 28 2.43
23 0.764 0.769 0.168- 62 1.79 68 1.82 66 1.83 64 1.86 63 2.43
24 0.986 0.519 0.168- 25 1.79 43 1.82 53 1.83 63 1.86 40 2.43
25 0.088 0.482 0.112- 24 1.79 3 2.61
26 0.162 0.232 0.112- 17 1.79 4 2.61
27 0.352 0.080 0.128- 18 1.86 4 2.29 17 2.43
28 0.398 0.330 0.128- 17 1.86 7 2.29 22 2.43
29 0.057 0.151 0.205- 20 1.83 5 2.29
30 0.193 0.401 0.205- 17 1.83 2 2.29
31 0.445 0.418 0.225- 22 1.82
32 0.305 0.168 0.225- 17 1.82
33 0.065 0.045 0.316- 10 2.10 5 2.11
34 0.185 0.295 0.316- 5 2.10 2 2.11
35 0.310 0.391 0.020- 12 2.10 7 2.12
36 0.440 0.141 0.020- 7 2.10 4 2.12
37 0.588 0.482 0.112- 22 1.79 7 2.61
38 0.662 0.232 0.112- 19 1.79 8 2.61
39 0.852 0.080 0.128- 20 1.86 8 2.29 19 2.43
40 0.898 0.330 0.128- 19 1.86 3 2.29 24 2.43
41 0.557 0.151 0.205- 18 1.83 1 2.29
42 0.693 0.401 0.205- 19 1.83 6 2.29
43 0.945 0.418 0.225- 24 1.82
44 0.805 0.168 0.225- 19 1.82
45 0.565 0.045 0.316- 14 2.10 1 2.11
46 0.685 0.295 0.316- 1 2.10 6 2.11
47 0.810 0.391 0.020- 16 2.10 3 2.12
48 0.940 0.141 0.020- 3 2.10 8 2.12
49 0.088 0.982 0.112- 20 1.79 11 2.61
50 0.162 0.732 0.112- 21 1.79 12 2.61
51 0.352 0.580 0.128- 22 1.86 12 2.29 21 2.43
52 0.398 0.830 0.128- 21 1.86 15 2.29 18 2.43
53 0.057 0.651 0.205- 24 1.83 13 2.29
54 0.193 0.901 0.205- 21 1.83 10 2.29
55 0.445 0.918 0.225- 18 1.82
56 0.305 0.668 0.225- 21 1.82
57 0.065 0.545 0.316- 2 2.10 13 2.11
58 0.185 0.795 0.316- 13 2.10 10 2.11
59 0.310 0.891 0.020- 4 2.10 15 2.12
60 0.440 0.641 0.020- 15 2.10 12 2.12
61 0.588 0.982 0.112- 18 1.79 15 2.61
62 0.662 0.732 0.112- 23 1.79 16 2.61
63 0.852 0.580 0.128- 24 1.86 16 2.29 23 2.43
64 0.898 0.830 0.128- 23 1.86 11 2.29 20 2.43
65 0.557 0.651 0.205- 22 1.83 9 2.29
66 0.693 0.901 0.205- 23 1.83 14 2.29
67 0.945 0.918 0.225- 20 1.82
68 0.805 0.668 0.225- 23 1.82
69 0.565 0.545 0.316- 6 2.10 9 2.11
70 0.685 0.795 0.316- 9 2.10 14 2.11
71 0.810 0.891 0.020- 8 2.10 11 2.12
72 0.940 0.641 0.020- 11 2.10 16 2.12
LATTYP: Found a simple orthorhombic cell.
ALAT = 10.7450000000
B/A-ratio = 1.0048580735
C/A-ratio = 2.2393113076
Lattice vectors:
A1 = ( 0.0000000000, -10.7450000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1395.7527
direct lattice vectors reciprocal lattice vectors
0.000000000 -5.372500000 0.000000000 0.000000000 -0.186133085 0.000000000
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
5.372500000 10.797200000 24.061400000 0.186133085 0.092616604 0.041560341
position of ions in fractional coordinates (direct lattice)
0.550079860 0.511071440 0.291483260
0.050115060 0.238924060 0.291482540
0.352494560 0.988605140 0.042428880
0.852523080 0.261368250 0.042403340
0.550126040 0.011064690 0.291467810
0.050123720 0.738936100 0.291468720
0.352533220 0.488615060 0.042409890
0.852493160 0.761390770 0.042417670
0.461557140 0.264046420 0.167969390
0.961522480 0.485953580 0.167984650
0.461780980 0.764198520 0.167963220
0.961671740 0.985818920 0.167958510
0.036494340 0.088108210 0.111718230
0.536490800 0.161880890 0.111698120
0.839322600 0.351592320 0.128313560
0.339369640 0.398358770 0.128330090
0.698906660 0.056656870 0.204815630
0.198977540 0.193359740 0.204814680
0.164742960 0.444775070 0.225470860
0.664785320 0.305247780 0.225465470
0.910700660 0.065247480 0.315878960
0.410701760 0.184760810 0.315883280
0.217095320 0.310441840 0.020278660
0.717078880 0.439551200 0.020283160
0.036502560 0.588109250 0.111699790
0.536507620 0.661873200 0.111697890
0.839249000 0.851567420 0.128324400
0.339244120 0.898375370 0.128340560
0.698948580 0.556662050 0.204806620
0.198901080 0.693350910 0.204824470
0.164706960 0.944753300 0.225452460
0.664737160 0.805258600 0.225438550
0.910718980 0.565251020 0.315880870
0.410685920 0.684764590 0.315875750
0.217100640 0.810452350 0.020274240
0.717089860 0.939548000 0.020275830
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 17
10 18
11 19
12 20
13 49
14 26
15 27
16 28
17 29
18 30
19 31
20 32
21 33
22 34
23 35
24 36
25 61
26 38
27 39
28 40
29 41
30 42
31 43
32 44
33 45
34 46
35 47
36 48
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030872201 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031022181 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.041560341 0.000000000 0.000000000 1.000000000
Length of vectors
0.030872201 0.031022181 0.041560341
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030872 0.000000 0.000000 2.000000
0.000000 0.031022 0.000000 2.000000
0.030872 0.031022 0.000000 2.000000
-0.030872 0.031022 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 424
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 349920
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 57434
dimension x,y,z NGX = 54 NGY = 54 NGZ = 120
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 240
support grid NGXF= 216 NGYF= 216 NGZF= 480
ions per type = 16 8 48
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.35, 8.29 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.63, 16.71, 16.58 a.u.
SYSTEM = Bi2WO6_1_001_sp
POSCAR = Bi2WO6_1_001_sp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 17.61 17.52 39.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.266E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 208.98183.85 16.00
Ionic Valenz
ZVAL = 15.00 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 640.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.59E-11 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.77 261.64
Fermi-wavevector in a.u.,A,eV,Ry = 1.001971 1.893451 13.659525 1.003947
Thomas-Fermi vector in A = 2.134428
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = T write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 104
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03087220 0.00000000 0.00000000 0.222
0.00000000 0.03102218 0.00000000 0.222
0.03087220 0.03102218 0.00000000 0.222
-0.03087220 0.03102218 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.51107144 0.22496007 0.29148326
0.23892406 0.47494247 0.29148254
0.98860514 0.32375272 0.04242888
0.26136825 0.07373846 0.04240334
0.01106469 0.22493698 0.29146781
0.73893610 0.47493814 0.29146872
0.48861506 0.32373339 0.04240989
0.76139077 0.07375342 0.04241767
0.51107144 0.72496007 0.29148326
0.23892406 0.97494247 0.29148254
0.98860514 0.82375272 0.04242888
0.26136825 0.57373846 0.04240334
0.01106469 0.72493698 0.29146781
0.73893610 0.97493814 0.29146872
0.48861506 0.82373339 0.04240989
0.76139077 0.57375342 0.04241767
0.26404642 0.26922143 0.16796939
0.48595358 0.01923876 0.16798465
0.76419852 0.26910951 0.16796322
0.98581892 0.01916413 0.16795851
0.26404642 0.76922143 0.16796939
0.48595358 0.51923876 0.16798465
0.76419852 0.76910951 0.16796322
0.98581892 0.51916413 0.16795851
0.08810821 0.48175283 0.11171823
0.16188089 0.23175460 0.11169812
0.35159232 0.08033870 0.12831356
0.39835877 0.33031518 0.12833009
0.05665687 0.15054667 0.20481563
0.19335974 0.40051123 0.20481468
0.44477507 0.41762852 0.22547086
0.30524778 0.16760734 0.22546547
0.06524748 0.04464967 0.31587896
0.18476081 0.29464912 0.31588328
0.31044184 0.39145234 0.02027866
0.43955120 0.14146056 0.02028316
0.58810925 0.48174872 0.11169979
0.66187320 0.23174619 0.11169789
0.85156742 0.08037550 0.12832440
0.89837537 0.33037794 0.12834056
0.55666205 0.15052571 0.20480662
0.69335091 0.40054946 0.20482447
0.94475330 0.41764652 0.22545246
0.80525860 0.16763142 0.22543855
0.56525102 0.04464051 0.31588087
0.68476459 0.29465704 0.31587575
0.81045235 0.39144968 0.02027424
0.93954800 0.14145507 0.02027583
0.08810821 0.98175283 0.11171823
0.16188089 0.73175460 0.11169812
0.35159232 0.58033870 0.12831356
0.39835877 0.83031518 0.12833009
0.05665687 0.65054667 0.20481563
0.19335974 0.90051123 0.20481468
0.44477507 0.91762852 0.22547086
0.30524778 0.66760734 0.22546547
0.06524748 0.54464967 0.31587896
0.18476081 0.79464912 0.31588328
0.31044184 0.89145234 0.02027866
0.43955120 0.64146056 0.02028316
0.58810925 0.98174872 0.11169979
0.66187320 0.73174619 0.11169789
0.85156742 0.58037550 0.12832440
0.89837537 0.83037794 0.12834056
0.55666205 0.65052571 0.20480662
0.69335091 0.90054946 0.20482447
0.94475330 0.91764652 0.22545246
0.80525860 0.66763142 0.22543855
0.56525102 0.54464051 0.31588087
0.68476459 0.79465704 0.31587575
0.81045235 0.89144968 0.02027424
0.93954800 0.64145507 0.02027583
position of ions in cartesian coordinates (Angst):
5.51814055 2.41719595 7.01349531
2.57971086 5.10325684 7.01347799
10.67416742 3.47872298 1.02089825
2.82204527 0.79231975 1.02028373
0.11946767 2.41694785 7.01312356
7.97844086 5.10321031 7.01314546
5.27567453 3.47851528 1.02044133
8.22088842 0.79248050 1.02062852
5.51814055 7.78969595 7.01349531
2.57971086 10.47575684 7.01347799
10.67416742 8.85122298 1.02089825
2.82204527 6.16481975 1.02028373
0.11946767 7.78944785 7.01312356
7.97844086 10.47571031 7.01314546
5.27567453 8.85101528 1.02044133
8.22088842 6.16498050 1.02062852
2.85096201 2.89278427 4.04157868
5.24693799 0.20672048 4.04194586
8.25120426 2.89158168 4.04143022
10.64408404 0.20591858 4.04131689
2.85096201 8.26528427 4.04157868
5.24693799 5.57922048 4.04194586
8.25120426 8.26408168 4.04143022
10.64408404 5.57841858 4.04131689
0.95132197 5.17643416 2.68809702
1.74786035 2.49020318 2.68761314
3.79621260 0.86323933 3.08740389
4.30115931 3.54923661 3.08780163
0.61173556 1.61762397 4.92815080
2.08774378 4.30349317 4.92812794
4.80232539 4.48741845 5.42514455
3.29582133 1.80094087 5.42501486
0.70449009 0.47976070 7.60049001
1.99489942 3.16600479 7.60059395
3.35190263 4.20615539 0.48793295
4.74592222 1.51999372 0.48804123
6.34993319 5.17639000 2.68765333
7.14637732 2.49011281 2.68760761
9.19454375 0.86363475 3.08766472
9.69993854 3.54991097 3.08805355
6.01039149 1.61739875 4.92793401
7.48624845 4.30390395 4.92836350
10.20069033 4.48761186 5.42470182
8.69453816 1.80119961 5.42436713
6.10312831 0.47966228 7.60053597
7.39354023 3.16608989 7.60041277
8.75061611 4.20612681 0.48782660
10.14448767 1.51993473 0.48786486
0.95132197 10.54893416 2.68809702
1.74786035 7.86270318 2.68761314
3.79621260 6.23573933 3.08740389
4.30115931 8.92173661 3.08780163
0.61173556 6.99012397 4.92815080
2.08774378 9.67599317 4.92812794
4.80232539 9.85991845 5.42514455
3.29582133 7.17344087 5.42501486
0.70449009 5.85226070 7.60049001
1.99489942 8.53850479 7.60059395
3.35190263 9.57865539 0.48793295
4.74592222 6.89249372 0.48804123
6.34993319 10.54889000 2.68765333
7.14637732 7.86261281 2.68760761
9.19454375 6.23613475 3.08766472
9.69993854 8.92241097 3.08805355
6.01039149 6.98989875 4.92793401
7.48624845 9.67640395 4.92836350
10.20069033 9.86011186 5.42470182
8.69453816 7.17369961 5.42436713
6.10312831 5.85216228 7.60053597
7.39354023 8.53858989 7.60041277
8.75061611 9.57862681 0.48782660
10.14448767 6.89243473 0.48786486
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50743
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 50717
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 50725
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 50723
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 50723
maximum and minimum number of plane-waves per node : 4254 4205
maximum number of plane-waves: 50743
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 39
IXMIN= -17 IYMIN= -17 IZMIN= -39
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 94419. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14016. kBytes
fftplans : 6527. kBytes
grid : 7193. kBytes
one-center: 186. kBytes
wavefun : 36497. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 79
(NGX =108 NGY =108 NGZ =240)
gives a total of 96775 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 640.0000000 magnetization 72.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2107 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.126
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9992
total energy-change (2. order) : 0.6727313E+04 (-0.2871627E+05)
number of electron 640.0000000 magnetization 72.0000000
augmentation part 640.0000000 magnetization 72.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286054.21425204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.06867949
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.02754274
eigenvalues EBANDS = -4035.35979288
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6727.31281752 eV
energy without entropy = 6727.34036026 energy(sigma->0) = 6727.32658889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.6362390E+04 (-0.6118332E+04)
number of electron 640.0000000 magnetization 72.0000000
augmentation part 640.0000000 magnetization 72.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286054.21425204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.06867949
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10397.77690282
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.92325032 eV
energy without entropy = 364.92325032 energy(sigma->0) = 364.92325032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) :-0.9281062E+03 (-0.9093043E+03)
number of electron 640.0000000 magnetization 72.0000000
augmentation part 640.0000000 magnetization 72.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286054.21425204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.06867949
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11325.88313113
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -563.18297799 eV
energy without entropy = -563.18297799 energy(sigma->0) = -563.18297799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.4853839E+02 (-0.4804686E+02)
number of electron 640.0000000 magnetization 72.0000000
augmentation part 640.0000000 magnetization 72.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286054.21425204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.06867949
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11374.42151848
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -611.72136533 eV
energy without entropy = -611.72136533 energy(sigma->0) = -611.72136533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.1869104E+01 (-0.1860351E+01)
number of electron 640.0000018 magnetization 64.6460259
augmentation part 164.1138909 magnetization 65.7397188
Broyden mixing:
rms(total) = 0.14823E+02 rms(broyden)= 0.14822E+02
rms(prec ) = 0.15051E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286054.21425204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.06867949
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11376.29062291
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -613.59046976 eV
energy without entropy = -613.59046976 energy(sigma->0) = -613.59046976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9252
total energy-change (2. order) : 0.2478042E+03 (-0.5807357E+02)
number of electron 640.0000017 magnetization 56.9258272
augmentation part 159.2006520 magnetization 53.9502071
Broyden mixing:
rms(total) = 0.47514E+01 rms(broyden)= 0.47484E+01
rms(prec ) = 0.47923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
1.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286603.31923477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2684.35825014
PAW double counting = 64606.32878958 -64046.03518593
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10689.65378039
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.78626408 eV
energy without entropy = -365.78626408 energy(sigma->0) = -365.78626408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9596
total energy-change (2. order) : 0.1268980E+02 (-0.8090593E+01)
number of electron 640.0000017 magnetization 48.6077882
augmentation part 157.8435843 magnetization 45.5485727
Broyden mixing:
rms(total) = 0.30352E+01 rms(broyden)= 0.30348E+01
rms(prec ) = 0.30522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
1.4261 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286911.56107789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2694.55325081
PAW double counting = 71391.64364656 -70831.25869451
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10379.00848820
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.09646592 eV
energy without entropy = -353.09646592 energy(sigma->0) = -353.09646592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9884
total energy-change (2. order) :-0.1688880E+02 (-0.2601242E+01)
number of electron 640.0000017 magnetization 40.0993340
augmentation part 157.5803760 magnetization 37.2099470
Broyden mixing:
rms(total) = 0.16677E+01 rms(broyden)= 0.16676E+01
rms(prec ) = 0.16767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
2.2963 1.0220 0.7161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287082.78194514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2685.17658473
PAW double counting = 76569.04757642 -76020.05385057
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10203.90853101
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.98526826 eV
energy without entropy = -369.98526826 energy(sigma->0) = -369.98526826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9358
total energy-change (2. order) :-0.2443988E+02 (-0.7864912E+00)
number of electron 640.0000017 magnetization 31.5110482
augmentation part 157.3746566 magnetization 29.1274019
Broyden mixing:
rms(total) = 0.12148E+01 rms(broyden)= 0.12147E+01
rms(prec ) = 0.12175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
2.3396 1.2816 0.7821 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287200.90916394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2670.47910663
PAW double counting = 79544.58241695 -79004.34050765
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10086.77189423
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.42514494 eV
energy without entropy = -394.42514494 energy(sigma->0) = -394.42514494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9929
total energy-change (2. order) :-0.3946037E+02 (-0.2400820E+01)
number of electron 640.0000017 magnetization 18.4071788
augmentation part 157.2488100 magnetization 16.7376161
Broyden mixing:
rms(total) = 0.99247E+00 rms(broyden)= 0.99233E+00
rms(prec ) = 0.99637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
2.5089 2.3338 0.8322 0.8322 0.6875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287241.91602621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2649.69735436
PAW double counting = 79198.84871488 -78664.23463129
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10058.81581995
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.88551091 eV
energy without entropy = -433.88551091 energy(sigma->0) = -433.88551091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.3970131E+02 (-0.4107168E+01)
number of electron 640.0000017 magnetization 6.9044625
augmentation part 157.6042213 magnetization 5.9647993
Broyden mixing:
rms(total) = 0.61183E+00 rms(broyden)= 0.61146E+00
rms(prec ) = 0.61761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7405
4.7404 2.3633 1.0454 0.8221 0.8221 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287273.99107268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2625.41115444
PAW double counting = 78405.46281537 -77873.99529634
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10039.00932046
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -473.58682237 eV
energy without entropy = -473.58682237 energy(sigma->0) = -473.58682237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.2259731E+02 (-0.2496443E+01)
number of electron 640.0000017 magnetization 3.3633196
augmentation part 157.7874980 magnetization 2.9795708
Broyden mixing:
rms(total) = 0.35065E+00 rms(broyden)= 0.35018E+00
rms(prec ) = 0.36333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
6.5821 2.3585 1.1948 0.8982 0.8982 0.7178 0.6619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287291.25735237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2609.52499249
PAW double counting = 77923.64654511 -77387.34887741
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10033.28433818
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.18413305 eV
energy without entropy = -496.18413305 energy(sigma->0) = -496.18413305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.7765103E+01 (-0.7141337E+00)
number of electron 640.0000017 magnetization 1.5786651
augmentation part 157.6617000 magnetization 1.3547594
Broyden mixing:
rms(total) = 0.19212E+00 rms(broyden)= 0.19177E+00
rms(prec ) = 0.21076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0955
8.3208 2.0940 2.0940 1.2558 0.7941 0.7941 0.7744 0.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287267.98506583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2604.60328532
PAW double counting = 77805.34666392 -77263.57670264
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10064.87231395
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.94923588 eV
energy without entropy = -503.94923588 energy(sigma->0) = -503.94923588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) :-0.4034257E+01 (-0.2382190E+00)
number of electron 640.0000017 magnetization 0.8476635
augmentation part 157.6548256 magnetization 0.7582398
Broyden mixing:
rms(total) = 0.10067E+00 rms(broyden)= 0.10046E+00
rms(prec ) = 0.12037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0803
9.1705 2.1945 2.1945 1.3633 0.8813 0.8813 0.6884 0.6884 0.6603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287195.60661555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2600.87763774
PAW double counting = 77844.43064390 -77298.74514104
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10141.47491563
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.98349328 eV
energy without entropy = -507.98349328 energy(sigma->0) = -507.98349328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) :-0.1919541E+01 (-0.6995753E-01)
number of electron 640.0000017 magnetization 0.5529045
augmentation part 157.7174133 magnetization 0.5027916
Broyden mixing:
rms(total) = 0.72021E-01 rms(broyden)= 0.71911E-01
rms(prec ) = 0.86996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0416
9.3603 2.5065 2.5065 1.3790 1.0422 0.8386 0.8386 0.6833 0.6606 0.6003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287136.16619639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2598.56958401
PAW double counting = 77852.54151120 -77305.91940908
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10201.46342085
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.90303381 eV
energy without entropy = -509.90303381 energy(sigma->0) = -509.90303381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10579
total energy-change (2. order) :-0.7202821E+00 (-0.2372212E-01)
number of electron 640.0000017 magnetization 0.3781079
augmentation part 157.7044228 magnetization 0.3630346
Broyden mixing:
rms(total) = 0.35622E-01 rms(broyden)= 0.35515E-01
rms(prec ) = 0.47023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9981
9.4629 2.7643 2.3563 1.7827 0.9713 0.9713 0.8561 0.8561 0.6878 0.6502
0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287077.85549632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.72539423
PAW double counting = 77846.12028105 -77298.37391083
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10260.77448139
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.62331594 eV
energy without entropy = -510.62331594 energy(sigma->0) = -510.62331594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9166
total energy-change (2. order) :-0.1077287E+00 (-0.4685632E-02)
number of electron 640.0000017 magnetization 0.2266492
augmentation part 157.7158460 magnetization 0.2223784
Broyden mixing:
rms(total) = 0.22575E-01 rms(broyden)= 0.22540E-01
rms(prec ) = 0.31274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9991
9.5530 2.6907 2.6907 2.0956 1.5161 0.9704 0.8336 0.8336 0.8823 0.6812
0.6319 0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287038.95438909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.41302496
PAW double counting = 77866.01280178 -77318.07045533
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10299.66692431
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.73104468 eV
energy without entropy = -510.73104468 energy(sigma->0) = -510.73104468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8948
total energy-change (2. order) :-0.6201768E-01 (-0.2991961E-02)
number of electron 640.0000017 magnetization 0.1654154
augmentation part 157.7103731 magnetization 0.1622982
Broyden mixing:
rms(total) = 0.12488E-01 rms(broyden)= 0.12474E-01
rms(prec ) = 0.18109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9815
9.6304 3.0453 3.0453 2.1446 1.4990 1.0315 1.0315 0.8158 0.8158 0.7429
0.7429 0.6221 0.5924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -287001.35262221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.26146889
PAW double counting = 77898.30504445 -77350.43247265
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10337.10937815
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.79306237 eV
energy without entropy = -510.79306237 energy(sigma->0) = -510.79306237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.2552684E-01 (-0.1213002E-02)
number of electron 640.0000017 magnetization 0.1232780
augmentation part 157.7070338 magnetization 0.1218604
Broyden mixing:
rms(total) = 0.82046E-02 rms(broyden)= 0.81929E-02
rms(prec ) = 0.12077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9696
9.6143 3.3093 3.3093 1.9659 1.9659 1.2534 0.9035 0.9035 0.8381 0.8381
0.7472 0.7023 0.6319 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286981.30055686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.16391604
PAW double counting = 77913.51526363 -77365.76640503
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10356.96570429
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.81858921 eV
energy without entropy = -510.81858921 energy(sigma->0) = -510.81858921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9409
total energy-change (2. order) :-0.3531061E-01 (-0.4352079E-03)
number of electron 640.0000017 magnetization 0.0814406
augmentation part 157.7059864 magnetization 0.0801691
Broyden mixing:
rms(total) = 0.59579E-02 rms(broyden)= 0.59514E-02
rms(prec ) = 0.78355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
9.6002 4.2896 3.1014 2.2301 2.2301 1.4130 1.0435 1.0435 0.8172 0.8172
0.8010 0.7283 0.6788 0.6300 0.5932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286962.48300281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.09192092
PAW double counting = 77923.47489388 -77375.85113198
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10375.62147714
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.85389982 eV
energy without entropy = -510.85389982 energy(sigma->0) = -510.85389982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) :-0.1779643E-01 (-0.2587710E-03)
number of electron 640.0000017 magnetization 0.0557451
augmentation part 157.7049742 magnetization 0.0548293
Broyden mixing:
rms(total) = 0.33943E-02 rms(broyden)= 0.33869E-02
rms(prec ) = 0.44051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
9.6049 4.8279 3.1481 2.6298 1.7901 1.7901 1.0831 0.9787 0.9787 0.8313
0.8313 0.7730 0.7284 0.5936 0.6228 0.6619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286950.10118090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.02586767
PAW double counting = 77916.24460543 -77368.66748402
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10387.90840173
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.87169625 eV
energy without entropy = -510.87169625 energy(sigma->0) = -510.87169625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) :-0.8114721E-02 (-0.1033092E-03)
number of electron 640.0000017 magnetization 0.0373568
augmentation part 157.7074666 magnetization 0.0371366
Broyden mixing:
rms(total) = 0.26025E-02 rms(broyden)= 0.25948E-02
rms(prec ) = 0.31265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0195
9.6116 5.6973 3.1958 2.7796 1.9551 1.9551 1.1971 1.1971 0.9509 0.8282
0.8282 0.7743 0.7743 0.7217 0.6494 0.5994 0.6166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286945.38633407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.99024655
PAW double counting = 77913.19385713 -77365.64599423
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10392.56648365
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.87981097 eV
energy without entropy = -510.87981097 energy(sigma->0) = -510.87981097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9903
total energy-change (2. order) :-0.5309763E-02 (-0.4615002E-04)
number of electron 640.0000017 magnetization 0.0266261
augmentation part 157.7073156 magnetization 0.0265494
Broyden mixing:
rms(total) = 0.15019E-02 rms(broyden)= 0.14912E-02
rms(prec ) = 0.17777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0399
9.6088 6.4440 3.3665 2.9383 2.0448 2.0448 1.4029 1.1737 0.9695 0.9695
0.8423 0.8423 0.7442 0.7442 0.7247 0.5961 0.6308 0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286941.60027289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98159563
PAW double counting = 77915.85719333 -77368.31332822
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10396.34520588
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.88512073 eV
energy without entropy = -510.88512073 energy(sigma->0) = -510.88512073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10402
total energy-change (2. order) :-0.2662022E-02 (-0.1712922E-04)
number of electron 640.0000017 magnetization 0.0184999
augmentation part 157.7065358 magnetization 0.0183408
Broyden mixing:
rms(total) = 0.92782E-03 rms(broyden)= 0.91128E-03
rms(prec ) = 0.10746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0679
9.6013 7.1247 3.8888 2.7690 2.5074 1.9380 1.6005 1.1648 1.1648 0.9885
0.8442 0.8442 0.7809 0.7622 0.7622 0.7011 0.5966 0.6252 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286939.94602907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98420018
PAW double counting = 77916.85139390 -77369.30003984
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10398.01220524
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.88778275 eV
energy without entropy = -510.88778275 energy(sigma->0) = -510.88778275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.1673522E-02 (-0.6590478E-05)
number of electron 640.0000017 magnetization 0.0124365
augmentation part 157.7066123 magnetization 0.0123753
Broyden mixing:
rms(total) = 0.62266E-03 rms(broyden)= 0.59894E-03
rms(prec ) = 0.69616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0848
9.6039 7.6142 4.1368 2.8028 2.8028 1.8517 1.8517 1.4645 1.0812 1.0812
0.8412 0.8412 0.8892 0.7774 0.7774 0.7462 0.6905 0.5962 0.6269 0.6187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286939.24301930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98213707
PAW double counting = 77917.52107722 -77369.97761236
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10398.70693621
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.88945628 eV
energy without entropy = -510.88945628 energy(sigma->0) = -510.88945628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9249
total energy-change (2. order) :-0.1041101E-02 (-0.2509951E-05)
number of electron 640.0000017 magnetization 0.0091155
augmentation part 157.7068659 magnetization 0.0090915
Broyden mixing:
rms(total) = 0.43513E-03 rms(broyden)= 0.40121E-03
rms(prec ) = 0.46350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1032
9.5932 8.1414 4.3573 3.2698 2.6297 2.2349 1.8071 1.5894 1.1291 1.0845
1.0845 0.8502 0.8502 0.7742 0.7742 0.7356 0.7356 0.6845 0.5967 0.6196
0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.71012806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98057859
PAW double counting = 77917.91860786 -77370.37995158
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.23450150
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89049738 eV
energy without entropy = -510.89049738 energy(sigma->0) = -510.89049738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9670
total energy-change (2. order) :-0.5272398E-03 (-0.1139419E-05)
number of electron 640.0000017 magnetization 0.0058336
augmentation part 157.7069104 magnetization 0.0057957
Broyden mixing:
rms(total) = 0.31994E-03 rms(broyden)= 0.27246E-03
rms(prec ) = 0.32443E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0998
9.5867 8.4209 4.5908 3.4569 2.5471 2.5471 1.7237 1.7237 1.3293 1.0339
1.0339 1.0055 0.8445 0.8445 0.7764 0.7764 0.7258 0.7258 0.6569 0.5967
0.6317 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.54082431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98036856
PAW double counting = 77917.39582211 -77369.85711146
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.40417683
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89102462 eV
energy without entropy = -510.89102462 energy(sigma->0) = -510.89102462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8944
total energy-change (2. order) :-0.4237481E-03 (-0.5767058E-06)
number of electron 640.0000017 magnetization 0.0030990
augmentation part 157.7069397 magnetization 0.0030939
Broyden mixing:
rms(total) = 0.26311E-03 rms(broyden)= 0.20301E-03
rms(prec ) = 0.23584E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1291
9.5881 8.6690 5.1463 3.5973 2.7152 2.7152 1.8980 1.8980 1.4729 1.2215
1.0468 1.0468 0.8488 0.8488 0.7711 0.7711 0.7568 0.7568 0.7185 0.5960
0.6365 0.6365 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.48759825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98022429
PAW double counting = 77917.01312538 -77369.47423792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.45785917
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89144837 eV
energy without entropy = -510.89144837 energy(sigma->0) = -510.89144837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8934
total energy-change (2. order) :-0.2522198E-03 (-0.3498000E-06)
number of electron 640.0000017 magnetization 0.0017650
augmentation part 157.7069486 magnetization 0.0017502
Broyden mixing:
rms(total) = 0.20435E-03 rms(broyden)= 0.11738E-03
rms(prec ) = 0.14137E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1351
9.5758 8.7849 5.7845 3.6497 3.0564 2.4969 2.3380 1.6533 1.6533 1.1944
1.1944 0.9852 0.9852 0.8456 0.8456 0.7801 0.7801 0.7388 0.7388 0.6869
0.6458 0.6253 0.5961 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.39725243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98028749
PAW double counting = 77917.18108321 -77369.64239420
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.54832195
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89170059 eV
energy without entropy = -510.89170059 energy(sigma->0) = -510.89170059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8928
total energy-change (2. order) :-0.8374154E-04 (-0.1318858E-06)
number of electron 640.0000017 magnetization 0.0005302
augmentation part 157.7069447 magnetization 0.0005255
Broyden mixing:
rms(total) = 0.18460E-03 rms(broyden)= 0.78394E-04
rms(prec ) = 0.93353E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1612
9.5458 9.0337 6.3519 3.9009 3.1558 2.5360 2.5360 1.7411 1.7411 1.4661
1.2361 1.0329 1.0329 0.8468 0.8468 0.8804 0.7697 0.7697 0.7346 0.7346
0.6679 0.6470 0.6218 0.5966 0.6046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.33699387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98041595
PAW double counting = 77917.34341302 -77369.80459233
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.60892439
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89178433 eV
energy without entropy = -510.89178433 energy(sigma->0) = -510.89178433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8673
total energy-change (2. order) :-0.4693201E-04 (-0.8410957E-07)
number of electron 640.0000017 magnetization 0.0001575
augmentation part 157.7069554 magnetization 0.0001608
Broyden mixing:
rms(total) = 0.17220E-03 rms(broyden)= 0.41640E-04
rms(prec ) = 0.46513E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2051
9.5635 9.5635 6.8940 4.4497 3.1570 2.9267 2.3934 2.1998 1.6328 1.6328
1.1766 1.1766 0.9923 0.9923 0.8453 0.8453 0.7772 0.7772 0.7546 0.7274
0.7274 0.6740 0.6267 0.6267 0.5956 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.28690004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98029163
PAW double counting = 77917.34610010 -77369.80742704
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.65879321
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89183126 eV
energy without entropy = -510.89183126 energy(sigma->0) = -510.89183126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8639
total energy-change (2. order) :-0.7872368E-05 (-0.2432773E-07)
number of electron 640.0000017 magnetization 0.0000533
augmentation part 157.7069688 magnetization 0.0000486
Broyden mixing:
rms(total) = 0.16791E-03 rms(broyden)= 0.17009E-04
rms(prec ) = 0.19937E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1921
9.6627 9.6627 7.1092 4.6249 3.1554 3.0282 2.3867 2.3069 1.6425 1.6425
1.2359 1.2359 0.9909 0.9909 0.9315 0.8496 0.8496 0.7864 0.7864 0.7504
0.7504 0.6886 0.6703 0.6238 0.6238 0.5952 0.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.27676848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98018078
PAW double counting = 77917.32220789 -77369.78383256
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.66852408
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89183913 eV
energy without entropy = -510.89183913 energy(sigma->0) = -510.89183913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7316
total energy-change (2. order) :-0.2226836E-05 (-0.7628754E-08)
number of electron 640.0000017 magnetization 0.0000160
augmentation part 157.7069785 magnetization 0.0000178
Broyden mixing:
rms(total) = 0.16728E-03 rms(broyden)= 0.91936E-05
rms(prec ) = 0.10376E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1881
9.7181 9.7181 7.3389 4.7398 3.2788 3.0751 2.4464 2.3709 1.7893 1.6035
1.6035 1.2186 1.0879 0.9984 0.9984 0.8446 0.8446 0.7808 0.7808 0.8033
0.7123 0.7123 0.6892 0.6701 0.5954 0.6241 0.6148 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.27184300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98018286
PAW double counting = 77917.32453106 -77369.78625973
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.67334986
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89184136 eV
energy without entropy = -510.89184136 energy(sigma->0) = -510.89184136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) :-0.6259652E-06 (-0.2247402E-08)
number of electron 640.0000017 magnetization 0.0000072
augmentation part 157.7069770 magnetization 0.0000069
Broyden mixing:
rms(total) = 0.16707E-03 rms(broyden)= 0.35629E-05
rms(prec ) = 0.40459E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1766
9.7604 9.7604 7.4535 4.8247 3.4765 3.0856 2.4877 2.4877 2.0132 1.6371
1.6371 1.1899 1.1899 0.9958 0.9958 0.8471 0.8471 0.8878 0.7904 0.7904
0.7390 0.7390 0.7030 0.6815 0.6617 0.5950 0.6232 0.6142 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.27062394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98019068
PAW double counting = 77917.32199122 -77369.78367461
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.67462263
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89184198 eV
energy without entropy = -510.89184198 energy(sigma->0) = -510.89184198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5351
total energy-change (2. order) :-0.9672658E-07 (-0.6695850E-09)
number of electron 640.0000017 magnetization 0.0000040
augmentation part 157.7069810 magnetization 0.0000045
Broyden mixing:
rms(total) = 0.16704E-03 rms(broyden)= 0.21537E-05
rms(prec ) = 0.24018E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1456
9.7727 9.7727 7.4459 4.8842 3.4865 3.1626 2.5019 2.5019 2.1165 1.6245
1.6245 1.2148 1.2148 1.1154 0.9799 0.9799 0.8456 0.8456 0.7892 0.7892
0.7691 0.7691 0.7009 0.7009 0.6681 0.6496 0.5955 0.6235 0.6192 0.6043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.27091651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98018370
PAW double counting = 77917.31937384 -77369.78103846
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.67434196
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89184208 eV
energy without entropy = -510.89184208 energy(sigma->0) = -510.89184208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5134
total energy-change (2. order) :-0.3141758E-07 (-0.3723207E-09)
number of electron 640.0000017 magnetization 0.0000021
augmentation part 157.7069799 magnetization 0.0000022
Broyden mixing:
rms(total) = 0.16703E-03 rms(broyden)= 0.12328E-05
rms(prec ) = 0.13799E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1264
9.7986 9.7573 7.4390 4.9248 3.5214 3.2089 2.5634 2.5634 2.1762 1.6730
1.6061 1.6061 1.1780 1.1780 0.9882 0.9882 0.9171 0.8459 0.8459 0.7911
0.7911 0.7490 0.7490 0.6898 0.6637 0.6637 0.6262 0.6262 0.6043 0.5949
0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.27059639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98018448
PAW double counting = 77917.32042819 -77369.78207098
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.67468471
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89184211 eV
energy without entropy = -510.89184211 energy(sigma->0) = -510.89184211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4890
total energy-change (2. order) :-0.1583248E-07 (-0.3335858E-09)
number of electron 640.0000017 magnetization 0.0000019
augmentation part 157.7069813 magnetization 0.0000022
Broyden mixing:
rms(total) = 0.16703E-03 rms(broyden)= 0.67606E-06
rms(prec ) = 0.74776E-06
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1032
9.7770 9.7770 7.4509 4.9416 3.6040 3.2546 2.6387 2.6387 2.1982 1.9396
1.6164 1.6164 1.1742 1.1664 1.0505 0.9826 0.9826 0.8457 0.8457 0.7908
0.7908 0.7818 0.7317 0.7317 0.7185 0.6748 0.6375 0.6215 0.6215 0.5964
0.5994 0.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.27067637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98018259
PAW double counting = 77917.31989460 -77369.78153470
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.67460555
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89184213 eV
energy without entropy = -510.89184213 energy(sigma->0) = -510.89184213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4228
total energy-change (2. order) :-0.5515176E-08 (-0.3078123E-09)
number of electron 640.0000017 magnetization 0.0000019
augmentation part 157.7069813 magnetization 0.0000022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.27072165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98018152
PAW double counting = 77917.31976537 -77369.78140442
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.67456026
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89184213 eV
energy without entropy = -510.89184213 energy(sigma->0) = -510.89184213
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.8806 2-111.8794 3-111.8684 4-111.8652 5-111.8808
6-111.8794 7-111.8650 8-111.8675 9-111.8806 10-111.8794
11-111.8684 12-111.8652 13-111.8808 14-111.8794 15-111.8650
16-111.8675 17 -74.4231 18 -74.4241 19 -74.4286 20 -74.4294
21 -74.4231 22 -74.4241 23 -74.4286 24 -74.4294 25 -76.1789
26 -76.1742 27 -76.5644 28 -76.5669 29 -76.6051 30 -76.6066
31 -75.9268 32 -75.9247 33 -75.5057 34 -75.5055 35 -75.5378
36 -75.5376 37 -76.1735 38 -76.1742 39 -76.5787 40 -76.5794
41 -76.6092 42 -76.6010 43 -75.9347 44 -75.9375 45 -75.5046
46 -75.5062 47 -75.5401 48 -75.5402 49 -76.1789 50 -76.1742
51 -76.5644 52 -76.5669 53 -76.6051 54 -76.6066 55 -75.9268
56 -75.9247 57 -75.5057 58 -75.5055 59 -75.5378 60 -75.5376
61 -76.1735 62 -76.1742 63 -76.5787 64 -76.5794 65 -76.6092
66 -76.6010 67 -75.9347 68 -75.9375 69 -75.5046 70 -75.5062
71 -75.5401 72 -75.5402
E-fermi : -1.4745 XC(G=0): -4.5463 alpha+bet : -4.3546
Fermi energy: -1.4744631809
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.3982 1.00000
2 -76.3978 1.00000
3 -76.3970 1.00000
4 -76.3967 1.00000
5 -76.3929 1.00000
6 -76.3925 1.00000
7 -76.3915 1.00000
8 -76.3912 1.00000
9 -40.7510 1.00000
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25 -40.6678 1.00000
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27 -40.6613 1.00000
28 -40.6609 1.00000
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31 -40.6538 1.00000
32 -40.6490 1.00000
33 -24.0228 1.00000
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35 -24.0024 1.00000
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110 -23.5852 1.00000
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121 -19.3171 1.00000
122 -19.3162 1.00000
123 -19.2707 1.00000
124 -19.2688 1.00000
125 -19.2526 1.00000
126 -19.2263 1.00000
127 -19.1728 1.00000
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165 -11.0048 1.00000
166 -11.0044 1.00000
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168 -10.9352 1.00000
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174 -10.0680 1.00000
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187 -6.9220 1.00000
188 -6.9208 1.00000
189 -6.7780 1.00000
190 -6.7569 1.00000
191 -6.7555 1.00000
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194 -6.5541 1.00000
195 -6.5483 1.00000
196 -6.4654 1.00000
197 -6.4320 1.00000
198 -6.3701 1.00000
199 -6.3196 1.00000
200 -6.3191 1.00000
201 -6.2948 1.00000
202 -6.2864 1.00000
203 -6.2186 1.00000
204 -6.2181 1.00000
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206 -6.1308 1.00000
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208 -6.0202 1.00000
209 -5.8503 1.00000
210 -5.8201 1.00000
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212 -5.8102 1.00000
213 -5.8075 1.00000
214 -5.8052 1.00000
215 -5.7867 1.00000
216 -5.7858 1.00000
217 -5.6432 1.00000
218 -5.6418 1.00000
219 -5.6000 1.00000
220 -5.5532 1.00000
221 -5.4371 1.00000
222 -5.3304 1.00000
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224 -5.2507 1.00000
225 -5.2283 1.00000
226 -5.2229 1.00000
227 -5.1385 1.00000
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230 -5.0185 1.00000
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232 -4.8957 1.00000
233 -4.8695 1.00000
234 -4.8654 1.00000
235 -4.8213 1.00000
236 -4.8172 1.00000
237 -4.8166 1.00000
238 -4.7295 1.00000
239 -4.5482 1.00000
240 -4.5470 1.00000
241 -4.4901 1.00000
242 -4.4353 1.00000
243 -4.4348 1.00000
244 -4.4082 1.00000
245 -4.4075 1.00000
246 -4.3508 1.00000
247 -4.1440 1.00000
248 -4.1435 1.00000
249 -4.1387 1.00000
250 -4.1054 1.00000
251 -3.9899 1.00000
252 -3.9894 1.00000
253 -3.9491 1.00000
254 -3.9246 1.00000
255 -3.8746 1.00000
256 -3.8540 1.00000
257 -3.8537 1.00000
258 -3.8073 1.00000
259 -3.7459 1.00000
260 -3.7112 1.00000
261 -3.7010 1.00000
262 -3.7006 1.00000
263 -3.6465 1.00000
264 -3.5531 1.00000
265 -3.5527 1.00000
266 -3.5238 1.00000
267 -3.5235 1.00000
268 -3.4687 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 276.097396 electrons x Angstroem
Tr[quadrupol] -14829.103654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2470.933908 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -13.28529
E6 (eV) : -7.4799
E8 (eV) : -5.8054
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257144.73726259399.97010************ 0.46014 1289.16390 -0.11545
Hartree274257.04473275998.51404************ 0.12566 757.92039 0.02379
E(xc) -3136.64092 -3136.00589 -3138.80087 0.00078 1.45816 -0.00031
Local ************************543000.34448 -0.55897 -2022.05366 0.04543
n-local 500.34756 493.91087 434.92211 0.01428 8.09896 0.01668
augment 2958.51986 2971.17040 2968.44294 -0.00585 -1.12020 0.00362
Kinetic 9947.07184 9940.92859 9906.98015 0.01232 -36.17649 -0.00261
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -7.99119 -6.80320 -3.04300 -0.00211 2.11358 -0.03150
-------------------------------------------------------------------------------------
Total -21.93400 -17.42791 -31.22655 0.04625 -0.59537 -0.06035
in kB -12.58896 -10.00271 -17.92240 0.02654 -0.34171 -0.03464
external pressure = -13.50 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.776E+02 -.121E+03 -.449E+03 -.891E+02 0.137E+03 0.451E+03 0.115E+02 -.155E+02 -.227E+01 -.146E-07 0.483E-06 -.269E-07
0.240E+02 0.100E+03 -.832E+03 -.283E+02 -.113E+03 0.850E+03 0.431E+01 0.127E+02 -.179E+02 -.540E-06 -.224E-06 0.476E-06
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0.124E+03 0.800E+02 0.155E+04 -.135E+03 -.910E+02 -.156E+04 0.109E+02 0.110E+02 0.924E+01 -.138E-05 0.408E-06 0.921E-06
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0.152E+03 0.189E+02 0.787E+03 -.168E+03 -.235E+02 -.803E+03 0.166E+02 0.455E+01 0.166E+02 -.854E-06 0.363E-06 -.444E-06
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0.112E+03 0.746E+02 -.157E+04 -.123E+03 -.850E+02 0.158E+04 0.109E+02 0.104E+02 -.107E+02 -.946E-06 0.756E-06 -.532E-06
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0.124E+03 0.799E+02 0.155E+04 -.135E+03 -.909E+02 -.156E+04 0.109E+02 0.110E+02 0.925E+01 -.138E-05 0.390E-06 0.849E-06
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0.112E+03 0.746E+02 -.157E+04 -.123E+03 -.850E+02 0.158E+04 0.109E+02 0.104E+02 -.107E+02 -.100E-05 0.712E-06 -.545E-06
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0.124E+03 0.799E+02 0.155E+04 -.135E+03 -.909E+02 -.156E+04 0.109E+02 0.110E+02 0.925E+01 -.115E-05 0.435E-06 0.797E-06
-.124E+03 0.799E+02 0.155E+04 0.135E+03 -.909E+02 -.156E+04 -.109E+02 0.110E+02 0.925E+01 0.121E-05 0.509E-06 0.806E-06
-----------------------------------------------------------------------------------------------
0.184E-01 -.518E+02 -.424E+01 0.114E-12 -.597E-12 0.455E-12 -.114E+00 0.518E+02 0.417E+01 0.145E-05 -.115E-04 -.327E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51814 2.41720 7.01350 -0.043905 -0.034680 -0.050552
2.57971 5.10326 7.01348 0.048638 -0.029535 -0.050825
10.67417 3.47872 1.02090 0.007358 0.025578 0.034246
2.82205 0.79232 1.02028 0.019774 0.040922 0.079819
0.11947 2.41695 7.01312 -0.019765 -0.021535 -0.021025
7.97844 5.10321 7.01315 0.025954 -0.019367 -0.020603
5.27567 3.47852 1.02044 -0.012791 0.044301 0.081484
8.22089 0.79248 1.02063 -0.006292 0.023458 0.032821
5.51814 7.78970 7.01350 -0.043905 -0.034680 -0.050552
2.57971 10.47576 7.01348 0.048638 -0.029535 -0.050825
10.67417 8.85122 1.02090 0.007358 0.025578 0.034246
2.82205 6.16482 1.02028 0.019774 0.040922 0.079819
0.11947 7.78945 7.01312 -0.019765 -0.021535 -0.021025
7.97844 10.47571 7.01315 0.025954 -0.019367 -0.020603
5.27567 8.85102 1.02044 -0.012791 0.044301 0.081484
8.22089 6.16498 1.02063 -0.006292 0.023458 0.032821
2.85096 2.89278 4.04158 0.001806 -0.051497 0.036954
5.24694 0.20672 4.04195 -0.007778 -0.052275 0.012512
8.25120 2.89158 4.04143 -0.168535 0.080612 0.036202
10.64408 0.20592 4.04132 0.136289 0.049625 0.053175
2.85096 8.26528 4.04158 0.001806 -0.051497 0.036954
5.24694 5.57922 4.04195 -0.007778 -0.052275 0.012512
8.25120 8.26408 4.04143 -0.168535 0.080612 0.036202
10.64408 5.57842 4.04132 0.136289 0.049625 0.053175
0.95132 5.17643 2.68810 -0.014073 -0.031157 0.037979
1.74786 2.49020 2.68761 -0.008371 -0.030757 0.029905
3.79621 0.86324 3.08740 -0.050221 0.006924 0.033164
4.30116 3.54924 3.08780 0.070966 0.007019 0.026307
0.61174 1.61762 4.92815 -0.007091 0.022587 -0.037345
2.08774 4.30349 4.92813 0.018830 0.032294 -0.009477
4.80233 4.48742 5.42514 0.036369 0.007411 -0.128250
3.29582 1.80094 5.42501 -0.031005 0.014296 -0.131432
0.70449 0.47976 7.60049 -0.014707 0.004840 0.078594
1.99490 3.16600 7.60059 0.006267 -0.001871 0.077132
3.35190 4.20616 0.48793 -0.019574 0.004688 -0.046695
4.74592 1.51999 0.48804 0.006037 -0.009411 -0.047866
6.34993 5.17639 2.68765 -0.011264 -0.027661 0.038795
7.14638 2.49011 2.68761 0.011781 -0.030422 0.049087
9.19454 0.86363 3.08766 -0.045522 -0.037289 -0.007277
9.69994 3.54991 3.08805 0.067115 -0.038426 -0.009978
6.01039 1.61740 4.92793 -0.014753 0.039665 -0.004204
7.48625 4.30390 4.92836 0.017308 0.005739 -0.043993
10.20069 4.48761 5.42470 0.043169 0.002911 -0.104897
8.69454 1.80120 5.42437 -0.031390 -0.003493 -0.091553
6.10313 0.47966 7.60054 -0.011938 0.007077 0.076667
7.39354 3.16609 7.60041 0.011096 -0.002196 0.079235
8.75062 4.20613 0.48783 -0.019143 0.006514 -0.044000
10.14449 1.51993 0.48786 0.009361 -0.004888 -0.044108
0.95132 10.54893 2.68810 -0.014073 -0.031157 0.037979
1.74786 7.86270 2.68761 -0.008371 -0.030757 0.029905
3.79621 6.23574 3.08740 -0.050221 0.006924 0.033164
4.30116 8.92174 3.08780 0.070966 0.007019 0.026307
0.61174 6.99012 4.92815 -0.007091 0.022587 -0.037345
2.08774 9.67599 4.92813 0.018830 0.032294 -0.009477
4.80233 9.85992 5.42514 0.036369 0.007411 -0.128250
3.29582 7.17344 5.42501 -0.031005 0.014296 -0.131432
0.70449 5.85226 7.60049 -0.014707 0.004840 0.078594
1.99490 8.53850 7.60059 0.006267 -0.001871 0.077132
3.35190 9.57866 0.48793 -0.019574 0.004688 -0.046695
4.74592 6.89249 0.48804 0.006037 -0.009411 -0.047866
6.34993 10.54889 2.68765 -0.011264 -0.027661 0.038795
7.14638 7.86261 2.68761 0.011781 -0.030422 0.049087
9.19454 6.23613 3.08766 -0.045522 -0.037289 -0.007277
9.69994 8.92241 3.08805 0.067115 -0.038426 -0.009978
6.01039 6.98990 4.92793 -0.014753 0.039665 -0.004204
7.48625 9.67640 4.92836 0.017308 0.005739 -0.043993
10.20069 9.86011 5.42470 0.043169 0.002911 -0.104897
8.69454 7.17370 5.42437 -0.031390 -0.003493 -0.091553
6.10313 5.85216 7.60054 -0.011938 0.007077 0.076667
7.39354 8.53859 7.60041 0.011096 -0.002196 0.079235
8.75062 9.57863 0.48783 -0.019143 0.006514 -0.044000
10.14449 6.89243 0.48786 0.009361 -0.004888 -0.044108
-----------------------------------------------------------------------------------
total drift: -0.095841 -0.002095 -0.072021
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1946.7567728603 eV
energy without entropy= 1946.7567728603 energy(sigma->0) = 1946.75677286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.2986209E-01 (-0.5049907E+00)
number of electron 640.0000023 magnetization 0.0000014
augmentation part 157.6981096 magnetization 0.0000439
free energy = -0.510861980034E+03 energy without entropy= -0.510861980034E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) :-0.2415138E-01 (-0.3059847E-01)
number of electron 640.0000023 magnetization 0.0000012
augmentation part 157.7095343 magnetization 0.0000310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
1.4804
free energy = -0.510886131418E+03 energy without entropy= -0.510886131418E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.3512759E-02 (-0.4663057E-02)
number of electron 640.0000023 magnetization 0.0000010
augmentation part 157.7069438 magnetization 0.0000337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
0.9729 1.9629
free energy = -0.510889644178E+03 energy without entropy= -0.510889644178E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11964
total energy-change (2. order) :-0.8918197E-03 (-0.1426962E-02)
number of electron 640.0000023 magnetization 0.0000009
augmentation part 157.7046953 magnetization 0.0000285
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.4349 1.3102 0.7509
free energy = -0.510890535997E+03 energy without entropy= -0.510890535997E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12064
total energy-change (2. order) : 0.2108760E-04 (-0.1679113E-03)
number of electron 640.0000023 magnetization 0.0000008
augmentation part 157.7063180 magnetization 0.0000139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
2.2116 1.7455 0.9649 0.7344
free energy = -0.510890514910E+03 energy without entropy= -0.510890514910E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11901
total energy-change (2. order) :-0.1707805E-04 (-0.2564050E-04)
number of electron 640.0000023 magnetization 0.0000006
augmentation part 157.7066820 magnetization 0.0000037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.3895 2.3895 1.2596 0.9035 0.6845
free energy = -0.510890531988E+03 energy without entropy= -0.510890531988E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12377
total energy-change (2. order) :-0.1680170E-04 (-0.5033288E-05)
number of electron 640.0000023 magnetization 0.0000005
augmentation part 157.7066477 magnetization 0.0000015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
2.5377 2.5377 1.4873 0.9732 0.8313 0.6914
free energy = -0.510890548790E+03 energy without entropy= -0.510890548790E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12207
total energy-change (2. order) :-0.1308532E-04 (-0.1057269E-05)
number of electron 640.0000023 magnetization 0.0000004
augmentation part 157.7064423 magnetization 0.0000012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
2.4940 2.4940 1.6483 0.9872 0.9872 0.7503 0.6684
free energy = -0.510890561875E+03 energy without entropy= -0.510890561875E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12169
total energy-change (2. order) :-0.8899617E-05 (-0.1981815E-06)
number of electron 640.0000023 magnetization 0.0000003
augmentation part 157.7064542 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
2.7499 2.2216 2.2216 1.4207 1.0232 0.8868 0.6822 0.6520
free energy = -0.510890570775E+03 energy without entropy= -0.510890570775E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9058
total energy-change (2. order) :-0.1462839E-04 (-0.7413075E-07)
number of electron 640.0000023 magnetization 0.0000003
augmentation part 157.7064556 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
3.0481 2.2982 2.2982 1.6434 1.0176 1.0176 0.8349 0.6901 0.6343
free energy = -0.510890585403E+03 energy without entropy= -0.510890585403E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8035
total energy-change (2. order) :-0.8898118E-05 (-0.6185282E-07)
number of electron 640.0000023 magnetization 0.0000002
augmentation part 157.7064469 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
3.2751 2.4457 2.0925 2.0925 1.3067 1.0284 0.9090 0.7369 0.7010 0.6315
free energy = -0.510890594301E+03 energy without entropy= -0.510890594301E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9369
total energy-change (2. order) :-0.7320574E-05 (-0.4534484E-07)
number of electron 640.0000023 magnetization 0.0000001
augmentation part 157.7064127 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
4.3986 2.5247 2.3112 2.1589 1.5590 1.0150 1.0150 0.9022 0.7019 0.7019
0.6293
free energy = -0.510890601622E+03 energy without entropy= -0.510890601622E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8092
total energy-change (2. order) :-0.3193258E-05 (-0.1310217E-07)
number of electron 640.0000023 magnetization 0.0000001
augmentation part 157.7064045 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
5.5741 2.5772 2.5772 1.9284 1.9284 1.2158 1.0414 0.9257 0.8515 0.7002
0.6780 0.6269
free energy = -0.510890604815E+03 energy without entropy= -0.510890604815E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6621
total energy-change (2. order) :-0.1094770E-05 (-0.5108580E-08)
number of electron 640.0000023 magnetization 0.0000001
augmentation part 157.7064013 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
6.2625 2.8113 2.4301 2.0887 2.0887 1.4127 0.9890 0.9890 0.9227 0.7422
0.7125 0.6709 0.6251
free energy = -0.510890605910E+03 energy without entropy= -0.510890605910E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6068
total energy-change (2. order) :-0.3439491E-06 (-0.1613615E-08)
number of electron 640.0000023 magnetization 0.0000000
augmentation part 157.7064011 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8055
6.8054 3.0990 2.4618 2.4618 1.8325 1.8325 1.1170 1.1170 0.9333 0.9070
0.7061 0.7061 0.6744 0.6233
free energy = -0.510890606254E+03 energy without entropy= -0.510890606254E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5314
total energy-change (2. order) :-0.1126609E-06 (-0.7446994E-09)
number of electron 640.0000023 magnetization 0.0000000
augmentation part 157.7064010 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8201
6.9826 3.4581 2.5594 2.5594 1.9737 1.9737 1.3273 1.0395 0.9410 0.9410
0.8367 0.7310 0.6918 0.6638 0.6230
free energy = -0.510890606366E+03 energy without entropy= -0.510890606366E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4999
total energy-change (2. order) :-0.1120497E-08 (-0.5434559E-09)
number of electron 640.0000023 magnetization 0.0000000
augmentation part 157.7064010 magnetization 0.0000001
free energy = -0.510890606367E+03 energy without entropy= -0.510890606367E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9209 2-111.9234 3-111.8444 4-111.8553 5-111.9154
6-111.9195 7-111.8596 8-111.8439 9-111.9209 10-111.9234
11-111.8444 12-111.8553 13-111.9154 14-111.9195 15-111.8596
16-111.8439 17 -74.4483 18 -74.4481 19 -74.4233 20 -74.4210
21 -74.4483 22 -74.4481 23 -74.4233 24 -74.4210 25 -76.1851
26 -76.1885 27 -76.5810 28 -76.5779 29 -76.6464 30 -76.6385
31 -75.9948 32 -75.9994 33 -75.5325 34 -75.5363 35 -75.5222
36 -75.5226 37 -76.1987 38 -76.1939 39 -76.5214 40 -76.5234
41 -76.6342 42 -76.6563 43 -75.9544 44 -75.9452 45 -75.5363
46 -75.5331 47 -75.5106 48 -75.5097 49 -76.1851 50 -76.1885
51 -76.5810 52 -76.5779 53 -76.6464 54 -76.6385 55 -75.9948
56 -75.9994 57 -75.5325 58 -75.5363 59 -75.5222 60 -75.5226
61 -76.1987 62 -76.1939 63 -76.5214 64 -76.5234 65 -76.6342
66 -76.6563 67 -75.9544 68 -75.9452 69 -75.5363 70 -75.5331
71 -75.5106 72 -75.5097
E-fermi : -1.6256 XC(G=0): -4.5457 alpha+bet : -4.3546
Fermi energy: -1.6255597213
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.4178 1.00000
2 -76.4172 1.00000
3 -76.4170 1.00000
4 -76.4164 1.00000
5 -76.3926 1.00000
6 -76.3924 1.00000
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280 -3.1243 1.00000
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282 -3.1030 1.00000
283 -3.0861 1.00000
284 -3.0848 1.00000
285 -3.0692 1.00000
286 -3.0432 1.00000
287 -2.9304 1.00000
288 -2.9296 1.00000
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290 -2.8776 1.00000
291 -2.8113 1.00000
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295 -2.7576 1.00000
296 -2.7563 1.00000
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301 -2.7020 1.00000
302 -2.6524 1.00000
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305 -2.5237 1.00000
306 -2.5219 1.00000
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321 0.5750 0.00000
322 0.8919 0.00000
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325 0.9804 0.00000
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327 1.0653 0.00000
328 1.0912 0.00000
329 1.2696 0.00000
330 1.2717 0.00000
331 1.4010 0.00000
332 1.4081 0.00000
333 1.4082 0.00000
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335 1.4262 0.00000
336 1.4284 0.00000
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338 1.6528 0.00000
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340 1.7507 0.00000
341 1.8901 0.00000
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344 1.9785 0.00000
345 1.9794 0.00000
346 2.0531 0.00000
347 2.0866 0.00000
348 2.0867 0.00000
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350 2.3264 0.00000
351 2.3269 0.00000
352 2.3442 0.00000
353 2.4023 0.00000
354 2.4704 0.00000
355 2.6147 0.00000
356 2.7697 0.00000
357 2.7700 0.00000
358 2.7978 0.00000
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363 3.0704 0.00000
364 3.0928 0.00000
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380 4.0295 0.00000
381 4.1157 0.00000
382 4.1173 0.00000
383 4.1810 0.00000
384 4.2288 0.00000
385 4.2298 0.00000
386 4.3103 0.00000
387 4.3649 0.00000
388 4.4026 0.00000
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390 4.4284 0.00000
391 4.5617 0.00000
392 4.7170 0.00000
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394 4.7490 0.00000
395 4.7560 0.00000
396 4.8591 0.00000
397 4.8762 0.00000
398 4.9293 0.00000
399 4.9675 0.00000
400 4.9677 0.00000
401 4.9718 0.00000
402 5.0013 0.00000
403 5.1082 0.00000
404 5.1102 0.00000
405 5.1878 0.00000
406 5.1905 0.00000
407 5.1909 0.00000
408 5.2629 0.00000
409 5.3565 0.00000
410 5.4142 0.00000
411 5.4309 0.00000
412 5.4545 0.00000
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414 5.5264 0.00000
415 5.5410 0.00000
416 5.5931 0.00000
417 5.7220 0.00000
418 5.7610 0.00000
419 5.7778 0.00000
420 5.7918 0.00000
421 5.8751 0.00000
422 5.9052 0.00000
423 6.0498 0.00000
424 6.1065 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -76.4178 1.00000
2 -76.4172 1.00000
3 -76.4170 1.00000
4 -76.4164 1.00000
5 -76.3926 1.00000
6 -76.3924 1.00000
7 -76.3901 1.00000
8 -76.3900 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 276.519608 electrons x Angstroem
Tr[quadrupol] -14833.053770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2478.496871 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.28393
E6 (eV) : -7.4793
E8 (eV) : -5.8046
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257221.27712259489.39843************ -0.73961 1296.10469 -0.05087
Hartree274336.84614276078.84163************ -0.11347 761.89800 0.11596
E(xc) -3136.76445 -3136.08609 -3138.84767 -0.00132 1.46829 -0.00079
Local ************************543151.00708 0.81736 -2033.09574 -0.07857
n-local 499.67005 493.88156 435.89724 -0.02803 8.01566 -0.03023
augment 2958.46730 2970.95460 2968.36558 0.01100 -1.06308 0.01088
Kinetic 9947.12724 9941.61097 9907.46423 -0.04888 -35.81893 -0.03389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.90936 -2.98513 0.15223 0.00149 3.34869 0.01073
-------------------------------------------------------------------------------------
Total -20.09050 -12.78989 -25.76204 -0.10146 0.85757 -0.05678
in kB -11.53089 -7.34073 -14.78606 -0.05823 0.49220 -0.03259
external pressure = -11.22 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.466E-01 -.535E+02 -.512E+01 -.654E-12 -.185E-11 0.909E-12 -.145E+00 0.535E+02 0.505E+01 0.337E-05 0.631E-04 0.333E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51602 2.41552 7.01106 0.088680 0.020278 0.124729
2.58206 5.10183 7.01103 -0.089824 0.015176 0.129808
10.67452 3.47996 1.02255 -0.085452 0.024414 0.073126
2.82300 0.79429 1.02413 -0.029343 -0.047722 -0.150532
0.11851 2.41591 7.01211 -0.042946 -0.038008 -0.029438
7.97969 5.10228 7.01215 0.034831 -0.037557 -0.024788
5.27506 3.48065 1.02437 0.011877 -0.057717 -0.154189
8.22058 0.79361 1.02221 0.089925 0.030705 0.073260
5.51602 7.78802 7.01106 0.088680 0.020278 0.124729
2.58206 10.47433 7.01103 -0.089824 0.015176 0.129808
10.67452 8.85246 1.02255 -0.085452 0.024414 0.073126
2.82300 6.16679 1.02413 -0.029343 -0.047722 -0.150532
0.11851 7.78841 7.01211 -0.042946 -0.038008 -0.029438
7.97969 10.47478 7.01215 0.034831 -0.037557 -0.024788
5.27506 8.85315 1.02437 0.011877 -0.057717 -0.154189
8.22058 6.16611 1.02221 0.089925 0.030705 0.073260
2.85105 2.89030 4.04336 -0.337453 0.391162 -0.208934
5.24656 0.20420 4.04255 0.323970 0.400366 -0.132856
8.24307 2.89547 4.04318 0.464253 -0.163056 -0.175540
10.65066 0.20831 4.04388 -0.388886 -0.074586 -0.230270
2.85105 8.26280 4.04336 -0.337453 0.391162 -0.208934
5.24656 5.57670 4.04255 0.323970 0.400366 -0.132856
8.24307 8.26797 4.04318 0.464253 -0.163056 -0.175540
10.65066 5.58081 4.04388 -0.388886 -0.074586 -0.230270
0.95064 5.17493 2.68993 0.070920 -0.031540 -0.029021
1.74746 2.48872 2.68906 0.007326 -0.027106 0.057277
3.79379 0.86357 3.08900 0.099595 -0.231116 -0.049548
4.30458 3.54958 3.08907 -0.108719 -0.246130 -0.042489
0.61139 1.61871 4.92635 -0.026402 0.102313 0.128575
2.08865 4.30505 4.92767 -0.019379 0.045634 -0.002372
4.80408 4.48778 5.41896 0.038968 -0.078218 0.111536
3.29433 1.80163 5.41867 -0.032412 -0.083388 0.127692
0.70378 0.47999 7.60428 0.033791 -0.003530 0.042109
1.99520 3.16591 7.60431 0.001878 0.009769 0.049279
3.35096 4.20638 0.48568 -0.005975 0.021093 -0.018050
4.74621 1.51954 0.48573 0.010599 0.023929 -0.018454
6.34939 5.17506 2.68952 0.015698 -0.035913 0.025333
7.14695 2.48865 2.68998 -0.100806 -0.032554 -0.054249
9.19235 0.86184 3.08731 0.061120 0.001596 0.126512
9.70318 3.54806 3.08757 -0.080278 -0.017382 0.130193
6.00968 1.61931 4.92773 0.023707 0.040264 -0.015869
7.48708 4.30418 4.92624 0.016673 0.128703 0.141537
10.20277 4.48775 5.41964 0.009935 -0.062809 0.003633
8.69302 1.80103 5.41995 -0.023519 -0.021789 -0.039970
6.10255 0.48000 7.60423 0.007114 0.003807 0.050382
7.39408 3.16598 7.60424 -0.030569 0.000493 0.040804
8.74969 4.20644 0.48570 -0.011762 0.017264 -0.029178
10.14494 1.51970 0.48574 0.002866 0.013154 -0.030037
0.95064 10.54743 2.68993 0.070920 -0.031540 -0.029021
1.74746 7.86122 2.68906 0.007326 -0.027106 0.057277
3.79379 6.23607 3.08900 0.099595 -0.231116 -0.049548
4.30458 8.92208 3.08907 -0.108719 -0.246130 -0.042489
0.61139 6.99121 4.92635 -0.026402 0.102313 0.128575
2.08865 9.67755 4.92767 -0.019379 0.045634 -0.002372
4.80408 9.86028 5.41896 0.038968 -0.078218 0.111536
3.29433 7.17413 5.41867 -0.032412 -0.083388 0.127692
0.70378 5.85249 7.60428 0.033791 -0.003530 0.042109
1.99520 8.53841 7.60431 0.001878 0.009769 0.049279
3.35096 9.57888 0.48568 -0.005975 0.021093 -0.018050
4.74621 6.89204 0.48573 0.010599 0.023929 -0.018454
6.34939 10.54756 2.68952 0.015698 -0.035913 0.025333
7.14695 7.86115 2.68998 -0.100806 -0.032554 -0.054249
9.19235 6.23434 3.08731 0.061120 0.001596 0.126512
9.70318 8.92056 3.08757 -0.080278 -0.017382 0.130193
6.00968 6.99181 4.92773 0.023707 0.040264 -0.015869
7.48708 9.67668 4.92624 0.016673 0.128703 0.141537
10.20277 9.86025 5.41964 0.009935 -0.062809 0.003633
8.69302 7.17353 5.41995 -0.023519 -0.021789 -0.039970
6.10255 5.85250 7.60423 0.007114 0.003807 0.050382
7.39408 8.53848 7.60424 -0.030569 0.000493 0.040804
8.74969 9.57894 0.48570 -0.011762 0.017264 -0.029178
10.14494 6.89220 0.48574 0.002866 0.013154 -0.030037
-----------------------------------------------------------------------------------
total drift: -0.098353 -0.001784 -0.069069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1954.3223374706 eV
energy without entropy= 1954.3223374706 energy(sigma->0) = 1954.32233747
d Force =-0.3499694E-02[-0.294E-01, 0.224E-01] d Energy =-0.7565565E+01 0.756E+01
d Force =-0.9233717E+02[-0.925E+02,-0.922E+02] d Ewald =-0.9233695E+02-0.220E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 7.565565 1 .order 0.003500 -0.022369 0.029369
(g-gl).g = 0.224E-01 g.g = 0.224E-01 gl.gl = 0.000E+00
g(Force) = 0.224E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.43236 (harmonic = 0.43236) maximal distance =0.00284272
next E = 1946.751937 (d E = -0.00484)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9160
total energy-change (2. order) : 0.4008757E-02 (-0.1625715E+00)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7081261 magnetization 0.0000016
free energy = -0.510886597609E+03 energy without entropy= -0.510886597609E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) :-0.7669180E-02 (-0.9736468E-02)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7077774 magnetization 0.0000174
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
1.4906
free energy = -0.510894266789E+03 energy without entropy= -0.510894266789E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.1074779E-02 (-0.1450343E-02)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7068994 magnetization 0.0000120
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
0.9747 2.0018
free energy = -0.510895341569E+03 energy without entropy= -0.510895341569E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11972
total energy-change (2. order) :-0.2897048E-03 (-0.4595659E-03)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7074268 magnetization 0.0000015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
2.4270 1.3383 0.7646
free energy = -0.510895631274E+03 energy without entropy= -0.510895631274E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12094
total energy-change (2. order) : 0.3891968E-05 (-0.5285306E-04)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7067737 magnetization 0.0000018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
2.1495 1.8515 0.9738 0.7441
free energy = -0.510895627382E+03 energy without entropy= -0.510895627382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11960
total energy-change (2. order) :-0.4677815E-05 (-0.8083797E-05)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7066554 magnetization 0.0000021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
2.3991 2.3991 1.2573 0.8916 0.6818
free energy = -0.510895632059E+03 energy without entropy= -0.510895632059E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12305
total energy-change (2. order) :-0.4443151E-05 (-0.1544286E-05)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7066185 magnetization 0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
2.5363 2.5363 1.5230 0.9730 0.8261 0.6877
free energy = -0.510895636503E+03 energy without entropy= -0.510895636503E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.3564433E-05 (-0.3362900E-06)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7066952 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
2.4848 2.4848 1.6875 0.9893 0.9893 0.7689 0.6727
free energy = -0.510895640067E+03 energy without entropy= -0.510895640067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.2478439E-05 (-0.6522322E-07)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7066901 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
2.7285 2.2471 2.2471 1.4565 1.0214 0.8727 0.6726 0.6511
free energy = -0.510895642545E+03 energy without entropy= -0.510895642545E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8950
total energy-change (2. order) :-0.4378599E-05 (-0.2348385E-07)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7066880 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
3.0146 2.2682 2.2682 1.7037 1.0408 1.0408 0.8408 0.6856 0.6398
free energy = -0.510895646924E+03 energy without entropy= -0.510895646924E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7750
total energy-change (2. order) :-0.2937391E-05 (-0.1733094E-07)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7066909 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
3.3550 2.4171 2.1102 2.1102 1.3299 1.0337 0.8893 0.7560 0.7057 0.6409
free energy = -0.510895649861E+03 energy without entropy= -0.510895649861E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8635
total energy-change (2. order) :-0.2448462E-05 (-0.1326879E-07)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7067103 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
4.3729 2.4415 2.4415 2.0630 1.5760 1.0268 1.0268 0.8827 0.7056 0.7056
0.6363
free energy = -0.510895652310E+03 energy without entropy= -0.510895652310E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6768
total energy-change (2. order) :-0.1022912E-05 (-0.4242208E-08)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7067133 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
5.5441 2.7338 2.4693 1.9780 1.9780 1.2516 1.0314 0.9711 0.8530 0.6922
0.6892 0.6345
free energy = -0.510895653333E+03 energy without entropy= -0.510895653333E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6281
total energy-change (2. order) :-0.4525791E-06 (-0.1886137E-08)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7067155 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7519
6.2403 2.8282 2.3796 2.1101 2.1101 1.4147 0.9985 0.9985 0.9240 0.7732
0.7014 0.6635 0.6326
free energy = -0.510895653785E+03 energy without entropy= -0.510895653785E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5389
total energy-change (2. order) :-0.1568842E-06 (-0.6151269E-09)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7067145 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
6.8157 3.0328 2.4574 2.4574 1.8289 1.8289 1.1411 1.1411 0.9702 0.8772
0.7090 0.7090 0.6558 0.6258
free energy = -0.510895653942E+03 energy without entropy= -0.510895653942E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5161
total energy-change (2. order) :-0.1067965E-06 (-0.5061001E-09)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7067162 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8107
6.9867 3.2888 2.5418 2.5418 1.9952 1.9952 1.3342 1.0527 0.9553 0.9553
0.7949 0.7524 0.6875 0.6544 0.6238
free energy = -0.510895654049E+03 energy without entropy= -0.510895654049E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 35
--------------------------------------------
eigenvalue-minimisations : 4821
total energy-change (2. order) :-0.4871981E-07 (-0.4254371E-09)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7067154 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8231
7.0918 4.0354 2.6857 2.3526 2.3526 1.7224 1.5021 1.0895 1.0895 0.9704
0.8825 0.7192 0.7192 0.6670 0.6670 0.6225
free energy = -0.510895654098E+03 energy without entropy= -0.510895654098E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4139
total energy-change (2. order) :-0.1706940E-07 (-0.3625721E-09)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7067158 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8027
7.1738 4.3603 2.7695 2.4087 2.2524 1.7146 1.7146 1.1704 1.1704 0.9259
0.9259 0.7717 0.7717 0.6819 0.6608 0.6310 0.5423
free energy = -0.510895654115E+03 energy without entropy= -0.510895654115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3745
total energy-change (2. order) :-0.8003553E-08 (-0.3726667E-09)
number of electron 640.0000020 magnetization 0.0000000
augmentation part 157.7067158 magnetization -0.0000001
free energy = -0.510895654123E+03 energy without entropy= -0.510895654123E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.8980 2-111.8984 3-111.8581 4-111.8609 5-111.8958
6-111.8967 7-111.8627 8-111.8573 9-111.8980 10-111.8984
11-111.8581 12-111.8609 13-111.8958 14-111.8967 15-111.8627
16-111.8573 17 -74.4340 18 -74.4345 19 -74.4263 20 -74.4258
21 -74.4340 22 -74.4345 23 -74.4263 24 -74.4258 25 -76.1816
26 -76.1804 27 -76.5715 28 -76.5716 29 -76.6229 30 -76.6204
31 -75.9561 32 -75.9569 33 -75.5173 34 -75.5188 35 -75.5311
36 -75.5311 37 -76.1844 38 -76.1827 39 -76.5539 40 -76.5552
41 -76.6200 42 -76.6249 43 -75.9432 44 -75.9409 45 -75.5183
46 -75.5178 47 -75.5274 48 -75.5270 49 -76.1816 50 -76.1804
51 -76.5715 52 -76.5716 53 -76.6229 54 -76.6204 55 -75.9561
56 -75.9569 57 -75.5173 58 -75.5188 59 -75.5311 60 -75.5311
61 -76.1844 62 -76.1827 63 -76.5539 64 -76.5552 65 -76.6200
66 -76.6249 67 -75.9432 68 -75.9409 69 -75.5183 70 -75.5178
71 -75.5274 72 -75.5270
E-fermi : -1.4949 XC(G=0): -4.5464 alpha+bet : -4.3546
Fermi energy: -1.4949087529
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.4036 1.00000
2 -76.4031 1.00000
3 -76.4026 1.00000
4 -76.4022 1.00000
5 -76.3955 1.00000
6 -76.3950 1.00000
7 -76.3945 1.00000
8 -76.3940 1.00000
9 -40.7560 1.00000
10 -40.7555 1.00000
11 -40.7524 1.00000
12 -40.7517 1.00000
13 -40.7455 1.00000
14 -40.7451 1.00000
15 -40.7446 1.00000
16 -40.7393 1.00000
17 -40.7370 1.00000
18 -40.7314 1.00000
19 -40.7278 1.00000
20 -40.7274 1.00000
21 -40.7232 1.00000
22 -40.7188 1.00000
23 -40.7185 1.00000
24 -40.7109 1.00000
25 -40.6773 1.00000
26 -40.6707 1.00000
27 -40.6705 1.00000
28 -40.6679 1.00000
29 -40.6654 1.00000
30 -40.6608 1.00000
31 -40.6606 1.00000
32 -40.6553 1.00000
33 -24.0372 1.00000
34 -24.0168 1.00000
35 -24.0137 1.00000
36 -24.0135 1.00000
37 -24.0132 1.00000
38 -24.0060 1.00000
39 -24.0058 1.00000
40 -24.0057 1.00000
41 -24.0034 1.00000
42 -23.9810 1.00000
43 -23.9761 1.00000
44 -23.9754 1.00000
45 -23.9750 1.00000
46 -23.9665 1.00000
47 -23.9659 1.00000
48 -23.9655 1.00000
49 -23.8985 1.00000
50 -23.8944 1.00000
51 -23.8549 1.00000
52 -23.8466 1.00000
53 -23.8265 1.00000
54 -23.8264 1.00000
55 -23.8236 1.00000
56 -23.8233 1.00000
57 -23.8092 1.00000
58 -23.8055 1.00000
59 -23.7976 1.00000
60 -23.7934 1.00000
61 -23.7932 1.00000
62 -23.7928 1.00000
63 -23.7906 1.00000
64 -23.7904 1.00000
65 -23.7901 1.00000
66 -23.7899 1.00000
67 -23.7835 1.00000
68 -23.7832 1.00000
69 -23.7687 1.00000
70 -23.7614 1.00000
71 -23.7601 1.00000
72 -23.7590 1.00000
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74 -23.7537 1.00000
75 -23.7499 1.00000
76 -23.7489 1.00000
77 -23.7452 1.00000
78 -23.7448 1.00000
79 -23.7409 1.00000
80 -23.7385 1.00000
81 -23.7380 1.00000
82 -23.7365 1.00000
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84 -23.7351 1.00000
85 -23.7215 1.00000
86 -23.7131 1.00000
87 -23.7111 1.00000
88 -23.7098 1.00000
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90 -23.7052 1.00000
91 -23.7047 1.00000
92 -23.6997 1.00000
93 -23.6988 1.00000
94 -23.6837 1.00000
95 -23.6731 1.00000
96 -23.6572 1.00000
97 -23.6558 1.00000
98 -23.6423 1.00000
99 -23.6353 1.00000
100 -23.6268 1.00000
101 -23.6264 1.00000
102 -23.6241 1.00000
103 -23.6234 1.00000
104 -23.6186 1.00000
105 -23.6064 1.00000
106 -23.6020 1.00000
107 -23.6003 1.00000
108 -23.5972 1.00000
109 -23.5964 1.00000
110 -23.5864 1.00000
111 -23.5788 1.00000
112 -23.5545 1.00000
113 -20.3031 1.00000
114 -19.9468 1.00000
115 -19.7527 1.00000
116 -19.7521 1.00000
117 -19.7334 1.00000
118 -19.6504 1.00000
119 -19.6501 1.00000
120 -19.5301 1.00000
121 -19.3240 1.00000
122 -19.3232 1.00000
123 -19.2792 1.00000
124 -19.2785 1.00000
125 -19.2618 1.00000
126 -19.2258 1.00000
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130 -18.8952 1.00000
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133 -18.8779 1.00000
134 -18.7385 1.00000
135 -18.7248 1.00000
136 -18.7121 1.00000
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140 -18.5721 1.00000
141 -18.4034 1.00000
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145 -18.3347 1.00000
146 -18.3134 1.00000
147 -18.2435 1.00000
148 -18.2356 1.00000
149 -18.2043 1.00000
150 -18.2041 1.00000
151 -18.1930 1.00000
152 -18.1926 1.00000
153 -18.0969 1.00000
154 -18.0966 1.00000
155 -18.0850 1.00000
156 -18.0849 1.00000
157 -17.5562 1.00000
158 -17.5297 1.00000
159 -17.5187 1.00000
160 -17.5136 1.00000
161 -11.8122 1.00000
162 -11.7264 1.00000
163 -11.5526 1.00000
164 -11.5330 1.00000
165 -11.0031 1.00000
166 -11.0025 1.00000
167 -10.9476 1.00000
168 -10.9473 1.00000
169 -10.8489 1.00000
170 -10.8481 1.00000
171 -10.7980 1.00000
172 -10.7976 1.00000
173 -10.1365 1.00000
174 -10.0660 1.00000
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178 -7.3338 1.00000
179 -7.3334 1.00000
180 -7.3334 1.00000
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184 -7.1176 1.00000
185 -6.9386 1.00000
186 -6.9285 1.00000
187 -6.9264 1.00000
188 -6.9259 1.00000
189 -6.7875 1.00000
190 -6.7713 1.00000
191 -6.7707 1.00000
192 -6.6547 1.00000
193 -6.5607 1.00000
194 -6.5579 1.00000
195 -6.5577 1.00000
196 -6.4775 1.00000
197 -6.4420 1.00000
198 -6.3730 1.00000
199 -6.3288 1.00000
200 -6.3285 1.00000
201 -6.2952 1.00000
202 -6.2935 1.00000
203 -6.2248 1.00000
204 -6.2242 1.00000
205 -6.1390 1.00000
206 -6.1390 1.00000
207 -6.0359 1.00000
208 -6.0251 1.00000
209 -5.8619 1.00000
210 -5.8291 1.00000
211 -5.8289 1.00000
212 -5.8226 1.00000
213 -5.8165 1.00000
214 -5.8158 1.00000
215 -5.7956 1.00000
216 -5.7951 1.00000
217 -5.6480 1.00000
218 -5.6478 1.00000
219 -5.6119 1.00000
220 -5.5552 1.00000
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224 -5.2606 1.00000
225 -5.2305 1.00000
226 -5.2270 1.00000
227 -5.1445 1.00000
228 -5.1037 1.00000
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230 -5.0225 1.00000
231 -4.9733 1.00000
232 -4.9008 1.00000
233 -4.8713 1.00000
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236 -4.8228 1.00000
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238 -4.7308 1.00000
239 -4.5588 1.00000
240 -4.5583 1.00000
241 -4.4998 1.00000
242 -4.4456 1.00000
243 -4.4455 1.00000
244 -4.4165 1.00000
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246 -4.3552 1.00000
247 -4.1499 1.00000
248 -4.1495 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 276.277955 electrons x Angstroem
Tr[quadrupol] -14830.799854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2474.166792 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.28662
E6 (eV) : -7.4806
E8 (eV) : -5.8060
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257177.89225259438.57949************ -0.05819 1292.16932 -0.08602
Hartree274291.58683276033.23512************ 0.02369 759.64206 0.06316
E(xc) -3136.69357 -3136.03995 -3138.82040 -0.00014 1.46253 -0.00052
Local ************************543065.56225 0.03426 -2026.83331 -0.00864
n-local 500.05288 493.89489 435.34073 -0.00403 8.06333 -0.00330
augment 2958.49733 2971.07797 2968.41020 0.00144 -1.09577 0.00666
Kinetic 9947.09040 9941.21953 9907.18398 -0.01432 -36.02171 -0.01624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -7.66527 -6.40911 -2.70586 -0.00021 2.24206 -0.00942
-------------------------------------------------------------------------------------
Total -22.14942 -16.69240 -29.91872 -0.01750 -0.37151 -0.05431
in kB -12.71260 -9.58056 -17.17177 -0.01004 -0.21323 -0.03117
external pressure = -13.15 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.776E+02 -.121E+03 -.449E+03 -.891E+02 0.136E+03 0.451E+03 0.115E+02 -.155E+02 -.217E+01 -.363E-05 0.762E-06 0.159E-06
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0.151E+03 0.195E+02 0.787E+03 -.168E+03 -.242E+02 -.804E+03 0.166E+02 0.462E+01 0.167E+02 0.165E-05 0.116E-05 0.159E-05
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0.111E+03 0.747E+02 -.157E+04 -.122E+03 -.852E+02 0.158E+04 0.108E+02 0.104E+02 -.107E+02 0.685E-05 0.129E-05 0.272E-05
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0.124E+03 0.799E+02 0.155E+04 -.135E+03 -.909E+02 -.156E+04 0.108E+02 0.110E+02 0.928E+01 0.575E-06 -.496E-07 -.157E-05
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0.111E+03 0.747E+02 -.157E+04 -.122E+03 -.852E+02 0.158E+04 0.108E+02 0.104E+02 -.107E+02 0.682E-05 0.125E-05 0.273E-05
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0.124E+03 0.799E+02 0.155E+04 -.135E+03 -.909E+02 -.156E+04 0.108E+02 0.110E+02 0.928E+01 0.589E-06 -.137E-07 -.154E-05
-.124E+03 0.798E+02 0.155E+04 0.135E+03 -.907E+02 -.156E+04 -.109E+02 0.110E+02 0.927E+01 0.708E-06 0.121E-05 -.170E-05
-----------------------------------------------------------------------------------------------
0.310E-01 -.526E+02 -.462E+01 0.199E-12 -.639E-12 -.318E-11 -.128E+00 0.526E+02 0.454E+01 -.295E-04 -.729E-05 0.421E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51722 2.41647 7.01244 0.009209 -0.018973 0.001635
2.58073 5.10264 7.01242 -0.006292 -0.017634 0.005027
10.67432 3.47926 1.02161 -0.033566 0.027006 0.061739
2.82246 0.79317 1.02195 0.004443 0.010454 0.005468
0.11906 2.41650 7.01269 -0.028232 -0.030236 -0.035996
7.97898 5.10281 7.01272 0.027505 -0.029995 -0.035392
5.27541 3.47944 1.02214 -0.007320 0.008893 0.005898
8.22076 0.79297 1.02131 0.035166 0.029978 0.062384
5.51722 7.78897 7.01244 0.009209 -0.018973 0.001635
2.58073 10.47514 7.01242 -0.006292 -0.017634 0.005027
10.67432 8.85176 1.02161 -0.033566 0.027006 0.061739
2.82246 6.16567 1.02195 0.004443 0.010454 0.005468
0.11906 7.78900 7.01269 -0.028232 -0.030236 -0.035996
7.97898 10.47531 7.01272 0.027505 -0.029995 -0.035392
5.27541 8.85194 1.02214 -0.007320 0.008893 0.005898
8.22076 6.16547 1.02131 0.035166 0.029978 0.062384
2.85100 2.89171 4.04235 -0.102891 0.105790 -0.073913
5.24678 0.20563 4.04221 0.094294 0.106914 -0.055662
8.24769 2.89326 4.04219 0.116740 -0.037896 -0.058393
10.64693 0.20695 4.04243 -0.102764 -0.013398 -0.071452
2.85100 8.26421 4.04235 -0.102891 0.105790 -0.073913
5.24678 5.57813 4.04221 0.094294 0.106914 -0.055662
8.24769 8.26576 4.04219 0.116740 -0.037896 -0.058393
10.64693 5.57945 4.04243 -0.102764 -0.013398 -0.071452
0.95103 5.17578 2.68889 0.023612 -0.032291 0.010108
1.74769 2.48956 2.68824 -0.001431 -0.029353 0.042542
3.79517 0.86338 3.08810 0.001100 -0.065894 0.012880
4.30264 3.54938 3.08835 0.007810 -0.069896 0.013243
0.61159 1.61810 4.92737 -0.000220 0.065177 0.027535
2.08814 4.30417 4.92793 -0.001376 0.040258 -0.008994
4.80308 4.48757 5.42247 0.031172 -0.033955 -0.030837
3.29517 1.80124 5.42227 -0.024841 -0.032534 -0.026225
0.70418 0.47986 7.60213 0.006425 0.001150 0.062675
1.99503 3.16597 7.60220 0.004399 0.003106 0.064744
3.35149 4.20625 0.48696 -0.013712 0.011754 -0.034082
4.74605 1.51980 0.48704 0.008062 0.005026 -0.034894
6.34970 5.17581 2.68846 0.000318 -0.031535 0.033924
7.14662 2.48948 2.68863 -0.037732 -0.032300 0.005878
9.19359 0.86286 3.08751 -0.005252 -0.007091 0.057907
9.70134 3.54911 3.08785 0.006973 -0.020330 0.056159
6.01008 1.61823 4.92785 0.007604 0.043135 -0.012719
7.48661 4.30402 4.92745 0.000996 0.066932 0.028528
10.20159 4.48767 5.42251 0.026014 -0.027759 -0.060532
8.69388 1.80113 5.42246 -0.026076 -0.013066 -0.071103
6.10288 0.47981 7.60214 -0.003707 0.005582 0.064921
7.39377 3.16604 7.60207 -0.007038 -0.001091 0.062429
8.75022 4.20626 0.48691 -0.015946 0.011142 -0.037489
10.14468 1.51983 0.48694 0.006555 0.002930 -0.037940
0.95103 10.54828 2.68889 0.023612 -0.032291 0.010108
1.74769 7.86206 2.68824 -0.001431 -0.029353 0.042542
3.79517 6.23588 3.08810 0.001100 -0.065894 0.012880
4.30264 8.92188 3.08835 0.007810 -0.069896 0.013243
0.61159 6.99060 4.92737 -0.000220 0.065177 0.027535
2.08814 9.67667 4.92793 -0.001376 0.040258 -0.008994
4.80308 9.86007 5.42247 0.031172 -0.033955 -0.030837
3.29517 7.17374 5.42227 -0.024841 -0.032534 -0.026225
0.70418 5.85236 7.60213 0.006425 0.001150 0.062675
1.99503 8.53847 7.60220 0.004399 0.003106 0.064744
3.35149 9.57875 0.48696 -0.013712 0.011754 -0.034082
4.74605 6.89230 0.48704 0.008062 0.005026 -0.034894
6.34970 10.54831 2.68846 0.000318 -0.031535 0.033924
7.14662 7.86198 2.68863 -0.037732 -0.032300 0.005878
9.19359 6.23536 3.08751 -0.005252 -0.007091 0.057907
9.70134 8.92161 3.08785 0.006973 -0.020330 0.056159
6.01008 6.99073 4.92785 0.007604 0.043135 -0.012719
7.48661 9.67652 4.92745 0.000996 0.066932 0.028528
10.20159 9.86017 5.42251 0.026014 -0.027759 -0.060532
8.69388 7.17363 5.42246 -0.026076 -0.013066 -0.071103
6.10288 5.85231 7.60214 -0.003707 0.005582 0.064921
7.39377 8.53854 7.60207 -0.007038 -0.001091 0.062429
8.75022 9.57876 0.48691 -0.015946 0.011142 -0.037489
10.14468 6.89233 0.48694 0.006555 0.002930 -0.037940
-----------------------------------------------------------------------------------
total drift: -0.096922 -0.001982 -0.070808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1949.9845203848 eV
energy without entropy= 1949.9845203848 energy(sigma->0) = 1949.98452038
d Force = 0.7983220E-02[-0.704E-03, 0.167E-01] d Energy = 0.4337817E+01-0.433E+01
d Force = 0.5244525E+02[ 0.524E+02, 0.525E+02] d Ewald = 0.5244521E+02 0.424E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8800
total energy-change (2. order) : 0.5029254E-02 (-0.3163287E+00)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.6948292 magnetization -0.0000098
free energy = -0.510890624861E+03 energy without entropy= -0.510890624861E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.8398468E-02 (-0.1019277E-01)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7065646 magnetization -0.0000121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
1.3407
free energy = -0.510899023328E+03 energy without entropy= -0.510899023328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.1435218E-02 (-0.1764984E-02)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7041778 magnetization -0.0000018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
1.1387 1.7161
free energy = -0.510900458546E+03 energy without entropy= -0.510900458546E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11746
total energy-change (2. order) :-0.3364572E-03 (-0.5113248E-03)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7028879 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
2.3973 1.4327 0.7067
free energy = -0.510900795003E+03 energy without entropy= -0.510900795003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12099
total energy-change (2. order) : 0.2286005E-04 (-0.6372226E-04)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7036949 magnetization -0.0000030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
1.9899 1.9899 0.9726 0.7212
free energy = -0.510900772143E+03 energy without entropy= -0.510900772143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.6356495E-05 (-0.9756434E-05)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7040587 magnetization -0.0000016
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.3840 2.3840 1.2300 0.9641 0.6522
free energy = -0.510900778500E+03 energy without entropy= -0.510900778500E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11927
total energy-change (2. order) :-0.6048882E-05 (-0.1856844E-05)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7040168 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
2.6485 2.4737 1.4435 1.0003 0.7487 0.6575
free energy = -0.510900784549E+03 energy without entropy= -0.510900784549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) :-0.6221831E-05 (-0.5893841E-06)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7039231 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
2.5296 2.5296 1.6291 0.9820 0.9820 0.6530 0.7046
free energy = -0.510900790771E+03 energy without entropy= -0.510900790771E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.6130635E-05 (-0.1197528E-06)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7038821 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
3.0761 2.2457 2.2457 1.4403 1.0444 0.9537 0.6693 0.6693
free energy = -0.510900796901E+03 energy without entropy= -0.510900796901E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9111
total energy-change (2. order) :-0.1221163E-04 (-0.7670662E-07)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7038850 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
3.2943 2.4031 2.4031 1.5722 1.0068 1.0068 0.7643 0.6672 0.6954
free energy = -0.510900809113E+03 energy without entropy= -0.510900809113E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8666
total energy-change (2. order) :-0.4236834E-05 (-0.4459219E-07)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7038743 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
3.4718 2.5365 2.2160 1.8283 1.1006 1.1006 0.8576 0.6627 0.7195 0.7195
free energy = -0.510900813350E+03 energy without entropy= -0.510900813350E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8638
total energy-change (2. order) :-0.3632726E-05 (-0.2544651E-07)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7038608 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
4.9590 2.7393 2.2837 2.2837 1.5003 1.0306 1.0306 0.7886 0.7635 0.6676
0.6676
free energy = -0.510900816982E+03 energy without entropy= -0.510900816982E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7458
total energy-change (2. order) :-0.2412751E-05 (-0.1015753E-07)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7038467 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7342
5.6568 2.8916 2.2259 2.2259 1.7733 1.1117 1.1117 0.8908 0.8908 0.7113
0.6606 0.6606
free energy = -0.510900819395E+03 energy without entropy= -0.510900819395E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6911
total energy-change (2. order) :-0.5331822E-06 (-0.3376893E-08)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7038532 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
6.1530 2.8971 2.4916 2.0356 2.0356 1.2374 1.1772 0.9670 0.8000 0.7506
0.6674 0.6698 0.6698
free energy = -0.510900819928E+03 energy without entropy= -0.510900819928E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5568
total energy-change (2. order) :-0.2065790E-06 (-0.7780479E-09)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7038466 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8142
6.9121 3.1166 2.5997 2.2382 2.2382 1.6368 1.0760 1.0760 0.9235 0.7960
0.7960 0.6808 0.6691 0.6404
free energy = -0.510900820135E+03 energy without entropy= -0.510900820135E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5322
total energy-change (2. order) :-0.7590279E-07 (-0.7006856E-09)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7038501 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7985
6.9726 3.4106 2.5277 2.5277 1.9022 1.9022 1.1663 1.1663 0.8845 0.8845
0.8848 0.7675 0.6848 0.6668 0.6297
free energy = -0.510900820211E+03 energy without entropy= -0.510900820211E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) :-0.4758476E-08 (-0.5821675E-09)
number of electron 640.0000025 magnetization 0.0000000
augmentation part 157.7038501 magnetization 0.0000001
free energy = -0.510900820216E+03 energy without entropy= -0.510900820216E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9052 2-111.9079 3-111.8698 4-111.8655 5-111.9083
6-111.9111 7-111.8686 8-111.8673 9-111.9052 10-111.9079
11-111.8698 12-111.8655 13-111.9083 14-111.9111 15-111.8686
16-111.8673 17 -74.4385 18 -74.4374 19 -74.4432 20 -74.4429
21 -74.4385 22 -74.4374 23 -74.4432 24 -74.4429 25 -76.2052
26 -76.2089 27 -76.5737 28 -76.5716 29 -76.6344 30 -76.6348
31 -75.9573 32 -75.9588 33 -75.5223 34 -75.5216 35 -75.5320
36 -75.5319 37 -76.2116 38 -76.2054 39 -76.5801 40 -76.5793
41 -76.6311 42 -76.6383 43 -75.9703 44 -75.9684 45 -75.5213
46 -75.5226 47 -75.5336 48 -75.5335 49 -76.2052 50 -76.2089
51 -76.5737 52 -76.5716 53 -76.6344 54 -76.6348 55 -75.9573
56 -75.9588 57 -75.5223 58 -75.5216 59 -75.5320 60 -75.5319
61 -76.2116 62 -76.2054 63 -76.5801 64 -76.5793 65 -76.6311
66 -76.6383 67 -75.9703 68 -75.9684 69 -75.5213 70 -75.5226
71 -75.5336 72 -75.5335
E-fermi : -1.5138 XC(G=0): -4.5458 alpha+bet : -4.3546
Fermi energy: -1.5138498108
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.4127 1.00000
2 -76.4122 1.00000
3 -76.4118 1.00000
4 -76.4113 1.00000
5 -76.4078 1.00000
6 -76.4075 1.00000
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280 -3.1237 1.00000
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282 -3.1193 1.00000
283 -3.0863 1.00000
284 -3.0858 1.00000
285 -3.0706 1.00000
286 -3.0501 1.00000
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288 -2.9327 1.00000
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290 -2.8853 1.00000
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295 -2.7583 1.00000
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300 -2.7117 1.00000
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302 -2.6651 1.00000
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305 -2.5169 1.00000
306 -2.5155 1.00000
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321 0.5839 0.00000
322 0.8946 0.00000
323 0.9044 0.00000
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325 0.9775 0.00000
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327 1.0556 0.00000
328 1.0906 0.00000
329 1.2777 0.00000
330 1.2795 0.00000
331 1.3992 0.00000
332 1.4016 0.00000
333 1.4051 0.00000
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335 1.4255 0.00000
336 1.4276 0.00000
337 1.5548 0.00000
338 1.6542 0.00000
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340 1.7487 0.00000
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345 1.9726 0.00000
346 2.0462 0.00000
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348 2.0836 0.00000
349 2.2649 0.00000
350 2.3211 0.00000
351 2.3215 0.00000
352 2.3381 0.00000
353 2.3967 0.00000
354 2.4757 0.00000
355 2.6152 0.00000
356 2.7734 0.00000
357 2.7738 0.00000
358 2.7969 0.00000
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362 2.9987 0.00000
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364 3.1000 0.00000
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366 3.2366 0.00000
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381 4.1145 0.00000
382 4.1161 0.00000
383 4.1827 0.00000
384 4.2282 0.00000
385 4.2296 0.00000
386 4.3097 0.00000
387 4.3616 0.00000
388 4.4009 0.00000
389 4.4272 0.00000
390 4.4301 0.00000
391 4.5544 0.00000
392 4.7108 0.00000
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394 4.7409 0.00000
395 4.7457 0.00000
396 4.8509 0.00000
397 4.8805 0.00000
398 4.9153 0.00000
399 4.9670 0.00000
400 4.9671 0.00000
401 4.9754 0.00000
402 4.9917 0.00000
403 5.0935 0.00000
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405 5.1842 0.00000
406 5.1887 0.00000
407 5.1893 0.00000
408 5.2592 0.00000
409 5.3481 0.00000
410 5.3781 0.00000
411 5.3795 0.00000
412 5.4370 0.00000
413 5.5016 0.00000
414 5.5227 0.00000
415 5.5238 0.00000
416 5.5882 0.00000
417 5.6872 0.00000
418 5.7440 0.00000
419 5.7463 0.00000
420 5.7546 0.00000
421 5.7959 0.00000
422 5.7990 0.00000
423 5.8081 0.00000
424 5.8753 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -76.4127 1.00000
2 -76.4122 1.00000
3 -76.4118 1.00000
4 -76.4113 1.00000
5 -76.4078 1.00000
6 -76.4075 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 276.792734 electrons x Angstroem
Tr[quadrupol] -14834.124859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2483.395451 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.28858
E6 (eV) : -7.4816
E8 (eV) : -5.8070
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257235.61804259491.82636************ -0.83220 1296.79694 0.60391
Hartree274343.84320276083.35179************ -0.20576 761.72068 0.38559
E(xc) -3136.74626 -3136.09255 -3138.84129 -0.00145 1.47014 0.00007
Local ************************543164.76995 0.99705 -2033.41712 -0.96792
n-local 499.77685 493.73198 436.01899 -0.02631 8.04218 -0.01685
augment 2958.36326 2970.94378 2968.34881 0.01093 -1.08495 0.00829
Kinetic 9947.14244 9941.68060 9907.41779 -0.01426 -35.86483 -0.03991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.99186 -5.57383 -2.00000 -0.00007 2.51061 -0.01277
-------------------------------------------------------------------------------------
Total -21.58600 -16.03768 -27.91376 -0.07207 0.17365 -0.03959
in kB -12.38923 -9.20479 -16.02103 -0.04136 0.09966 -0.02272
external pressure = -12.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.108E+00 -.540E+02 -.400E+01 -.199E-12 -.824E-12 -.250E-11 -.205E+00 0.540E+02 0.393E+01 0.213E-04 0.793E-04 -.559E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51653 2.41512 7.01136 0.016077 -0.017734 0.009988
2.58162 5.10144 7.01144 -0.019518 -0.021677 0.013824
10.67346 3.48065 1.02426 -0.030414 -0.008205 -0.026894
2.82303 0.79440 1.02389 0.033230 0.000354 -0.004256
0.11775 2.41510 7.01112 0.038357 -0.014414 0.031877
7.98040 5.10146 7.01118 -0.042856 -0.016288 0.035391
5.27490 3.48070 1.02414 -0.043029 -0.006194 -0.004681
8.22169 0.79441 1.02395 0.024710 -0.003557 -0.027720
5.51653 7.78762 7.01136 0.016077 -0.017734 0.009988
2.58162 10.47394 7.01144 -0.019518 -0.021677 0.013824
10.67346 8.85315 1.02426 -0.030414 -0.008205 -0.026894
2.82303 6.16690 1.02389 0.033230 0.000354 -0.004256
0.11775 7.78760 7.01112 0.038357 -0.014414 0.031877
7.98040 10.47396 7.01118 -0.042856 -0.016288 0.035391
5.27490 8.85320 1.02414 -0.043029 -0.006194 -0.004681
8.22169 6.16691 1.02395 0.024710 -0.003557 -0.027720
2.84790 2.89379 4.04092 0.107412 0.049247 0.020445
5.24948 0.20772 4.04079 -0.092452 0.056746 0.046761
8.24749 2.89391 4.04121 0.002252 0.074685 -0.019876
10.64683 0.20765 4.04143 0.026158 0.096839 -0.022411
2.84790 8.26629 4.04092 0.107412 0.049247 0.020445
5.24948 5.58022 4.04079 -0.092452 0.056746 0.046761
8.24749 8.26641 4.04121 0.002252 0.074685 -0.019876
10.64683 5.58015 4.04143 0.026158 0.096839 -0.022411
0.95143 5.17411 2.69004 0.033720 -0.028938 -0.010653
1.74746 2.48798 2.69020 -0.075982 -0.039125 -0.049422
3.79408 0.86153 3.08923 0.008850 -0.039248 0.005031
4.30446 3.54741 3.08934 -0.023081 -0.052878 0.013082
0.61142 1.62059 4.92738 -0.003259 0.038427 0.004459
2.08851 4.30611 4.92744 0.007481 0.045217 0.018737
4.80484 4.48670 5.41867 0.031300 -0.015502 -0.027292
3.29373 1.80057 5.41854 -0.028911 -0.013761 -0.026014
0.70405 0.48000 7.60579 0.018626 0.002466 0.037130
1.99530 3.16602 7.60590 -0.023827 0.000960 0.035861
3.35064 4.20672 0.48488 -0.006497 0.019256 -0.015455
4.74643 1.51974 0.48491 0.007439 0.021321 -0.016341
6.34946 5.17424 2.69036 0.077898 -0.042130 -0.058333
7.14574 2.48782 2.68990 -0.045335 -0.028102 -0.016094
9.19242 0.86181 3.08912 0.016090 -0.065542 -0.006744
9.70305 3.54763 3.08933 -0.024519 -0.074269 -0.001740
6.00999 1.62042 4.92736 -0.007152 0.039934 0.013681
7.48703 4.30619 4.92733 0.002179 0.048285 0.011189
10.20335 4.48689 5.41833 0.025618 -0.027490 0.000175
8.69239 1.80065 5.41825 -0.025247 -0.018641 -0.008236
6.10250 0.48014 7.60582 0.029939 -0.004139 0.037005
7.39380 3.16596 7.60573 -0.013909 0.006510 0.036526
8.74930 4.20675 0.48479 -0.005605 0.018557 -0.013960
10.14509 1.51981 0.48481 0.004255 0.019029 -0.015041
0.95143 10.54661 2.69004 0.033720 -0.028938 -0.010653
1.74746 7.86048 2.69020 -0.075982 -0.039125 -0.049422
3.79408 6.23403 3.08923 0.008850 -0.039248 0.005031
4.30446 8.91991 3.08934 -0.023081 -0.052878 0.013082
0.61142 6.99309 4.92738 -0.003259 0.038427 0.004459
2.08851 9.67861 4.92744 0.007481 0.045217 0.018737
4.80484 9.85920 5.41867 0.031300 -0.015502 -0.027292
3.29373 7.17307 5.41854 -0.028911 -0.013761 -0.026014
0.70405 5.85250 7.60579 0.018626 0.002466 0.037130
1.99530 8.53852 7.60590 -0.023827 0.000960 0.035861
3.35064 9.57922 0.48488 -0.006497 0.019256 -0.015455
4.74643 6.89224 0.48491 0.007439 0.021321 -0.016341
6.34946 10.54674 2.69036 0.077898 -0.042130 -0.058333
7.14574 7.86032 2.68990 -0.045335 -0.028102 -0.016094
9.19242 6.23431 3.08912 0.016090 -0.065542 -0.006744
9.70305 8.92013 3.08933 -0.024519 -0.074269 -0.001740
6.00999 6.99292 4.92736 -0.007152 0.039934 0.013681
7.48703 9.67869 4.92733 0.002179 0.048285 0.011189
10.20335 9.85939 5.41833 0.025618 -0.027490 0.000175
8.69239 7.17315 5.41825 -0.025247 -0.018641 -0.008236
6.10250 5.85264 7.60582 0.029939 -0.004139 0.037005
7.39380 8.53846 7.60573 -0.013909 0.006510 0.036526
8.74930 9.57925 0.48479 -0.005605 0.018557 -0.013960
10.14509 6.89231 0.48481 0.004255 0.019029 -0.015041
-----------------------------------------------------------------------------------
total drift: -0.096979 -0.001306 -0.069282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1959.2060494801 eV
energy without entropy= 1959.2060494801 energy(sigma->0) = 1959.20604948
d Force = 0.7065967E-02[ 0.244E-02, 0.117E-01] d Energy =-0.9221529E+01 0.923E+01
d Force =-0.6089904E+02[-0.609E+02,-0.609E+02] d Ewald =-0.6089899E+02-0.451E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 9.221529 1 .order -0.007066 -0.011695 -0.002437
(g-gl).g = 0.164E-01 g.g = 0.176E-01 gl.gl = 0.224E-01
g(Force) = 0.176E-01 g(Stress)= 0.000E+00 ortho = 0.124E-02
gamma = 0.73150
trial = 0.63174
opt step = 0.79807 (harmonic = 0.79807) maximal distance =0.00466498
next E = 1949.977134 (d E = -0.00739)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9248
total energy-change (2. order) : 0.6151941E-03 (-0.2192630E-01)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7011968 magnetization -0.0000065
free energy = -0.510900205017E+03 energy without entropy= -0.510900205017E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.5815282E-03 (-0.7062626E-03)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7034355 magnetization -0.0000045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
1.3456
free energy = -0.510900786545E+03 energy without entropy= -0.510900786545E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) :-0.9923569E-04 (-0.1213972E-03)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7031179 magnetization -0.0000034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
1.1434 1.7346
free energy = -0.510900885781E+03 energy without entropy= -0.510900885781E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11735
total energy-change (2. order) :-0.2355763E-04 (-0.3553592E-04)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7028375 magnetization -0.0000014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
2.4059 1.4393 0.7069
free energy = -0.510900909338E+03 energy without entropy= -0.510900909338E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12078
total energy-change (2. order) : 0.1762732E-05 (-0.4395000E-05)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7030427 magnetization -0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
1.9986 1.9986 0.9774 0.7215
free energy = -0.510900907575E+03 energy without entropy= -0.510900907575E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11909
total energy-change (2. order) :-0.6007031E-06 (-0.6827410E-06)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7031278 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
2.4049 2.4049 1.2363 0.9496 0.6513
free energy = -0.510900908176E+03 energy without entropy= -0.510900908176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11683
total energy-change (2. order) :-0.6392220E-06 (-0.1303425E-06)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7031266 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.7035 2.4350 1.4524 1.0034 0.7495 0.6558
free energy = -0.510900908815E+03 energy without entropy= -0.510900908815E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.5045440E-06 (-0.4088877E-07)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7030978 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
2.5280 2.5280 1.6382 0.9759 0.9759 0.6535 0.7063
free energy = -0.510900909320E+03 energy without entropy= -0.510900909320E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8996
total energy-change (2. order) :-0.4282047E-06 (-0.8520411E-08)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7030953 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
3.0606 2.2263 2.2263 1.4192 1.0233 0.9615 0.6699 0.6699
free energy = -0.510900909748E+03 energy without entropy= -0.510900909748E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) :-0.8588831E-06 (-0.5154996E-08)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7030908 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
3.3174 2.4026 2.4026 1.5857 1.0062 1.0062 0.7671 0.6645 0.7005
free energy = -0.510900910607E+03 energy without entropy= -0.510900910607E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6228
total energy-change (2. order) :-0.3236928E-06 (-0.3000165E-08)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7030910 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
3.5188 2.5613 2.2104 1.8295 1.0893 1.0893 0.6633 0.7037 0.8439 0.8098
free energy = -0.510900910931E+03 energy without entropy= -0.510900910931E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6346
total energy-change (2. order) :-0.2272718E-06 (-0.1813525E-08)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7030854 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
5.0583 2.6709 2.3221 2.3221 1.5086 1.0131 1.0131 0.8359 0.7454 0.6689
0.6689
free energy = -0.510900911158E+03 energy without entropy= -0.510900911158E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5794
total energy-change (2. order) :-0.1261360E-06 (-0.1223381E-08)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7030835 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
5.6325 2.8613 2.2607 2.2607 1.7142 1.0852 1.0852 0.8699 0.8699 0.7071
0.6608 0.6608
free energy = -0.510900911284E+03 energy without entropy= -0.510900911284E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5427
total energy-change (2. order) :-0.2281740E-07 (-0.7493198E-09)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7030844 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
6.2247 2.8823 2.4594 2.0277 2.0277 1.2037 1.2037 0.9651 0.7796 0.7796
0.6531 0.6653 0.6653
free energy = -0.510900911307E+03 energy without entropy= -0.510900911307E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4783
total energy-change (2. order) :-0.1760782E-08 (-0.5442785E-09)
number of electron 640.0000026 magnetization 0.0000000
augmentation part 157.7030844 magnetization 0.0000000
free energy = -0.510900911309E+03 energy without entropy= -0.510900911309E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9071 2-111.9104 3-111.8729 4-111.8667 5-111.9116
6-111.9149 7-111.8701 8-111.8699 9-111.9071 10-111.9104
11-111.8729 12-111.8667 13-111.9116 14-111.9149 15-111.8701
16-111.8699 17 -74.4397 18 -74.4382 19 -74.4477 20 -74.4474
21 -74.4397 22 -74.4382 23 -74.4477 24 -74.4474 25 -76.2114
26 -76.2164 27 -76.5743 28 -76.5716 29 -76.6375 30 -76.6386
31 -75.9576 32 -75.9593 33 -75.5236 34 -75.5223 35 -75.5323
36 -75.5321 37 -76.2188 38 -76.2115 39 -76.5870 40 -76.5857
41 -76.6341 42 -76.6418 43 -75.9775 44 -75.9757 45 -75.5221
46 -75.5239 47 -75.5353 48 -75.5352 49 -76.2114 50 -76.2164
51 -76.5743 52 -76.5716 53 -76.6375 54 -76.6386 55 -75.9576
56 -75.9593 57 -75.5236 58 -75.5223 59 -75.5323 60 -75.5321
61 -76.2188 62 -76.2115 63 -76.5870 64 -76.5857 65 -76.6341
66 -76.6418 67 -75.9775 68 -75.9757 69 -75.5221 70 -75.5239
71 -75.5353 72 -75.5352
E-fermi : -1.5185 XC(G=0): -4.5460 alpha+bet : -4.3546
Fermi energy: -1.5185185171
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.4172 1.00000
2 -76.4167 1.00000
3 -76.4164 1.00000
4 -76.4159 1.00000
5 -76.4090 1.00000
6 -76.4088 1.00000
7 -76.4074 1.00000
8 -76.4071 1.00000
9 -40.7722 1.00000
10 -40.7711 1.00000
11 -40.7689 1.00000
12 -40.7665 1.00000
13 -40.7622 1.00000
14 -40.7614 1.00000
15 -40.7611 1.00000
16 -40.7554 1.00000
17 -40.7536 1.00000
18 -40.7487 1.00000
19 -40.7435 1.00000
20 -40.7429 1.00000
21 -40.7376 1.00000
22 -40.7350 1.00000
23 -40.7341 1.00000
24 -40.7250 1.00000
25 -40.6950 1.00000
26 -40.6877 1.00000
27 -40.6874 1.00000
28 -40.6855 1.00000
29 -40.6821 1.00000
30 -40.6777 1.00000
31 -40.6766 1.00000
32 -40.6711 1.00000
33 -24.0454 1.00000
34 -24.0254 1.00000
35 -24.0250 1.00000
36 -24.0248 1.00000
37 -24.0235 1.00000
38 -24.0175 1.00000
39 -24.0171 1.00000
40 -24.0158 1.00000
41 -24.0103 1.00000
42 -23.9880 1.00000
43 -23.9853 1.00000
44 -23.9840 1.00000
45 -23.9833 1.00000
46 -23.9762 1.00000
47 -23.9750 1.00000
48 -23.9742 1.00000
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50 -23.9080 1.00000
51 -23.8652 1.00000
52 -23.8575 1.00000
53 -23.8395 1.00000
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60 -23.8078 1.00000
61 -23.8064 1.00000
62 -23.8055 1.00000
63 -23.8038 1.00000
64 -23.8018 1.00000
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66 -23.7993 1.00000
67 -23.7939 1.00000
68 -23.7930 1.00000
69 -23.7787 1.00000
70 -23.7720 1.00000
71 -23.7719 1.00000
72 -23.7698 1.00000
73 -23.7690 1.00000
74 -23.7637 1.00000
75 -23.7593 1.00000
76 -23.7578 1.00000
77 -23.7562 1.00000
78 -23.7544 1.00000
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80 -23.7530 1.00000
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86 -23.7237 1.00000
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93 -23.7097 1.00000
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96 -23.6690 1.00000
97 -23.6666 1.00000
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101 -23.6397 1.00000
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109 -23.6062 1.00000
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111 -23.5892 1.00000
112 -23.5652 1.00000
113 -20.3236 1.00000
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116 -19.7737 1.00000
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320 -1.9452 1.00000
321 0.5827 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 276.930322 electrons x Angstroem
Tr[quadrupol] -14835.012351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2485.864945 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.28880
E6 (eV) : -7.4817
E8 (eV) : -5.8071
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257250.79575259505.83548************ -1.03628 1298.01317 0.78661
Hartree274357.58143276096.52955************ -0.26640 762.26409 0.47083
E(xc) -3136.76011 -3136.10634 -3138.84673 -0.00180 1.47213 0.00023
Local ************************543190.85094 1.25098 -2035.14379 -1.22169
n-local 499.70531 493.68969 436.19853 -0.03217 8.03671 -0.02049
augment 2958.32785 2970.90826 2968.33246 0.01344 -1.08214 0.00873
Kinetic 9947.15716 9941.80225 9907.47979 -0.01415 -35.82275 -0.04625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.65790 -5.15802 -1.65118 -0.00008 2.64458 -0.01587
-------------------------------------------------------------------------------------
Total -21.27951 -15.66804 -27.22158 -0.08646 0.38201 -0.03791
in kB -12.21332 -8.99263 -15.62376 -0.04962 0.21925 -0.02176
external pressure = -12.28 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.967E+02 -.304E+01 0.498E+03 -.111E+03 0.803E+01 -.502E+03 0.138E+02 -.490E+01 0.423E+01 -.324E-05 0.692E-06 -.457E-05
-.965E+02 -.296E+01 0.498E+03 0.110E+03 0.790E+01 -.502E+03 -.138E+02 -.487E+01 0.419E+01 0.382E-05 0.622E-06 -.420E-05
-.767E+02 -.121E+03 -.450E+03 0.882E+02 0.136E+03 0.452E+03 -.114E+02 -.155E+02 -.214E+01 -.318E-05 0.576E-05 0.133E-04
0.771E+02 -.121E+03 -.450E+03 -.887E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.215E+01 0.263E-07 0.492E-06 0.114E-04
0.241E+02 0.101E+03 -.832E+03 -.285E+02 -.114E+03 0.850E+03 0.433E+01 0.130E+02 -.179E+02 0.450E-06 0.169E-05 0.596E-05
-.242E+02 0.101E+03 -.832E+03 0.285E+02 -.114E+03 0.850E+03 -.435E+01 0.129E+02 -.179E+02 -.294E-06 0.239E-05 0.590E-05
0.110E+03 0.752E+02 -.157E+04 -.121E+03 -.857E+02 0.158E+04 0.107E+02 0.105E+02 -.109E+02 -.601E-05 0.262E-05 0.195E-04
-.110E+03 0.748E+02 -.157E+04 0.121E+03 -.852E+02 0.158E+04 -.107E+02 0.105E+02 -.109E+02 0.395E-05 0.129E-05 0.191E-04
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.905E+02 -.156E+04 0.109E+02 0.109E+02 0.942E+01 0.106E-05 -.273E-05 -.176E-04
-.124E+03 0.792E+02 0.155E+04 0.135E+03 -.901E+02 -.156E+04 -.109E+02 0.109E+02 0.942E+01 -.143E-05 -.354E-05 -.176E-04
-.152E+03 0.194E+02 0.787E+03 0.169E+03 -.241E+02 -.804E+03 -.167E+02 0.467E+01 0.167E+02 0.495E-06 -.121E-05 -.702E-05
0.152E+03 0.199E+02 0.788E+03 -.169E+03 -.246E+02 -.804E+03 0.167E+02 0.471E+01 0.168E+02 0.140E-05 -.539E-05 -.951E-05
0.968E+02 -.301E+01 0.498E+03 -.111E+03 0.799E+01 -.502E+03 0.138E+02 -.489E+01 0.418E+01 -.208E-05 -.266E-06 0.117E-05
-.963E+02 -.283E+01 0.497E+03 0.110E+03 0.776E+01 -.501E+03 -.138E+02 -.486E+01 0.412E+01 0.296E-05 -.511E-06 0.105E-05
-.770E+02 -.120E+03 -.449E+03 0.886E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.211E+01 0.371E-07 0.662E-06 0.113E-04
0.768E+02 -.121E+03 -.450E+03 -.883E+02 0.137E+03 0.452E+03 0.114E+02 -.155E+02 -.217E+01 0.322E-05 0.544E-05 0.133E-04
0.244E+02 0.101E+03 -.831E+03 -.288E+02 -.114E+03 0.849E+03 0.436E+01 0.129E+02 -.179E+02 -.265E-05 0.218E-05 0.531E-06
-.244E+02 0.101E+03 -.831E+03 0.288E+02 -.114E+03 0.849E+03 -.438E+01 0.129E+02 -.179E+02 0.295E-05 0.299E-05 0.403E-06
0.110E+03 0.750E+02 -.157E+04 -.121E+03 -.854E+02 0.158E+04 0.107E+02 0.105E+02 -.109E+02 -.380E-05 0.144E-05 0.191E-04
-.110E+03 0.749E+02 -.157E+04 0.121E+03 -.854E+02 0.158E+04 -.107E+02 0.105E+02 -.109E+02 0.612E-05 0.238E-05 0.194E-04
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.906E+02 -.156E+04 0.108E+02 0.109E+02 0.940E+01 0.231E-05 -.284E-05 -.210E-04
-.124E+03 0.792E+02 0.155E+04 0.135E+03 -.900E+02 -.156E+04 -.109E+02 0.109E+02 0.940E+01 -.190E-05 -.294E-05 -.210E-04
-.152E+03 0.198E+02 0.788E+03 0.169E+03 -.246E+02 -.805E+03 -.167E+02 0.470E+01 0.168E+02 -.222E-05 -.543E-05 -.920E-05
0.152E+03 0.195E+02 0.787E+03 -.169E+03 -.242E+02 -.804E+03 0.167E+02 0.468E+01 0.167E+02 -.153E-05 -.111E-05 -.749E-05
0.967E+02 -.304E+01 0.498E+03 -.111E+03 0.803E+01 -.502E+03 0.138E+02 -.490E+01 0.423E+01 -.323E-05 0.709E-06 -.454E-05
-.965E+02 -.296E+01 0.498E+03 0.110E+03 0.790E+01 -.502E+03 -.138E+02 -.487E+01 0.419E+01 0.383E-05 0.637E-06 -.422E-05
-.767E+02 -.121E+03 -.450E+03 0.882E+02 0.136E+03 0.452E+03 -.114E+02 -.155E+02 -.214E+01 -.317E-05 0.578E-05 0.133E-04
0.771E+02 -.121E+03 -.450E+03 -.887E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.215E+01 0.235E-07 0.491E-06 0.114E-04
0.241E+02 0.101E+03 -.832E+03 -.285E+02 -.114E+03 0.850E+03 0.433E+01 0.130E+02 -.179E+02 0.440E-06 0.169E-05 0.595E-05
-.242E+02 0.101E+03 -.832E+03 0.285E+02 -.114E+03 0.850E+03 -.435E+01 0.129E+02 -.179E+02 -.297E-06 0.240E-05 0.591E-05
0.110E+03 0.752E+02 -.157E+04 -.121E+03 -.857E+02 0.158E+04 0.107E+02 0.105E+02 -.109E+02 -.603E-05 0.269E-05 0.195E-04
-.110E+03 0.748E+02 -.157E+04 0.121E+03 -.852E+02 0.158E+04 -.107E+02 0.105E+02 -.109E+02 0.392E-05 0.130E-05 0.190E-04
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.905E+02 -.156E+04 0.109E+02 0.109E+02 0.942E+01 0.111E-05 -.269E-05 -.176E-04
-.124E+03 0.792E+02 0.155E+04 0.135E+03 -.901E+02 -.156E+04 -.109E+02 0.109E+02 0.942E+01 -.139E-05 -.348E-05 -.176E-04
-----------------------------------------------------------------------------------------------
0.128E+00 -.544E+02 -.384E+01 -.853E-13 -.109E-11 -.409E-11 -.225E+00 0.544E+02 0.377E+01 0.144E-04 -.799E-04 0.193E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51634 2.41477 7.01108 0.017310 -0.017333 0.013771
2.58185 5.10113 7.01118 -0.022500 -0.022588 0.017667
10.67324 3.48102 1.02495 -0.028424 -0.018809 -0.054739
2.82319 0.79473 1.02441 0.040975 -0.002548 -0.008085
0.11741 2.41473 7.01071 0.056744 -0.008981 0.053616
7.98077 5.10111 7.01077 -0.062157 -0.011158 0.058153
5.27477 3.48103 1.02466 -0.052598 -0.010307 -0.008741
8.22193 0.79478 1.02464 0.020963 -0.014046 -0.056194
5.51634 7.78727 7.01108 0.017310 -0.017333 0.013771
2.58185 10.47363 7.01118 -0.022500 -0.022588 0.017667
10.67324 8.85352 1.02495 -0.028424 -0.018809 -0.054739
2.82319 6.16723 1.02441 0.040975 -0.002548 -0.008085
0.11741 7.78723 7.01071 0.056744 -0.008981 0.053616
7.98077 10.47361 7.01077 -0.062157 -0.011158 0.058153
5.27477 8.85353 1.02466 -0.052598 -0.010307 -0.008741
8.22193 6.16728 1.02464 0.020963 -0.014046 -0.056194
2.84709 2.89433 4.04054 0.162258 0.035732 0.045744
5.25019 0.20827 4.04042 -0.141265 0.044733 0.074143
8.24744 2.89407 4.04096 -0.035382 0.110990 -0.008685
10.64681 0.20784 4.04117 0.067524 0.131514 -0.008582
2.84709 8.26683 4.04054 0.162258 0.035732 0.045744
5.25019 5.58077 4.04042 -0.141265 0.044733 0.074143
8.24744 8.26657 4.04096 -0.035382 0.110990 -0.008685
10.64681 5.58034 4.04117 0.067524 0.131514 -0.008582
0.95154 5.17366 2.69035 0.036431 -0.028045 -0.016227
1.74739 2.48757 2.69072 -0.095650 -0.041664 -0.074047
3.79379 0.86104 3.08953 0.011512 -0.033477 0.002362
4.30494 3.54689 3.08960 -0.031735 -0.049404 0.012516
0.61138 1.62124 4.92738 -0.004432 0.031164 -0.001262
2.08861 4.30663 4.92732 0.012430 0.045079 0.027136
4.80531 4.48647 5.41767 0.031597 -0.010364 -0.026149
3.29335 1.80039 5.41756 -0.030198 -0.008582 -0.025776
0.70402 0.48004 7.60676 0.021801 0.002854 0.030442
1.99538 3.16603 7.60687 -0.031162 0.000439 0.028267
3.35042 4.20684 0.48433 -0.004598 0.021236 -0.010548
4.74653 1.51973 0.48435 0.007255 0.025584 -0.011457
6.34939 5.17382 2.69086 0.098322 -0.044851 -0.083051
7.14550 2.48738 2.69024 -0.047399 -0.026999 -0.021990
9.19211 0.86153 3.08954 0.024433 -0.086984 -0.026732
9.70350 3.54724 3.08973 -0.035121 -0.093675 -0.019550
6.00996 1.62100 4.92724 -0.014132 0.037350 0.021908
7.48714 4.30676 4.92731 0.002792 0.043206 0.006936
10.20381 4.48669 5.41723 0.026837 -0.026439 0.017260
8.69200 1.80053 5.41714 -0.026162 -0.019290 0.009323
6.10240 0.48022 7.60679 0.038679 -0.006642 0.029668
7.39381 3.16594 7.60670 -0.015699 0.008541 0.029749
8.74906 4.20688 0.48423 -0.002872 0.020520 -0.007799
10.14520 1.51981 0.48424 0.003623 0.023245 -0.009046
0.95154 10.54616 2.69035 0.036431 -0.028045 -0.016227
1.74739 7.86007 2.69072 -0.095650 -0.041664 -0.074047
3.79379 6.23354 3.08953 0.011512 -0.033477 0.002362
4.30494 8.91939 3.08960 -0.031735 -0.049404 0.012516
0.61138 6.99374 4.92738 -0.004432 0.031164 -0.001262
2.08861 9.67913 4.92732 0.012430 0.045079 0.027136
4.80531 9.85897 5.41767 0.031597 -0.010364 -0.026149
3.29335 7.17289 5.41756 -0.030198 -0.008582 -0.025776
0.70402 5.85254 7.60676 0.021801 0.002854 0.030442
1.99538 8.53853 7.60687 -0.031162 0.000439 0.028267
3.35042 9.57934 0.48433 -0.004598 0.021236 -0.010548
4.74653 6.89223 0.48435 0.007255 0.025584 -0.011457
6.34939 10.54632 2.69086 0.098322 -0.044851 -0.083051
7.14550 7.85988 2.69024 -0.047399 -0.026999 -0.021990
9.19211 6.23403 3.08954 0.024433 -0.086984 -0.026732
9.70350 8.91974 3.08973 -0.035121 -0.093675 -0.019550
6.00996 6.99350 4.92724 -0.014132 0.037350 0.021908
7.48714 9.67926 4.92731 0.002792 0.043206 0.006936
10.20381 9.85919 5.41723 0.026837 -0.026439 0.017260
8.69200 7.17303 5.41714 -0.026162 -0.019290 0.009323
6.10240 5.85272 7.60679 0.038679 -0.006642 0.029668
7.39381 8.53844 7.60670 -0.015699 0.008541 0.029749
8.74906 9.57938 0.48423 -0.002872 0.020520 -0.007799
10.14520 6.89231 0.48424 0.003623 0.023245 -0.009046
-----------------------------------------------------------------------------------
total drift: -0.096982 -0.001120 -0.068655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1961.6752303346 eV
energy without entropy= 1961.6752303346 energy(sigma->0) = 1961.67523033
d Force = 0.3052818E-03[-0.311E-04, 0.642E-03] d Energy =-0.2469181E+01 0.247E+01
d Force =-0.1602157E+02[-0.160E+02,-0.160E+02] d Ewald =-0.1602156E+02-0.634E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8760
total energy-change (2. order) : 0.2805280E-02 (-0.1447534E+00)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6945978 magnetization 0.0000125
free energy = -0.510898106027E+03 energy without entropy= -0.510898106027E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.4039702E-02 (-0.4851425E-02)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7029769 magnetization -0.0000020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
1.1783
free energy = -0.510902145729E+03 energy without entropy= -0.510902145729E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.6073868E-03 (-0.7210633E-03)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7005254 magnetization 0.0000038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
1.3178 1.4366
free energy = -0.510902753116E+03 energy without entropy= -0.510902753116E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) :-0.1374756E-03 (-0.2136704E-03)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7003549 magnetization 0.0000034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.0855 1.5465 0.7774
free energy = -0.510902890592E+03 energy without entropy= -0.510902890592E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12103
total energy-change (2. order) : 0.5225302E-06 (-0.2572423E-04)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004288 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
1.9336 1.9336 0.8166 1.0872
free energy = -0.510902890069E+03 energy without entropy= -0.510902890069E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.3029898E-05 (-0.3896213E-05)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7006093 magnetization 0.0000008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
2.2951 2.2951 1.3728 0.9400 0.6847
free energy = -0.510902893099E+03 energy without entropy= -0.510902893099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11943
total energy-change (2. order) :-0.1628374E-05 (-0.7579670E-06)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7005541 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.4801 2.4159 1.4638 0.9989 0.8278 0.6799
free energy = -0.510902894727E+03 energy without entropy= -0.510902894727E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.1579509E-05 (-0.2045780E-06)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7005103 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
2.6697 2.3585 1.5117 1.0178 1.0178 0.7146 0.6346
free energy = -0.510902896307E+03 energy without entropy= -0.510902896307E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.1388747E-05 (-0.5191068E-07)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004900 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
2.7303 2.4897 2.0479 1.5433 1.0109 0.9144 0.6618 0.6618
free energy = -0.510902897696E+03 energy without entropy= -0.510902897696E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8469
total energy-change (2. order) :-0.2416898E-05 (-0.1815735E-07)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004937 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
3.1848 2.4372 2.2554 1.5347 1.0237 1.0237 0.8462 0.6563 0.6563
free energy = -0.510902900113E+03 energy without entropy= -0.510902900113E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8081
total energy-change (2. order) :-0.1231543E-05 (-0.1037677E-07)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004762 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
3.4139 2.5331 2.1058 1.6697 1.3626 1.0276 0.8966 0.7695 0.6881 0.6434
free energy = -0.510902901344E+03 energy without entropy= -0.510902901344E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7634
total energy-change (2. order) :-0.1050168E-05 (-0.6436712E-08)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004748 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6759
4.7907 2.6753 2.2334 2.2334 1.4903 1.0818 1.0058 0.8920 0.6909 0.6909
0.6499
free energy = -0.510902902394E+03 energy without entropy= -0.510902902394E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6190
total energy-change (2. order) :-0.6035843E-06 (-0.2936684E-08)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004683 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7087
5.5144 2.8265 2.3752 2.0406 1.5582 1.3461 1.0363 0.8959 0.8959 0.6560
0.6560 0.7033
free energy = -0.510902902998E+03 energy without entropy= -0.510902902998E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5820
total energy-change (2. order) :-0.1221633E-06 (-0.1110769E-08)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004706 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7373
6.0576 2.9340 2.3742 2.0217 2.0217 1.4657 1.0318 1.0318 0.8758 0.7281
0.7281 0.6410 0.6730
free energy = -0.510902903120E+03 energy without entropy= -0.510902903120E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5181
total energy-change (2. order) :-0.4527101E-07 (-0.5842793E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004663 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8009
6.9343 2.9796 2.7024 2.3362 1.9613 1.5233 1.2222 1.0331 0.9025 0.9025
0.7546 0.6650 0.6650 0.6310
free energy = -0.510902903165E+03 energy without entropy= -0.510902903165E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4730
total energy-change (2. order) :-0.1024455E-07 (-0.5145715E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004675 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7776
6.9517 3.2971 2.6269 2.3907 1.8370 1.7331 1.3500 0.9769 0.9769 0.9745
0.8824 0.7219 0.6774 0.6482 0.6185
free energy = -0.510902903176E+03 energy without entropy= -0.510902903176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4265
total energy-change (2. order) : 0.5675247E-08 (-0.4753431E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7004675 magnetization 0.0000001
free energy = -0.510902903170E+03 energy without entropy= -0.510902903170E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9167 2-111.9199 3-111.8730 4-111.8670 5-111.9182
6-111.9215 7-111.8706 8-111.8688 9-111.9167 10-111.9199
11-111.8730 12-111.8670 13-111.9182 14-111.9215 15-111.8706
16-111.8688 17 -74.4473 18 -74.4458 19 -74.4504 20 -74.4505
21 -74.4473 22 -74.4458 23 -74.4504 24 -74.4505 25 -76.2174
26 -76.2158 27 -76.5864 28 -76.5845 29 -76.6443 30 -76.6468
31 -75.9735 32 -75.9740 33 -75.5299 34 -75.5296 35 -75.5328
36 -75.5326 37 -76.2162 38 -76.2146 39 -76.5934 40 -76.5918
41 -76.6440 42 -76.6467 43 -75.9791 44 -75.9795 45 -75.5297
46 -75.5302 47 -75.5347 48 -75.5349 49 -76.2174 50 -76.2158
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0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 277.434200 electrons x Angstroem
Tr[quadrupol] -14837.595430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2494.919296 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.29110
E6 (eV) : -7.4828
E8 (eV) : -5.8083
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257246.40691259507.00715************ -1.02339 1296.67481 1.10426
Hartree274351.38984276094.20502************ -0.30232 761.52800 0.67710
E(xc) -3136.77048 -3136.11469 -3138.84790 -0.00191 1.47189 0.00049
Local ************************543180.89932 1.27668 -2033.21940 -1.73211
n-local 499.57733 493.73511 436.44150 -0.03368 8.01346 -0.02127
augment 2958.27129 2970.81184 2968.32226 0.01373 -1.05366 0.00901
Kinetic 9947.37376 9941.97369 9907.35380 0.01595 -35.65878 -0.06736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -7.51499 -6.22314 -2.53952 -0.00193 2.29762 -0.04314
-------------------------------------------------------------------------------------
Total -22.12896 -16.59092 -28.03839 -0.05685 0.05393 -0.07302
in kB -12.70086 -9.52232 -16.09256 -0.03263 0.03096 -0.04191
external pressure = -12.77 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.241E+03 -.103E+03 -.331E+04 -.254E+03 0.109E+03 0.331E+04 0.131E+02 -.607E+01 -.466E+01 -.128E-04 -.219E-04 0.231E-04
-.241E+03 -.103E+03 -.331E+04 0.254E+03 0.109E+03 0.331E+04 -.131E+02 -.607E+01 -.466E+01 0.137E-04 -.224E-04 0.233E-04
-.264E+03 -.499E+02 0.335E+04 0.277E+03 0.555E+02 -.335E+04 -.131E+02 -.557E+01 0.560E+01 -.153E-04 -.129E-05 -.374E-04
0.264E+03 -.501E+02 0.335E+04 -.277E+03 0.557E+02 -.335E+04 0.131E+02 -.558E+01 0.558E+01 0.179E-04 0.244E-05 -.356E-04
0.241E+03 -.103E+03 -.331E+04 -.254E+03 0.109E+03 0.331E+04 0.131E+02 -.607E+01 -.466E+01 0.353E-05 -.534E-05 0.238E-04
-.241E+03 -.103E+03 -.331E+04 0.254E+03 0.109E+03 0.331E+04 -.131E+02 -.607E+01 -.466E+01 -.350E-05 -.643E-05 0.234E-04
-.264E+03 -.499E+02 0.335E+04 0.277E+03 0.555E+02 -.335E+04 -.131E+02 -.557E+01 0.560E+01 -.202E-04 0.735E-06 -.366E-04
0.265E+03 -.501E+02 0.335E+04 -.278E+03 0.557E+02 -.335E+04 0.131E+02 -.558E+01 0.558E+01 0.182E-04 0.209E-05 -.374E-04
0.241E+03 -.103E+03 -.331E+04 -.254E+03 0.109E+03 0.331E+04 0.131E+02 -.607E+01 -.466E+01 -.128E-04 -.219E-04 0.231E-04
-.241E+03 -.103E+03 -.331E+04 0.254E+03 0.109E+03 0.331E+04 -.131E+02 -.607E+01 -.466E+01 0.137E-04 -.224E-04 0.232E-04
-.264E+03 -.499E+02 0.335E+04 0.277E+03 0.555E+02 -.335E+04 -.131E+02 -.557E+01 0.560E+01 -.152E-04 -.124E-05 -.375E-04
0.264E+03 -.501E+02 0.335E+04 -.277E+03 0.557E+02 -.335E+04 0.131E+02 -.558E+01 0.558E+01 0.180E-04 0.245E-05 -.357E-04
0.241E+03 -.103E+03 -.331E+04 -.254E+03 0.109E+03 0.331E+04 0.131E+02 -.607E+01 -.466E+01 0.350E-05 -.533E-05 0.238E-04
-.241E+03 -.103E+03 -.331E+04 0.254E+03 0.109E+03 0.331E+04 -.131E+02 -.607E+01 -.466E+01 -.349E-05 -.636E-05 0.235E-04
-.264E+03 -.499E+02 0.335E+04 0.277E+03 0.555E+02 -.335E+04 -.131E+02 -.557E+01 0.560E+01 -.203E-04 0.772E-06 -.364E-04
0.265E+03 -.501E+02 0.335E+04 -.278E+03 0.557E+02 -.335E+04 0.131E+02 -.558E+01 0.558E+01 0.181E-04 0.204E-05 -.374E-04
0.487E+02 -.566E+01 -.253E+02 -.487E+02 0.572E+01 0.252E+02 0.198E+00 -.176E+00 0.951E-01 0.522E-05 0.717E-05 -.757E-06
-.487E+02 -.556E+01 -.262E+02 0.487E+02 0.563E+01 0.261E+02 -.201E+00 -.175E+00 0.998E-01 -.533E-05 0.749E-05 0.254E-05
0.492E+02 -.579E+01 -.252E+02 -.493E+02 0.586E+01 0.251E+02 0.207E+00 -.177E+00 0.982E-01 0.892E-07 0.720E-05 -.228E-05
-.492E+02 -.567E+01 -.261E+02 0.493E+02 0.575E+01 0.260E+02 -.210E+00 -.176E+00 0.101E+00 0.146E-05 0.809E-05 -.284E-05
0.487E+02 -.566E+01 -.253E+02 -.487E+02 0.572E+01 0.252E+02 0.198E+00 -.176E+00 0.951E-01 0.519E-05 0.717E-05 -.768E-06
-.487E+02 -.556E+01 -.262E+02 0.487E+02 0.563E+01 0.261E+02 -.201E+00 -.175E+00 0.998E-01 -.534E-05 0.747E-05 0.253E-05
0.492E+02 -.579E+01 -.252E+02 -.493E+02 0.586E+01 0.251E+02 0.207E+00 -.177E+00 0.982E-01 0.114E-06 0.719E-05 -.227E-05
-.492E+02 -.567E+01 -.261E+02 0.493E+02 0.575E+01 0.260E+02 -.210E+00 -.176E+00 0.101E+00 0.145E-05 0.808E-05 -.281E-05
-.152E+03 0.198E+02 0.787E+03 0.169E+03 -.245E+02 -.804E+03 -.167E+02 0.475E+01 0.167E+02 -.113E-05 0.162E-05 -.298E-05
0.152E+03 0.199E+02 0.787E+03 -.168E+03 -.247E+02 -.804E+03 0.167E+02 0.476E+01 0.167E+02 0.274E-05 0.126E-05 -.299E-05
0.973E+02 -.298E+01 0.498E+03 -.111E+03 0.796E+01 -.502E+03 0.139E+02 -.489E+01 0.414E+01 0.130E-05 0.972E-06 -.325E-05
-.969E+02 -.296E+01 0.497E+03 0.111E+03 0.789E+01 -.501E+03 -.139E+02 -.486E+01 0.408E+01 -.172E-05 0.714E-06 -.336E-05
-.769E+02 -.120E+03 -.450E+03 0.884E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.207E+01 -.729E-06 -.106E-05 0.331E-05
0.769E+02 -.121E+03 -.450E+03 -.884E+02 0.137E+03 0.452E+03 0.115E+02 -.155E+02 -.212E+01 0.197E-05 -.235E-05 0.368E-05
0.242E+02 0.101E+03 -.831E+03 -.286E+02 -.115E+03 0.849E+03 0.433E+01 0.130E+02 -.179E+02 -.322E-05 0.192E-05 0.738E-05
-.242E+02 0.101E+03 -.831E+03 0.286E+02 -.115E+03 0.849E+03 -.435E+01 0.130E+02 -.179E+02 0.334E-05 0.174E-05 0.711E-05
0.110E+03 0.751E+02 -.157E+04 -.121E+03 -.856E+02 0.158E+04 0.107E+02 0.105E+02 -.109E+02 -.350E-05 0.296E-05 0.820E-05
-.110E+03 0.749E+02 -.157E+04 0.121E+03 -.854E+02 0.158E+04 -.107E+02 0.105E+02 -.109E+02 0.217E-05 0.308E-05 0.631E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.905E+02 -.156E+04 0.108E+02 0.109E+02 0.947E+01 0.572E-05 0.141E-06 -.133E-04
-.125E+03 0.791E+02 0.155E+04 0.135E+03 -.899E+02 -.156E+04 -.109E+02 0.109E+02 0.946E+01 -.581E-05 0.101E-05 -.134E-04
-.152E+03 0.198E+02 0.787E+03 0.169E+03 -.246E+02 -.804E+03 -.167E+02 0.475E+01 0.167E+02 -.270E-05 0.125E-05 -.225E-05
0.152E+03 0.198E+02 0.787E+03 -.168E+03 -.245E+02 -.804E+03 0.167E+02 0.475E+01 0.167E+02 0.206E-05 0.154E-05 -.240E-05
0.973E+02 -.298E+01 0.498E+03 -.111E+03 0.797E+01 -.502E+03 0.139E+02 -.489E+01 0.416E+01 0.100E-05 0.153E-05 -.408E-05
-.971E+02 -.307E+01 0.497E+03 0.111E+03 0.802E+01 -.502E+03 -.139E+02 -.486E+01 0.411E+01 -.113E-05 0.782E-06 -.370E-05
-.769E+02 -.121E+03 -.450E+03 0.884E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.209E+01 -.205E-05 -.246E-05 0.389E-05
0.769E+02 -.121E+03 -.450E+03 -.884E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.210E+01 0.689E-06 -.129E-05 0.369E-05
0.241E+02 0.101E+03 -.831E+03 -.284E+02 -.115E+03 0.849E+03 0.431E+01 0.130E+02 -.179E+02 -.152E-05 -.374E-06 0.789E-05
-.241E+02 0.102E+03 -.831E+03 0.285E+02 -.115E+03 0.849E+03 -.433E+01 0.130E+02 -.179E+02 0.114E-05 0.816E-07 0.726E-05
0.110E+03 0.752E+02 -.157E+04 -.121E+03 -.857E+02 0.158E+04 0.107E+02 0.105E+02 -.109E+02 -.225E-05 0.291E-05 0.601E-05
-.110E+03 0.749E+02 -.157E+04 0.121E+03 -.853E+02 0.158E+04 -.107E+02 0.105E+02 -.109E+02 0.344E-05 0.318E-05 0.806E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.905E+02 -.156E+04 0.109E+02 0.109E+02 0.947E+01 0.523E-05 0.579E-06 -.138E-04
-.125E+03 0.791E+02 0.155E+04 0.135E+03 -.900E+02 -.156E+04 -.109E+02 0.109E+02 0.947E+01 -.494E-05 0.989E-06 -.134E-04
-.152E+03 0.198E+02 0.787E+03 0.169E+03 -.245E+02 -.804E+03 -.167E+02 0.475E+01 0.167E+02 -.111E-05 0.161E-05 -.301E-05
0.152E+03 0.199E+02 0.787E+03 -.168E+03 -.247E+02 -.804E+03 0.167E+02 0.476E+01 0.167E+02 0.273E-05 0.127E-05 -.300E-05
0.973E+02 -.298E+01 0.498E+03 -.111E+03 0.796E+01 -.502E+03 0.139E+02 -.489E+01 0.414E+01 0.131E-05 0.962E-06 -.324E-05
-.969E+02 -.296E+01 0.497E+03 0.111E+03 0.789E+01 -.501E+03 -.139E+02 -.486E+01 0.408E+01 -.173E-05 0.715E-06 -.337E-05
-.769E+02 -.120E+03 -.450E+03 0.884E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.207E+01 -.733E-06 -.107E-05 0.331E-05
0.769E+02 -.121E+03 -.450E+03 -.884E+02 0.137E+03 0.452E+03 0.115E+02 -.155E+02 -.212E+01 0.196E-05 -.234E-05 0.368E-05
0.242E+02 0.101E+03 -.831E+03 -.286E+02 -.115E+03 0.849E+03 0.433E+01 0.130E+02 -.179E+02 -.322E-05 0.193E-05 0.738E-05
-.242E+02 0.101E+03 -.831E+03 0.286E+02 -.115E+03 0.849E+03 -.435E+01 0.130E+02 -.179E+02 0.335E-05 0.172E-05 0.712E-05
0.110E+03 0.751E+02 -.157E+04 -.121E+03 -.856E+02 0.158E+04 0.107E+02 0.105E+02 -.109E+02 -.350E-05 0.297E-05 0.822E-05
-.110E+03 0.749E+02 -.157E+04 0.121E+03 -.854E+02 0.158E+04 -.107E+02 0.105E+02 -.109E+02 0.217E-05 0.306E-05 0.631E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.905E+02 -.156E+04 0.108E+02 0.109E+02 0.947E+01 0.569E-05 0.138E-06 -.133E-04
-.125E+03 0.791E+02 0.155E+04 0.135E+03 -.899E+02 -.156E+04 -.109E+02 0.109E+02 0.946E+01 -.582E-05 0.968E-06 -.134E-04
-.152E+03 0.198E+02 0.787E+03 0.169E+03 -.246E+02 -.804E+03 -.167E+02 0.475E+01 0.167E+02 -.271E-05 0.127E-05 -.224E-05
0.152E+03 0.198E+02 0.787E+03 -.168E+03 -.245E+02 -.804E+03 0.167E+02 0.475E+01 0.167E+02 0.206E-05 0.152E-05 -.239E-05
0.973E+02 -.298E+01 0.498E+03 -.111E+03 0.797E+01 -.502E+03 0.139E+02 -.489E+01 0.416E+01 0.997E-06 0.153E-05 -.407E-05
-.971E+02 -.307E+01 0.497E+03 0.111E+03 0.802E+01 -.502E+03 -.139E+02 -.486E+01 0.411E+01 -.111E-05 0.787E-06 -.370E-05
-.769E+02 -.121E+03 -.450E+03 0.884E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.209E+01 -.206E-05 -.249E-05 0.389E-05
0.769E+02 -.121E+03 -.450E+03 -.884E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.210E+01 0.694E-06 -.129E-05 0.369E-05
0.241E+02 0.101E+03 -.831E+03 -.284E+02 -.115E+03 0.849E+03 0.431E+01 0.130E+02 -.179E+02 -.152E-05 -.384E-06 0.790E-05
-.241E+02 0.102E+03 -.831E+03 0.285E+02 -.115E+03 0.849E+03 -.433E+01 0.130E+02 -.179E+02 0.115E-05 0.822E-07 0.726E-05
0.110E+03 0.752E+02 -.157E+04 -.121E+03 -.857E+02 0.158E+04 0.107E+02 0.105E+02 -.109E+02 -.226E-05 0.291E-05 0.599E-05
-.110E+03 0.749E+02 -.157E+04 0.121E+03 -.853E+02 0.158E+04 -.107E+02 0.105E+02 -.109E+02 0.343E-05 0.318E-05 0.808E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.905E+02 -.156E+04 0.109E+02 0.109E+02 0.947E+01 0.525E-05 0.590E-06 -.138E-04
-.125E+03 0.791E+02 0.155E+04 0.135E+03 -.900E+02 -.156E+04 -.109E+02 0.109E+02 0.947E+01 -.493E-05 0.100E-05 -.135E-04
-----------------------------------------------------------------------------------------------
0.195E+00 -.554E+02 -.369E+01 -.512E-12 0.711E-13 0.728E-11 -.292E+00 0.554E+02 0.362E+01 0.605E-05 -.286E-05 -.126E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51617 2.41373 7.01063 0.039645 -0.013869 0.024564
2.58207 5.10011 7.01085 -0.046142 -0.018448 0.027939
10.67234 3.48158 1.02576 -0.030349 -0.012185 -0.039977
2.82409 0.79542 1.02544 0.028043 -0.005211 -0.027166
0.11743 2.41378 7.01052 0.053138 -0.014041 0.034814
7.98075 5.10016 7.01067 -0.057310 -0.016092 0.039597
5.27374 3.48163 1.02572 -0.038292 -0.010615 -0.026240
8.22277 0.79544 1.02542 0.018736 -0.009157 -0.042182
5.51617 7.78623 7.01063 0.039645 -0.013869 0.024564
2.58207 10.47261 7.01085 -0.046142 -0.018448 0.027939
10.67234 8.85408 1.02576 -0.030349 -0.012185 -0.039977
2.82409 6.16792 1.02544 0.028043 -0.005211 -0.027166
0.11743 7.78628 7.01052 0.053138 -0.014041 0.034814
7.98075 10.47266 7.01067 -0.057310 -0.016092 0.039597
5.27374 8.85413 1.02572 -0.038292 -0.010615 -0.026240
8.22277 6.16794 1.02542 0.018736 -0.009157 -0.042182
2.84750 2.89605 4.04033 0.074611 0.012776 0.010537
5.24983 0.21013 4.04060 -0.051506 0.012390 0.017209
8.24683 2.89599 4.04026 0.002242 0.041848 0.004090
10.64769 0.21006 4.04047 0.011747 0.038364 0.018492
2.84750 8.26855 4.04033 0.074611 0.012776 0.010537
5.24983 5.58263 4.04060 -0.051506 0.012390 0.017209
8.24683 8.26849 4.04026 0.002242 0.041848 0.004090
10.64769 5.58256 4.04047 0.011747 0.038364 0.018492
0.95228 5.17229 2.69081 0.031909 -0.017799 -0.015272
1.74594 2.48606 2.69085 -0.052154 -0.019590 -0.031129
3.79331 0.85949 3.09023 0.004883 -0.031981 -0.019877
4.30557 3.54504 3.09036 -0.023335 -0.040611 -0.009784
0.61122 1.62314 4.92737 -0.004092 0.033396 0.008115
2.08901 4.30840 4.92741 -0.001012 0.050947 0.021548
4.80678 4.48582 5.41507 0.021063 -0.006191 -0.000787
3.29207 1.79987 5.41501 -0.018770 -0.005189 -0.004734
0.70424 0.48017 7.60934 0.032914 -0.001286 0.016543
1.99511 3.16607 7.60944 -0.032282 0.001654 0.015288
3.34985 4.20740 0.48296 -0.000713 0.019185 0.000957
4.74685 1.52005 0.48294 0.004441 0.026220 -0.000465
6.35061 5.17227 2.69083 0.049044 -0.021247 -0.031985
7.14432 2.48602 2.69069 -0.034419 -0.015169 -0.013405
9.19175 0.85971 3.09011 0.008284 -0.048858 -0.031063
9.70402 3.54508 3.09033 -0.014422 -0.046163 -0.022594
6.00971 1.62282 4.92726 -0.002292 0.044734 0.022419
7.48742 4.30864 4.92734 0.002360 0.042503 0.012698
10.20521 4.48586 5.41500 0.023027 -0.004356 0.002476
8.69075 1.79998 5.41479 -0.017098 -0.009011 0.004247
6.10271 0.48033 7.60938 0.039010 -0.005948 0.016577
7.39362 3.16601 7.60928 -0.026317 0.005109 0.016049
8.74849 4.20744 0.48287 0.001074 0.018382 0.002108
10.14549 1.52012 0.48285 0.004335 0.025507 0.000392
0.95228 10.54479 2.69081 0.031909 -0.017799 -0.015272
1.74594 7.85856 2.69085 -0.052154 -0.019590 -0.031129
3.79331 6.23199 3.09023 0.004883 -0.031981 -0.019877
4.30557 8.91754 3.09036 -0.023335 -0.040611 -0.009784
0.61122 6.99564 4.92737 -0.004092 0.033396 0.008115
2.08901 9.68090 4.92741 -0.001012 0.050947 0.021548
4.80678 9.85832 5.41507 0.021063 -0.006191 -0.000787
3.29207 7.17237 5.41501 -0.018770 -0.005189 -0.004734
0.70424 5.85267 7.60934 0.032914 -0.001286 0.016543
1.99511 8.53857 7.60944 -0.032282 0.001654 0.015288
3.34985 9.57990 0.48296 -0.000713 0.019185 0.000957
4.74685 6.89255 0.48294 0.004441 0.026220 -0.000465
6.35061 10.54477 2.69083 0.049044 -0.021247 -0.031985
7.14432 7.85852 2.69069 -0.034419 -0.015169 -0.013405
9.19175 6.23221 3.09011 0.008284 -0.048858 -0.031063
9.70402 8.91758 3.09033 -0.014422 -0.046163 -0.022594
6.00971 6.99532 4.92726 -0.002292 0.044734 0.022419
7.48742 9.68114 4.92734 0.002360 0.042503 0.012698
10.20521 9.85836 5.41500 0.023027 -0.004356 0.002476
8.69075 7.17248 5.41479 -0.017098 -0.009011 0.004247
6.10271 5.85283 7.60938 0.039010 -0.005948 0.016577
7.39362 8.53851 7.60928 -0.026317 0.005109 0.016049
8.74849 9.57994 0.48287 0.001074 0.018382 0.002108
10.14549 6.89262 0.48285 0.004335 0.025507 0.000392
-----------------------------------------------------------------------------------
total drift: -0.096684 -0.000430 -0.067988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1970.7252943007 eV
energy without entropy= 1970.7252943007 energy(sigma->0) = 1970.72529430
d Force = 0.4292053E-02[ 0.287E-02, 0.572E-02] d Energy =-0.9050064E+01 0.905E+01
d Force =-0.7161189E+00[-0.693E+00,-0.739E+00] d Ewald =-0.7161168E+00-0.202E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 9.050064 1 .order -0.004292 -0.005716 -0.002868
(g-gl).g = 0.229E-01 g.g = 0.202E-01 gl.gl = 0.176E-01
g(Force) = 0.202E-01 g(Stress)= 0.000E+00 ortho =-0.187E-03
gamma = 1.30194
trial = 0.28620
opt step = 0.57444 (harmonic = 0.57444) maximal distance =0.00518793
next E = 1961.669494 (d E = -0.00574)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8768
total energy-change (2. order) : 0.5295128E-02 (-0.1468130E+00)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6918649 magnetization 0.0000121
free energy = -0.510897608047E+03 energy without entropy= -0.510897608047E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.4094516E-02 (-0.4917399E-02)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.7003242 magnetization -0.0000105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
1.1763
free energy = -0.510901702563E+03 energy without entropy= -0.510901702563E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) :-0.6133519E-03 (-0.7268703E-03)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6978586 magnetization 0.0000042
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
1.3154 1.4336
free energy = -0.510902315915E+03 energy without entropy= -0.510902315915E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) :-0.1379704E-03 (-0.2153786E-03)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6976825 magnetization 0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.0918 1.5362 0.7748
free energy = -0.510902453885E+03 energy without entropy= -0.510902453885E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12106
total energy-change (2. order) : 0.4124740E-06 (-0.2599893E-04)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6977508 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
1.9246 1.9246 0.8135 1.0808
free energy = -0.510902453473E+03 energy without entropy= -0.510902453473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.3013556E-05 (-0.3900555E-05)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6979325 magnetization 0.0000013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
2.2878 2.2878 1.3684 0.9381 0.6806
free energy = -0.510902456486E+03 energy without entropy= -0.510902456486E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11954
total energy-change (2. order) :-0.1550172E-05 (-0.7608353E-06)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6978790 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.5002 2.3922 1.4588 0.9984 0.8203 0.6766
free energy = -0.510902458037E+03 energy without entropy= -0.510902458037E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11617
total energy-change (2. order) :-0.1595603E-05 (-0.2059098E-06)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6978353 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
2.6694 2.3610 1.5078 1.0187 1.0187 0.7126 0.6290
free energy = -0.510902459632E+03 energy without entropy= -0.510902459632E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.1413660E-05 (-0.5150797E-07)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6978134 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
2.7650 2.4497 2.0394 1.5327 1.0122 0.9144 0.6571 0.6571
free energy = -0.510902461046E+03 energy without entropy= -0.510902461046E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8496
total energy-change (2. order) :-0.2444052E-05 (-0.1830103E-07)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6978171 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
3.1657 2.4586 2.2415 1.5319 1.0203 1.0203 0.8412 0.6657 0.6417
free energy = -0.510902463490E+03 energy without entropy= -0.510902463490E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8052
total energy-change (2. order) :-0.1282198E-05 (-0.1043351E-07)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6977994 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
3.4192 2.5202 2.1310 1.6409 1.3471 1.0303 0.8944 0.7554 0.6972 0.6324
free energy = -0.510902464772E+03 energy without entropy= -0.510902464772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7701
total energy-change (2. order) :-0.1050721E-05 (-0.6523864E-08)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6977981 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
4.6910 2.7054 2.2250 2.2250 1.4834 1.0793 1.0038 0.8903 0.6897 0.6897
0.6363
free energy = -0.510902465823E+03 energy without entropy= -0.510902465823E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6172
total energy-change (2. order) :-0.5737529E-06 (-0.2962888E-08)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6977912 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
5.4985 2.7875 2.3960 2.0450 1.5404 1.3003 1.0348 0.8839 0.8839 0.6933
0.6698 0.6361
free energy = -0.510902466397E+03 energy without entropy= -0.510902466397E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5815
total energy-change (2. order) :-0.1339358E-06 (-0.1105980E-08)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6977938 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
6.0347 2.9338 2.3800 2.0053 2.0053 1.4609 1.0274 1.0274 0.8846 0.7101
0.7101 0.6853 0.6298
free energy = -0.510902466531E+03 energy without entropy= -0.510902466531E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5167
total energy-change (2. order) :-0.6495975E-07 (-0.5913095E-09)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6977894 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7996
6.9323 3.0036 2.6603 2.3583 1.9656 1.5212 1.2133 1.0284 0.9028 0.9028
0.7552 0.6631 0.6631 0.6252
free energy = -0.510902466595E+03 energy without entropy= -0.510902466595E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4741
total energy-change (2. order) :-0.1440640E-07 (-0.5213876E-09)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6977904 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7653
6.9616 3.2330 2.6653 2.3675 1.8858 1.6519 1.3345 1.0034 0.9416 0.9416
0.8345 0.7159 0.6911 0.6363 0.6155
free energy = -0.510902466610E+03 energy without entropy= -0.510902466610E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4279
total energy-change (2. order) :-0.2459274E-08 (-0.4656742E-09)
number of electron 640.0000030 magnetization -0.0000000
augmentation part 157.6977904 magnetization 0.0000000
free energy = -0.510902466612E+03 energy without entropy= -0.510902466612E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9263 2-111.9294 3-111.8731 4-111.8674 5-111.9248
6-111.9281 7-111.8712 8-111.8677 9-111.9263 10-111.9294
11-111.8731 12-111.8674 13-111.9248 14-111.9281 15-111.8712
16-111.8677 17 -74.4550 18 -74.4536 19 -74.4532 20 -74.4538
21 -74.4550 22 -74.4536 23 -74.4532 24 -74.4538 25 -76.2233
26 -76.2152 27 -76.5987 28 -76.5976 29 -76.6512 30 -76.6551
31 -75.9896 32 -75.9888 33 -75.5362 34 -75.5370 35 -75.5334
36 -75.5331 37 -76.2135 38 -76.2177 39 -76.5999 40 -76.5981
41 -76.6540 42 -76.6516 43 -75.9807 44 -75.9833 45 -75.5373
46 -75.5366 47 -75.5341 48 -75.5346 49 -76.2233 50 -76.2152
51 -76.5987 52 -76.5976 53 -76.6512 54 -76.6551 55 -75.9896
56 -75.9888 57 -75.5362 58 -75.5370 59 -75.5334 60 -75.5331
61 -76.2135 62 -76.2177 63 -76.5999 64 -76.5981 65 -76.6540
66 -76.6516 67 -75.9807 68 -75.9833 69 -75.5373 70 -75.5366
71 -75.5341 72 -75.5346
E-fermi : -1.5209 XC(G=0): -4.5463 alpha+bet : -4.3546
Fermi energy: -1.5209111936
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.4244 1.00000
2 -76.4241 1.00000
3 -76.4233 1.00000
4 -76.4229 1.00000
5 -76.4227 1.00000
6 -76.4225 1.00000
7 -76.4224 1.00000
8 -76.4219 1.00000
9 -40.7817 1.00000
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14 -40.7727 1.00000
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28 -40.6960 1.00000
29 -40.6932 1.00000
30 -40.6929 1.00000
31 -40.6913 1.00000
32 -40.6875 1.00000
33 -24.0595 1.00000
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35 -24.0398 1.00000
36 -24.0391 1.00000
37 -24.0387 1.00000
38 -24.0331 1.00000
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40 -24.0311 1.00000
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322 0.8968 0.00000
323 0.9015 0.00000
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325 0.9778 0.00000
326 1.0487 0.00000
327 1.0499 0.00000
328 1.0842 0.00000
329 1.2619 0.00000
330 1.2641 0.00000
331 1.3837 0.00000
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333 1.4001 0.00000
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338 1.6483 0.00000
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340 1.7297 0.00000
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344 1.9678 0.00000
345 1.9679 0.00000
346 2.0353 0.00000
347 2.0784 0.00000
348 2.0789 0.00000
349 2.2615 0.00000
350 2.3199 0.00000
351 2.3214 0.00000
352 2.3266 0.00000
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354 2.4529 0.00000
355 2.6111 0.00000
356 2.7672 0.00000
357 2.7681 0.00000
358 2.7873 0.00000
359 2.9259 0.00000
360 2.9510 0.00000
361 2.9530 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 277.945641 electrons x Angstroem
Tr[quadrupol] -14840.218322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2504.126375 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.29302
E6 (eV) : -7.4838
E8 (eV) : -5.8092
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257241.95420259508.13932************ -1.00872 1295.32042 1.42379
Hartree274345.10864276091.81246************ -0.33740 760.77971 0.88499
E(xc) -3136.78045 -3136.12258 -3138.84858 -0.00202 1.47167 0.00077
Local ************************543170.80024 1.29980 -2031.26881 -2.24623
n-local 499.45027 493.78148 436.68833 -0.03506 7.99063 -0.02215
augment 2958.21378 2970.71440 2968.31149 0.01404 -1.02482 0.00933
Kinetic 9947.58928 9942.14508 9907.22866 0.04617 -35.49199 -0.08882
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -8.17121 -7.03875 -3.22010 -0.00332 2.03090 -0.06296
-------------------------------------------------------------------------------------
Total -22.77671 -17.26492 -28.64378 -0.02652 -0.19230 -0.10129
in kB -13.07264 -9.90916 -16.44003 -0.01522 -0.11037 -0.05813
external pressure = -13.14 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.110E+03 0.752E+02 -.157E+04 -.120E+03 -.857E+02 0.158E+04 0.106E+02 0.105E+02 -.110E+02 -.201E-05 0.237E-05 0.709E-05
-.110E+03 0.749E+02 -.157E+04 0.121E+03 -.854E+02 0.158E+04 -.106E+02 0.105E+02 -.110E+02 0.336E-05 0.324E-05 0.891E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.905E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.467E-05 0.331E-06 -.157E-04
-.125E+03 0.791E+02 0.155E+04 0.136E+03 -.899E+02 -.156E+04 -.109E+02 0.108E+02 0.953E+01 -.441E-05 0.898E-06 -.153E-04
-.152E+03 0.202E+02 0.787E+03 0.169E+03 -.250E+02 -.804E+03 -.167E+02 0.483E+01 0.167E+02 -.664E-06 0.188E-05 -.469E-05
0.151E+03 0.199E+02 0.787E+03 -.168E+03 -.247E+02 -.803E+03 0.167E+02 0.481E+01 0.167E+02 0.227E-05 0.150E-05 -.461E-05
0.978E+02 -.296E+01 0.497E+03 -.112E+03 0.794E+01 -.502E+03 0.140E+02 -.489E+01 0.411E+01 0.115E-05 0.130E-05 -.369E-05
-.975E+02 -.308E+01 0.497E+03 0.112E+03 0.802E+01 -.501E+03 -.140E+02 -.486E+01 0.404E+01 -.167E-05 0.114E-05 -.368E-05
-.767E+02 -.120E+03 -.450E+03 0.882E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.204E+01 -.676E-06 -.123E-05 0.389E-05
0.769E+02 -.121E+03 -.450E+03 -.885E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.207E+01 0.189E-05 -.229E-05 0.414E-05
0.241E+02 0.102E+03 -.831E+03 -.284E+02 -.115E+03 0.848E+03 0.429E+01 0.132E+02 -.178E+02 -.350E-05 0.168E-05 0.874E-05
-.240E+02 0.102E+03 -.831E+03 0.284E+02 -.115E+03 0.848E+03 -.431E+01 0.131E+02 -.178E+02 0.366E-05 0.128E-05 0.850E-05
0.110E+03 0.752E+02 -.157E+04 -.120E+03 -.857E+02 0.158E+04 0.106E+02 0.105E+02 -.110E+02 -.353E-05 0.301E-05 0.916E-05
-.110E+03 0.750E+02 -.157E+04 0.121E+03 -.854E+02 0.158E+04 -.106E+02 0.105E+02 -.110E+02 0.197E-05 0.260E-05 0.741E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.905E+02 -.156E+04 0.109E+02 0.109E+02 0.953E+01 0.507E-05 0.159E-06 -.151E-04
-.125E+03 0.790E+02 0.155E+04 0.136E+03 -.898E+02 -.156E+04 -.109E+02 0.108E+02 0.953E+01 -.534E-05 0.928E-06 -.151E-04
-.151E+03 0.199E+02 0.787E+03 0.168E+03 -.247E+02 -.803E+03 -.167E+02 0.481E+01 0.167E+02 -.226E-05 0.160E-05 -.373E-05
0.151E+03 0.201E+02 0.787E+03 -.168E+03 -.249E+02 -.803E+03 0.167E+02 0.482E+01 0.167E+02 0.168E-05 0.166E-05 -.413E-05
0.979E+02 -.292E+01 0.497E+03 -.112E+03 0.790E+01 -.501E+03 0.140E+02 -.488E+01 0.409E+01 0.926E-06 0.199E-05 -.466E-05
-.977E+02 -.319E+01 0.497E+03 0.112E+03 0.813E+01 -.501E+03 -.140E+02 -.486E+01 0.403E+01 -.102E-05 0.123E-05 -.424E-05
-.770E+02 -.120E+03 -.450E+03 0.886E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.203E+01 -.209E-05 -.265E-05 0.425E-05
0.766E+02 -.121E+03 -.450E+03 -.882E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.206E+01 0.511E-06 -.130E-05 0.438E-05
0.240E+02 0.102E+03 -.830E+03 -.284E+02 -.115E+03 0.848E+03 0.430E+01 0.131E+02 -.178E+02 -.199E-05 -.635E-06 0.960E-05
-.241E+02 0.102E+03 -.830E+03 0.284E+02 -.115E+03 0.848E+03 -.432E+01 0.131E+02 -.178E+02 0.164E-05 -.210E-06 0.896E-05
0.110E+03 0.752E+02 -.157E+04 -.120E+03 -.857E+02 0.158E+04 0.106E+02 0.105E+02 -.110E+02 -.201E-05 0.238E-05 0.708E-05
-.110E+03 0.749E+02 -.157E+04 0.121E+03 -.854E+02 0.158E+04 -.106E+02 0.105E+02 -.110E+02 0.335E-05 0.324E-05 0.892E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.905E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.468E-05 0.349E-06 -.157E-04
-.125E+03 0.791E+02 0.155E+04 0.136E+03 -.899E+02 -.156E+04 -.109E+02 0.108E+02 0.953E+01 -.439E-05 0.911E-06 -.153E-04
-----------------------------------------------------------------------------------------------
0.263E+00 -.564E+02 -.354E+01 -.739E-12 0.341E-12 -.909E-12 -.359E+00 0.564E+02 0.347E+01 0.733E-05 -.527E-05 -.148E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51600 2.41269 7.01019 0.061187 -0.010500 0.036691
2.58229 5.09909 7.01051 -0.068496 -0.014450 0.040103
10.67143 3.48214 1.02657 -0.030971 -0.008492 -0.032501
2.82500 0.79611 1.02649 0.015686 -0.007852 -0.047307
0.11744 2.41282 7.01034 0.051027 -0.016450 0.022478
7.98073 5.09920 7.01056 -0.054360 -0.019505 0.026260
5.27271 3.48223 1.02678 -0.024278 -0.010892 -0.044553
8.22362 0.79610 1.02620 0.014484 -0.005857 -0.034284
5.51600 7.78519 7.01019 0.061187 -0.010500 0.036691
2.58229 10.47159 7.01051 -0.068496 -0.014450 0.040103
10.67143 8.85464 1.02657 -0.030971 -0.008492 -0.032501
2.82500 6.16861 1.02649 0.015686 -0.007852 -0.047307
0.11744 7.78532 7.01034 0.051027 -0.016450 0.022478
7.98073 10.47170 7.01056 -0.054360 -0.019505 0.026260
5.27271 8.85473 1.02678 -0.024278 -0.010892 -0.044553
8.22362 6.16860 1.02620 0.014484 -0.005857 -0.034284
2.84792 2.89778 4.04012 -0.012178 -0.010248 -0.024379
5.24947 0.21199 4.04079 0.037763 -0.020059 -0.039545
8.24622 2.89791 4.03956 0.028060 -0.020495 0.018120
10.64857 0.21231 4.03976 -0.031972 -0.043879 0.047504
2.84792 8.27028 4.04012 -0.012178 -0.010248 -0.024379
5.24947 5.58449 4.04079 0.037763 -0.020059 -0.039545
8.24622 8.27041 4.03956 0.028060 -0.020495 0.018120
10.64857 5.58481 4.03976 -0.031972 -0.043879 0.047504
0.95303 5.17090 2.69127 0.027415 -0.007458 -0.014398
1.74447 2.48454 2.69099 -0.008174 0.003057 0.011434
3.79283 0.85792 3.09093 -0.001814 -0.030787 -0.042404
4.30621 3.54318 3.09112 -0.014739 -0.031945 -0.032378
0.61106 1.62505 4.92735 -0.003550 0.035827 0.017853
2.08941 4.31018 4.92749 -0.009070 0.053777 0.018061
4.80827 4.48516 5.41245 0.010512 -0.001982 0.024784
3.29079 1.79935 5.41243 -0.007276 -0.001738 0.016450
0.70446 0.48029 7.61194 0.044068 -0.005391 0.002662
1.99484 3.16611 7.61202 -0.033416 0.002909 0.002199
3.34928 4.20797 0.48158 0.003186 0.017152 0.012520
4.74718 1.52037 0.48151 0.001619 0.026886 0.010579
6.35183 5.17071 2.69081 -0.000462 0.002812 0.018749
7.14314 2.48466 2.69114 -0.021360 -0.003201 -0.004813
9.19140 0.85788 3.09069 -0.005017 -0.017337 -0.038952
9.70455 3.54290 3.09095 0.001534 -0.009052 -0.030990
6.00945 1.62464 4.92728 0.006112 0.050177 0.024322
7.48771 4.31053 4.92737 0.001702 0.041868 0.018710
10.20663 4.48503 5.41275 0.020608 0.019171 -0.011246
8.68950 1.79943 5.41242 -0.010287 0.003345 0.000791
6.10302 0.48043 7.61198 0.039353 -0.005215 0.003375
7.39342 3.16608 7.61187 -0.036973 0.001708 0.002320
8.74790 4.20802 0.48150 0.005031 0.016270 0.012000
10.14578 1.52043 0.48146 0.005049 0.027828 0.009785
0.95303 10.54340 2.69127 0.027415 -0.007458 -0.014398
1.74447 7.85704 2.69099 -0.008174 0.003057 0.011434
3.79283 6.23042 3.09093 -0.001814 -0.030787 -0.042404
4.30621 8.91568 3.09112 -0.014739 -0.031945 -0.032378
0.61106 6.99755 4.92735 -0.003550 0.035827 0.017853
2.08941 9.68268 4.92749 -0.009070 0.053777 0.018061
4.80827 9.85766 5.41245 0.010512 -0.001982 0.024784
3.29079 7.17185 5.41243 -0.007276 -0.001738 0.016450
0.70446 5.85279 7.61194 0.044068 -0.005391 0.002662
1.99484 8.53861 7.61202 -0.033416 0.002909 0.002199
3.34928 9.58047 0.48158 0.003186 0.017152 0.012520
4.74718 6.89287 0.48151 0.001619 0.026886 0.010579
6.35183 10.54321 2.69081 -0.000462 0.002812 0.018749
7.14314 7.85716 2.69114 -0.021360 -0.003201 -0.004813
9.19140 6.23038 3.09069 -0.005017 -0.017337 -0.038952
9.70455 8.91540 3.09095 0.001534 -0.009052 -0.030990
6.00945 6.99714 4.92728 0.006112 0.050177 0.024322
7.48771 9.68303 4.92737 0.001702 0.041868 0.018710
10.20663 9.85753 5.41275 0.020608 0.019171 -0.011246
8.68950 7.17193 5.41242 -0.010287 0.003345 0.000791
6.10302 5.85293 7.61198 0.039353 -0.005215 0.003375
7.39342 8.53858 7.61187 -0.036973 0.001708 0.002320
8.74790 9.58052 0.48150 0.005031 0.016270 0.012000
10.14578 6.89293 0.48146 0.005049 0.027828 0.009785
-----------------------------------------------------------------------------------
total drift: -0.096338 0.000311 -0.067413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1979.9308865029 eV
energy without entropy= 1979.9308865029 energy(sigma->0) = 1979.93088650
d Force = 0.1496685E-02[ 0.105E-03, 0.289E-02] d Energy =-0.9205592E+01 0.921E+01
d Force =-0.6740293E+00[-0.650E+00,-0.698E+00] d Ewald =-0.6740342E+00 0.488E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8928
total energy-change (2. order) :-0.4212750E-03 (-0.3659838E-01)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6952027 magnetization 0.0000001
free energy = -0.510902887885E+03 energy without entropy= -0.510902887885E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.8169548E-03 (-0.9553990E-03)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6999551 magnetization 0.0000021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
1.4368
free energy = -0.510903704840E+03 energy without entropy= -0.510903704840E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) :-0.1712169E-03 (-0.2015226E-03)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6979606 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
1.0082 1.8967
free energy = -0.510903876057E+03 energy without entropy= -0.510903876057E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11948
total energy-change (2. order) :-0.3425461E-04 (-0.4854948E-04)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982061 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.3594 1.5034 0.7683
free energy = -0.510903910311E+03 energy without entropy= -0.510903910311E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11918
total energy-change (2. order) :-0.9007636E-08 (-0.5732621E-05)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982222 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.0860 2.0860 0.9660 0.7463
free energy = -0.510903910320E+03 energy without entropy= -0.510903910320E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12046
total energy-change (2. order) :-0.5876209E-06 (-0.9133688E-06)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982811 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.3685 2.3685 1.1645 0.9599 0.6879
free energy = -0.510903910908E+03 energy without entropy= -0.510903910908E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11874
total energy-change (2. order) :-0.3715541E-06 (-0.1890936E-06)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982439 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
2.5772 2.5772 1.5501 0.9888 0.8120 0.6724
free energy = -0.510903911279E+03 energy without entropy= -0.510903911279E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.2097368E-06 (-0.4339045E-07)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982394 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
2.6035 2.4250 1.7337 0.9602 0.9602 0.7383 0.6890
free energy = -0.510903911489E+03 energy without entropy= -0.510903911489E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6782
total energy-change (2. order) :-0.4725007E-07 (-0.8406900E-08)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982333 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
2.4955 2.4955 1.9605 1.2946 1.0194 0.9074 0.6892 0.6892
free energy = -0.510903911536E+03 energy without entropy= -0.510903911536E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5470
total energy-change (2. order) :-0.3004970E-07 (-0.1717881E-08)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982268 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
2.8539 2.2573 2.2573 1.5893 1.0080 1.0080 0.8034 0.6897 0.6897
free energy = -0.510903911566E+03 energy without entropy= -0.510903911566E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5335
total energy-change (2. order) :-0.2569868E-07 (-0.7033576E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982236 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
2.8355 2.3863 2.0439 1.8946 1.0951 1.0951 1.0057 0.7171 0.7171 0.6573
free energy = -0.510903911592E+03 energy without entropy= -0.510903911592E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5303
total energy-change (2. order) :-0.1795706E-07 (-0.5208996E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982248 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
2.9591 2.3464 2.0791 2.0791 1.3326 0.9722 0.9722 0.8453 0.7369 0.6697
0.6533
free energy = -0.510903911610E+03 energy without entropy= -0.510903911610E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5366
total energy-change (2. order) :-0.2078013E-07 (-0.6789182E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982248 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
3.1755 2.4815 2.4815 1.7013 1.7013 1.0686 1.0686 0.9280 0.7292 0.7292
0.6664 0.5642
free energy = -0.510903911631E+03 energy without entropy= -0.510903911631E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5607
total energy-change (2. order) :-0.1481385E-07 (-0.8444960E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982250 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
3.7549 2.5422 2.5422 2.0235 1.9017 1.1528 1.1528 0.9541 0.9055 0.7170
0.7170 0.6707 0.4979
free energy = -0.510903911646E+03 energy without entropy= -0.510903911646E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5259
total energy-change (2. order) :-0.9342330E-08 (-0.6909316E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6982250 magnetization 0.0000001
free energy = -0.510903911655E+03 energy without entropy= -0.510903911655E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9232 2-111.9256 3-111.8705 4-111.8661 5-111.9243
6-111.9267 7-111.8705 8-111.8667 9-111.9232 10-111.9256
11-111.8705 12-111.8661 13-111.9243 14-111.9267 15-111.8705
16-111.8667 17 -74.4531 18 -74.4528 19 -74.4540 20 -74.4536
21 -74.4531 22 -74.4528 23 -74.4540 24 -74.4536 25 -76.2145
26 -76.2129 27 -76.5970 28 -76.5981 29 -76.6476 30 -76.6478
31 -75.9846 32 -75.9842 33 -75.5395 34 -75.5393 35 -75.5353
36 -75.5351 37 -76.2159 38 -76.2130 39 -76.5976 40 -76.5987
41 -76.6477 42 -76.6484 43 -75.9879 44 -75.9868 45 -75.5394
46 -75.5396 47 -75.5355 48 -75.5355 49 -76.2145 50 -76.2129
51 -76.5970 52 -76.5981 53 -76.6476 54 -76.6478 55 -75.9846
56 -75.9842 57 -75.5395 58 -75.5393 59 -75.5353 60 -75.5351
61 -76.2159 62 -76.2130 63 -76.5976 64 -76.5987 65 -76.6477
66 -76.6484 67 -75.9879 68 -75.9868 69 -75.5394 70 -75.5396
71 -75.5355 72 -75.5355
E-fermi : -1.5223 XC(G=0): -4.5467 alpha+bet : -4.3546
Fermi energy: -1.5223391640
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.4235 1.00000
2 -76.4230 1.00000
3 -76.4227 1.00000
4 -76.4226 1.00000
5 -76.4222 1.00000
6 -76.4221 1.00000
7 -76.4219 1.00000
8 -76.4213 1.00000
9 -40.7800 1.00000
10 -40.7797 1.00000
11 -40.7763 1.00000
12 -40.7756 1.00000
13 -40.7714 1.00000
14 -40.7711 1.00000
15 -40.7701 1.00000
16 -40.7670 1.00000
17 -40.7605 1.00000
18 -40.7579 1.00000
19 -40.7522 1.00000
20 -40.7518 1.00000
21 -40.7481 1.00000
22 -40.7464 1.00000
23 -40.7460 1.00000
24 -40.7387 1.00000
25 -40.7019 1.00000
26 -40.7006 1.00000
27 -40.6957 1.00000
28 -40.6956 1.00000
29 -40.6927 1.00000
30 -40.6926 1.00000
31 -40.6906 1.00000
32 -40.6871 1.00000
33 -24.0599 1.00000
34 -24.0398 1.00000
35 -24.0397 1.00000
36 -24.0391 1.00000
37 -24.0383 1.00000
38 -24.0321 1.00000
39 -24.0317 1.00000
40 -24.0307 1.00000
41 -24.0096 1.00000
42 -23.9877 1.00000
43 -23.9855 1.00000
44 -23.9841 1.00000
45 -23.9830 1.00000
46 -23.9773 1.00000
47 -23.9758 1.00000
48 -23.9746 1.00000
49 -23.9269 1.00000
50 -23.9229 1.00000
51 -23.8651 1.00000
52 -23.8583 1.00000
53 -23.8536 1.00000
54 -23.8529 1.00000
55 -23.8509 1.00000
56 -23.8502 1.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 278.182634 electrons x Angstroem
Tr[quadrupol] -14841.457461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2508.398535 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.29333
E6 (eV) : -7.4839
E8 (eV) : -5.8094
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257203.12589259477.65760************ -0.71164 1291.50604 1.04021
Hartree274308.67458276061.70350************ -0.29251 759.07015 0.86274
E(xc) -3136.79130 -3136.13248 -3138.85456 -0.00177 1.46651 0.00020
Local ************************543095.57045 0.98774 -2025.92010 -1.88489
n-local 499.52143 493.84689 436.77014 -0.03187 8.00012 -0.03018
augment 2958.22768 2970.74533 2968.36686 0.00852 -1.01320 0.01248
Kinetic 9947.94163 9942.15870 9907.03514 0.06077 -35.52202 -0.10603
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -8.82935 -7.86223 -3.90793 -0.00252 1.76067 -0.05001
-------------------------------------------------------------------------------------
Total -23.20697 -18.02853 -29.55160 0.01671 -0.65183 -0.15549
in kB -13.31958 -10.34743 -16.96106 0.00959 -0.37411 -0.08924
external pressure = -13.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.242E+03 -.103E+03 -.331E+04 -.255E+03 0.110E+03 0.331E+04 0.131E+02 -.608E+01 -.464E+01 0.361E-04 -.240E-06 0.379E-04
-.242E+03 -.103E+03 -.331E+04 0.255E+03 0.109E+03 0.331E+04 -.131E+02 -.608E+01 -.463E+01 -.405E-04 -.602E-05 0.423E-04
-.264E+03 -.502E+02 0.335E+04 0.277E+03 0.558E+02 -.335E+04 -.131E+02 -.558E+01 0.560E+01 -.183E-04 0.111E-04 -.296E-04
0.265E+03 -.503E+02 0.335E+04 -.278E+03 0.559E+02 -.335E+04 0.131E+02 -.559E+01 0.557E+01 0.120E-04 0.308E-05 -.401E-04
0.242E+03 -.103E+03 -.331E+04 -.255E+03 0.109E+03 0.331E+04 0.131E+02 -.608E+01 -.463E+01 0.300E-04 -.156E-04 0.373E-04
-.242E+03 -.103E+03 -.331E+04 0.255E+03 0.109E+03 0.331E+04 -.131E+02 -.608E+01 -.463E+01 -.322E-04 -.119E-04 0.404E-04
-.264E+03 -.501E+02 0.335E+04 0.277E+03 0.557E+02 -.335E+04 -.131E+02 -.558E+01 0.560E+01 -.159E-04 0.736E-06 -.430E-04
0.265E+03 -.503E+02 0.335E+04 -.278E+03 0.559E+02 -.335E+04 0.131E+02 -.559E+01 0.557E+01 0.740E-05 0.794E-05 -.308E-04
0.242E+03 -.103E+03 -.331E+04 -.255E+03 0.110E+03 0.331E+04 0.131E+02 -.608E+01 -.464E+01 0.361E-04 -.154E-06 0.379E-04
-.242E+03 -.103E+03 -.331E+04 0.255E+03 0.109E+03 0.331E+04 -.131E+02 -.608E+01 -.463E+01 -.404E-04 -.599E-05 0.423E-04
-.264E+03 -.502E+02 0.335E+04 0.277E+03 0.558E+02 -.335E+04 -.131E+02 -.558E+01 0.560E+01 -.183E-04 0.111E-04 -.296E-04
0.265E+03 -.503E+02 0.335E+04 -.278E+03 0.559E+02 -.335E+04 0.131E+02 -.559E+01 0.557E+01 0.119E-04 0.306E-05 -.400E-04
0.242E+03 -.103E+03 -.331E+04 -.255E+03 0.109E+03 0.331E+04 0.131E+02 -.608E+01 -.463E+01 0.299E-04 -.156E-04 0.373E-04
-.242E+03 -.103E+03 -.331E+04 0.255E+03 0.109E+03 0.331E+04 -.131E+02 -.608E+01 -.463E+01 -.323E-04 -.120E-04 0.403E-04
-.264E+03 -.501E+02 0.335E+04 0.277E+03 0.557E+02 -.335E+04 -.131E+02 -.558E+01 0.560E+01 -.159E-04 0.835E-06 -.430E-04
0.265E+03 -.503E+02 0.335E+04 -.278E+03 0.559E+02 -.335E+04 0.131E+02 -.559E+01 0.557E+01 0.742E-05 0.779E-05 -.309E-04
0.497E+02 -.673E+01 -.249E+02 -.498E+02 0.675E+01 0.248E+02 0.208E+00 -.157E+00 0.986E-01 0.393E-05 -.830E-05 0.213E-04
-.494E+02 -.656E+01 -.260E+02 0.495E+02 0.660E+01 0.259E+02 -.211E+00 -.156E+00 0.103E+00 -.840E-05 -.624E-05 0.244E-04
0.497E+02 -.679E+01 -.249E+02 -.498E+02 0.683E+01 0.247E+02 0.210E+00 -.157E+00 0.101E+00 -.596E-05 -.714E-05 0.102E-04
-.495E+02 -.660E+01 -.261E+02 0.496E+02 0.665E+01 0.259E+02 -.215E+00 -.157E+00 0.107E+00 0.548E-05 -.278E-06 0.218E-06
0.497E+02 -.673E+01 -.249E+02 -.498E+02 0.675E+01 0.248E+02 0.208E+00 -.157E+00 0.986E-01 0.394E-05 -.829E-05 0.213E-04
-.494E+02 -.656E+01 -.260E+02 0.495E+02 0.660E+01 0.259E+02 -.211E+00 -.156E+00 0.103E+00 -.840E-05 -.622E-05 0.244E-04
0.497E+02 -.679E+01 -.249E+02 -.498E+02 0.683E+01 0.247E+02 0.210E+00 -.157E+00 0.101E+00 -.598E-05 -.716E-05 0.102E-04
-.495E+02 -.660E+01 -.261E+02 0.496E+02 0.665E+01 0.259E+02 -.215E+00 -.157E+00 0.107E+00 0.547E-05 -.310E-06 0.224E-06
-.152E+03 0.200E+02 0.786E+03 0.168E+03 -.249E+02 -.803E+03 -.167E+02 0.482E+01 0.167E+02 -.435E-05 0.143E-05 0.398E-05
0.151E+03 0.200E+02 0.786E+03 -.168E+03 -.249E+02 -.803E+03 0.167E+02 0.483E+01 0.167E+02 -.150E-05 -.217E-05 0.480E-05
0.979E+02 -.292E+01 0.497E+03 -.112E+03 0.789E+01 -.501E+03 0.140E+02 -.487E+01 0.408E+01 0.537E-06 -.121E-05 0.684E-05
-.977E+02 -.316E+01 0.497E+03 0.112E+03 0.811E+01 -.501E+03 -.141E+02 -.486E+01 0.402E+01 0.793E-06 -.104E-05 0.527E-05
-.765E+02 -.120E+03 -.450E+03 0.880E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.198E+01 0.276E-05 0.213E-05 0.762E-05
0.764E+02 -.120E+03 -.450E+03 -.879E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.202E+01 -.204E-05 0.170E-05 0.821E-05
0.243E+02 0.102E+03 -.830E+03 -.286E+02 -.115E+03 0.848E+03 0.430E+01 0.132E+02 -.178E+02 0.309E-05 0.317E-05 0.640E-06
-.242E+02 0.102E+03 -.830E+03 0.285E+02 -.115E+03 0.848E+03 -.431E+01 0.131E+02 -.179E+02 -.298E-05 0.255E-05 0.167E-07
0.110E+03 0.751E+02 -.157E+04 -.121E+03 -.855E+02 0.159E+04 0.106E+02 0.105E+02 -.110E+02 0.842E-05 0.241E-05 0.739E-05
-.110E+03 0.750E+02 -.157E+04 0.121E+03 -.855E+02 0.159E+04 -.106E+02 0.105E+02 -.110E+02 -.971E-05 0.242E-05 0.682E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.906E+02 -.156E+04 0.109E+02 0.109E+02 0.953E+01 0.450E-05 -.629E-06 -.163E-04
-.125E+03 0.792E+02 0.155E+04 0.136E+03 -.900E+02 -.156E+04 -.109E+02 0.108E+02 0.953E+01 -.992E-06 0.263E-05 -.171E-04
-.152E+03 0.200E+02 0.787E+03 0.168E+03 -.249E+02 -.803E+03 -.167E+02 0.483E+01 0.167E+02 0.289E-05 -.188E-05 0.184E-05
0.151E+03 0.200E+02 0.786E+03 -.168E+03 -.249E+02 -.803E+03 0.167E+02 0.483E+01 0.167E+02 0.246E-05 0.410E-07 0.488E-05
0.978E+02 -.291E+01 0.497E+03 -.112E+03 0.788E+01 -.502E+03 0.140E+02 -.488E+01 0.409E+01 0.116E-05 -.151E-06 0.198E-05
-.978E+02 -.319E+01 0.497E+03 0.112E+03 0.813E+01 -.501E+03 -.141E+02 -.486E+01 0.403E+01 0.497E-07 -.393E-06 0.131E-05
-.765E+02 -.120E+03 -.450E+03 0.880E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.199E+01 0.180E-05 0.231E-05 0.820E-05
0.764E+02 -.120E+03 -.450E+03 -.879E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.201E+01 -.321E-05 0.557E-06 0.831E-05
0.243E+02 0.102E+03 -.830E+03 -.286E+02 -.115E+03 0.848E+03 0.430E+01 0.132E+02 -.179E+02 0.302E-05 -.320E-06 0.367E-05
-.242E+02 0.102E+03 -.830E+03 0.285E+02 -.115E+03 0.848E+03 -.431E+01 0.131E+02 -.179E+02 -.462E-05 0.189E-05 0.225E-05
0.110E+03 0.751E+02 -.157E+04 -.121E+03 -.856E+02 0.159E+04 0.106E+02 0.105E+02 -.110E+02 0.111E-04 -.150E-06 0.704E-05
-.110E+03 0.749E+02 -.157E+04 0.121E+03 -.854E+02 0.158E+04 -.106E+02 0.105E+02 -.110E+02 -.677E-05 0.360E-05 0.711E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.906E+02 -.156E+04 0.109E+02 0.109E+02 0.953E+01 0.289E-05 -.983E-06 -.124E-04
-.125E+03 0.792E+02 0.155E+04 0.136E+03 -.901E+02 -.156E+04 -.109E+02 0.108E+02 0.953E+01 -.313E-05 0.331E-06 -.129E-04
-.152E+03 0.200E+02 0.786E+03 0.168E+03 -.249E+02 -.803E+03 -.167E+02 0.482E+01 0.167E+02 -.434E-05 0.145E-05 0.401E-05
0.151E+03 0.200E+02 0.786E+03 -.168E+03 -.249E+02 -.803E+03 0.167E+02 0.483E+01 0.167E+02 -.149E-05 -.217E-05 0.481E-05
0.979E+02 -.292E+01 0.497E+03 -.112E+03 0.789E+01 -.501E+03 0.140E+02 -.487E+01 0.408E+01 0.532E-06 -.120E-05 0.685E-05
-.977E+02 -.316E+01 0.497E+03 0.112E+03 0.811E+01 -.501E+03 -.141E+02 -.486E+01 0.402E+01 0.795E-06 -.102E-05 0.527E-05
-.765E+02 -.120E+03 -.450E+03 0.880E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.198E+01 0.277E-05 0.213E-05 0.762E-05
0.764E+02 -.120E+03 -.450E+03 -.879E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.202E+01 -.203E-05 0.169E-05 0.819E-05
0.243E+02 0.102E+03 -.830E+03 -.286E+02 -.115E+03 0.848E+03 0.430E+01 0.132E+02 -.178E+02 0.308E-05 0.316E-05 0.634E-06
-.242E+02 0.102E+03 -.830E+03 0.285E+02 -.115E+03 0.848E+03 -.431E+01 0.131E+02 -.179E+02 -.298E-05 0.256E-05 0.408E-08
0.110E+03 0.751E+02 -.157E+04 -.121E+03 -.855E+02 0.159E+04 0.106E+02 0.105E+02 -.110E+02 0.844E-05 0.238E-05 0.737E-05
-.110E+03 0.750E+02 -.157E+04 0.121E+03 -.855E+02 0.159E+04 -.106E+02 0.105E+02 -.110E+02 -.970E-05 0.242E-05 0.684E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.906E+02 -.156E+04 0.109E+02 0.109E+02 0.953E+01 0.452E-05 -.620E-06 -.163E-04
-.125E+03 0.792E+02 0.155E+04 0.136E+03 -.900E+02 -.156E+04 -.109E+02 0.108E+02 0.953E+01 -.996E-06 0.265E-05 -.171E-04
-.152E+03 0.200E+02 0.787E+03 0.168E+03 -.249E+02 -.803E+03 -.167E+02 0.483E+01 0.167E+02 0.288E-05 -.188E-05 0.182E-05
0.151E+03 0.200E+02 0.786E+03 -.168E+03 -.249E+02 -.803E+03 0.167E+02 0.483E+01 0.167E+02 0.245E-05 0.415E-07 0.488E-05
0.978E+02 -.291E+01 0.497E+03 -.112E+03 0.788E+01 -.502E+03 0.140E+02 -.488E+01 0.409E+01 0.116E-05 -.191E-06 0.197E-05
-.978E+02 -.319E+01 0.497E+03 0.112E+03 0.813E+01 -.501E+03 -.141E+02 -.486E+01 0.403E+01 0.542E-07 -.401E-06 0.133E-05
-.765E+02 -.120E+03 -.450E+03 0.880E+02 0.136E+03 0.452E+03 -.115E+02 -.155E+02 -.199E+01 0.181E-05 0.232E-05 0.821E-05
0.764E+02 -.120E+03 -.450E+03 -.879E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.201E+01 -.323E-05 0.566E-06 0.831E-05
0.243E+02 0.102E+03 -.830E+03 -.286E+02 -.115E+03 0.848E+03 0.430E+01 0.132E+02 -.179E+02 0.303E-05 -.313E-06 0.367E-05
-.242E+02 0.102E+03 -.830E+03 0.285E+02 -.115E+03 0.848E+03 -.431E+01 0.131E+02 -.179E+02 -.462E-05 0.187E-05 0.227E-05
0.110E+03 0.751E+02 -.157E+04 -.121E+03 -.856E+02 0.159E+04 0.106E+02 0.105E+02 -.110E+02 0.110E-04 -.165E-06 0.706E-05
-.110E+03 0.749E+02 -.157E+04 0.121E+03 -.854E+02 0.158E+04 -.106E+02 0.105E+02 -.110E+02 -.679E-05 0.360E-05 0.709E-05
0.124E+03 0.797E+02 0.155E+04 -.135E+03 -.906E+02 -.156E+04 0.109E+02 0.109E+02 0.953E+01 0.287E-05 -.976E-06 -.124E-04
-.125E+03 0.792E+02 0.155E+04 0.136E+03 -.901E+02 -.156E+04 -.109E+02 0.108E+02 0.953E+01 -.311E-05 0.304E-06 -.129E-04
-----------------------------------------------------------------------------------------------
0.253E+00 -.567E+02 -.348E+01 0.426E-12 -.554E-12 -.455E-11 -.349E+00 0.567E+02 0.341E+01 -.406E-04 -.294E-04 0.220E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51696 2.41220 7.01066 0.034829 -0.013965 0.012319
2.58121 5.09855 7.01108 -0.038173 -0.017237 0.013751
10.67065 3.48217 1.02627 -0.014722 0.001538 -0.022896
2.82553 0.79619 1.02601 0.005880 0.002826 -0.022968
0.11830 2.41227 7.01066 0.040492 -0.017148 0.012995
7.97982 5.09860 7.01097 -0.042417 -0.018188 0.015909
5.27200 3.48223 1.02636 -0.016164 -0.000946 -0.023930
8.22411 0.79619 1.02586 0.007193 0.002671 -0.023795
5.51696 7.78470 7.01066 0.034829 -0.013965 0.012319
2.58121 10.47105 7.01108 -0.038173 -0.017237 0.013751
10.67065 8.85467 1.02627 -0.014722 0.001538 -0.022896
2.82553 6.16869 1.02601 0.005880 0.002826 -0.022968
0.11830 7.78477 7.01066 0.040492 -0.017148 0.012995
7.97982 10.47110 7.01097 -0.042417 -0.018188 0.015909
5.27200 8.85473 1.02636 -0.016164 -0.000946 -0.023930
8.22411 6.16869 1.02586 0.007193 0.002671 -0.023795
2.84784 2.89812 4.03965 -0.004326 -0.027067 0.006009
5.24999 0.21221 4.04019 -0.000025 -0.025433 0.006817
8.24651 2.89814 4.03966 -0.010621 -0.018489 -0.004037
10.64830 0.21224 4.04034 0.015549 -0.017353 -0.011752
2.84784 8.27062 4.03965 -0.004326 -0.027067 0.006009
5.24999 5.58471 4.04019 -0.000025 -0.025433 0.006817
8.24651 8.27064 4.03966 -0.010621 -0.018489 -0.004037
10.64830 5.58474 4.04034 0.015549 -0.017353 -0.011752
0.95371 5.17037 2.69116 -0.000856 0.001391 0.015726
1.74390 2.48414 2.69122 -0.002186 0.004586 0.012694
3.79265 0.85695 3.09043 -0.005467 -0.007739 -0.030460
4.30616 3.54211 3.09081 0.001929 -0.005537 -0.029343
0.61096 1.62621 4.92765 -0.003925 0.022631 0.006435
2.08937 4.31160 4.92782 0.000329 0.029322 0.004548
4.80888 4.48493 5.41209 0.010849 0.006901 0.004731
3.29030 1.79917 5.41195 -0.005513 0.005577 0.002177
0.70526 0.48024 7.61274 0.028689 -0.004283 0.005966
1.99420 3.16617 7.61282 -0.029185 -0.002738 0.005313
3.34916 4.20843 0.48138 0.001834 0.011307 0.009412
4.74730 1.52091 0.48127 0.003274 0.020303 0.007343
6.35218 5.17030 2.69111 0.007070 -0.000003 0.006788
7.14244 2.48421 2.69119 0.000080 0.004615 0.015635
9.19121 0.85706 3.09022 -0.005199 -0.009853 -0.029427
9.70473 3.54211 3.09061 0.001790 -0.004012 -0.026365
6.00948 1.62601 4.92768 -0.000624 0.026447 0.007539
7.48782 4.31178 4.92768 0.003929 0.026315 0.004132
10.20739 4.48510 5.41191 0.008287 0.000836 0.012932
8.68896 1.79932 5.41173 -0.003410 0.000716 0.007688
6.10377 0.48037 7.61280 0.032802 -0.007879 0.006201
7.39275 3.16613 7.61267 -0.025587 -0.000386 0.005537
8.74782 4.20846 0.48129 0.001681 0.011509 0.009350
10.14595 1.52098 0.48121 0.001913 0.018765 0.007025
0.95371 10.54287 2.69116 -0.000856 0.001391 0.015726
1.74390 7.85664 2.69122 -0.002186 0.004586 0.012694
3.79265 6.22945 3.09043 -0.005467 -0.007739 -0.030460
4.30616 8.91461 3.09081 0.001929 -0.005537 -0.029343
0.61096 6.99871 4.92765 -0.003925 0.022631 0.006435
2.08937 9.68410 4.92782 0.000329 0.029322 0.004548
4.80888 9.85743 5.41209 0.010849 0.006901 0.004731
3.29030 7.17167 5.41195 -0.005513 0.005577 0.002177
0.70526 5.85274 7.61274 0.028689 -0.004283 0.005966
1.99420 8.53867 7.61282 -0.029185 -0.002738 0.005313
3.34916 9.58093 0.48138 0.001834 0.011307 0.009412
4.74730 6.89341 0.48127 0.003274 0.020303 0.007343
6.35218 10.54280 2.69111 0.007070 -0.000003 0.006788
7.14244 7.85671 2.69119 0.000080 0.004615 0.015635
9.19121 6.22956 3.09022 -0.005199 -0.009853 -0.029427
9.70473 8.91461 3.09061 0.001790 -0.004012 -0.026365
6.00948 6.99851 4.92768 -0.000624 0.026447 0.007539
7.48782 9.68428 4.92768 0.003929 0.026315 0.004132
10.20739 9.85760 5.41191 0.008287 0.000836 0.012932
8.68896 7.17182 5.41173 -0.003410 0.000716 0.007688
6.10377 5.85287 7.61280 0.032802 -0.007879 0.006201
7.39275 8.53863 7.61267 -0.025587 -0.000386 0.005537
8.74782 9.58096 0.48129 0.001681 0.011509 0.009350
10.14595 6.89348 0.48121 0.001913 0.018765 0.007025
-----------------------------------------------------------------------------------
total drift: -0.096802 0.000491 -0.066896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1984.2012951938 eV
energy without entropy= 1984.2012951938 energy(sigma->0) = 1984.20129519
d Force = 0.1753511E-02[ 0.116E-02, 0.235E-02] d Energy =-0.4270409E+01 0.427E+01
d Force = 0.3067958E+02[ 0.307E+02, 0.307E+02] d Ewald = 0.3067958E+02 0.403E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 4.270409 1 .order -0.001754 -0.002346 -0.001161
(g-gl).g = 0.498E-02 g.g = 0.673E-02 gl.gl = 0.202E-01
g(Force) = 0.673E-02 g(Stress)= 0.000E+00 ortho = 0.364E-03
gamma = 0.24636
trial = 0.34385
opt step = 0.68053 (harmonic = 0.68053) maximal distance =0.00280281
next E = 1979.928565 (d E = -0.00232)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8704
total energy-change (2. order) : 0.5016578E-03 (-0.3508614E-01)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6956990 magnetization 0.0000003
free energy = -0.510903409988E+03 energy without entropy= -0.510903409988E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.7834885E-03 (-0.9162655E-03)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7003402 magnetization 0.0000015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
1.4342
free energy = -0.510904193476E+03 energy without entropy= -0.510904193476E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.1644779E-03 (-0.1932872E-03)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6983947 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
1.0081 1.8922
free energy = -0.510904357954E+03 energy without entropy= -0.510904357954E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11945
total energy-change (2. order) :-0.3283593E-04 (-0.4650882E-04)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6986397 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.3564 1.5032 0.7675
free energy = -0.510904390790E+03 energy without entropy= -0.510904390790E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11917
total energy-change (2. order) : 0.9188079E-07 (-0.5475710E-05)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6986495 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.0839 2.0839 0.9664 0.7453
free energy = -0.510904390698E+03 energy without entropy= -0.510904390698E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.5660695E-06 (-0.8761254E-06)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.6987066 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
2.3661 2.3661 1.1652 0.9561 0.6867
free energy = -0.510904391264E+03 energy without entropy= -0.510904391264E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11869
total energy-change (2. order) :-0.3449677E-06 (-0.1808614E-06)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6986715 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.5751 2.5751 1.5480 0.9900 0.8097 0.6716
free energy = -0.510904391609E+03 energy without entropy= -0.510904391609E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.1984445E-06 (-0.4129594E-07)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6986669 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
2.6060 2.4192 1.7337 0.9599 0.9599 0.7364 0.6876
free energy = -0.510904391808E+03 energy without entropy= -0.510904391808E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6631
total energy-change (2. order) :-0.3578316E-07 (-0.7933328E-08)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6986608 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
2.4945 2.4945 1.9563 1.2914 1.0221 0.9060 0.6890 0.6890
free energy = -0.510904391844E+03 energy without entropy= -0.510904391844E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5455
total energy-change (2. order) :-0.2798333E-07 (-0.1602785E-08)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6986547 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.8429 2.2612 2.2612 1.5865 1.0069 1.0069 0.7990 0.6841 0.6961
free energy = -0.510904391872E+03 energy without entropy= -0.510904391872E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5334
total energy-change (2. order) :-0.2143497E-07 (-0.6850530E-09)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6986516 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
2.8320 2.3815 2.0527 1.8840 1.0968 1.0968 1.0067 0.7164 0.7164 0.6573
free energy = -0.510904391893E+03 energy without entropy= -0.510904391893E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5315
total energy-change (2. order) :-0.2037268E-07 (-0.5189524E-09)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6986529 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
2.9540 2.3449 2.0745 2.0745 1.3279 0.9784 0.9784 0.8309 0.7372 0.6649
0.6528
free energy = -0.510904391913E+03 energy without entropy= -0.510904391913E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5364
total energy-change (2. order) :-0.1332955E-07 (-0.6770864E-09)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6986528 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
3.1778 2.4779 2.4779 1.7012 1.7012 1.0693 1.0693 0.9302 0.7287 0.7287
0.6659 0.5578
free energy = -0.510904391927E+03 energy without entropy= -0.510904391927E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5556
total energy-change (2. order) :-0.1948501E-07 (-0.8384061E-09)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6986530 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
3.7494 2.5362 2.5362 2.0550 1.8752 1.1534 1.1534 0.9438 0.9125 0.7171
0.7171 0.6709 0.4951
free energy = -0.510904391946E+03 energy without entropy= -0.510904391946E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5260
total energy-change (2. order) :-0.8119969E-08 (-0.6689937E-09)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6986530 magnetization 0.0000000
free energy = -0.510904391954E+03 energy without entropy= -0.510904391954E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9202 2-111.9218 3-111.8680 4-111.8649 5-111.9237
6-111.9253 7-111.8698 8-111.8657 9-111.9202 10-111.9218
11-111.8680 12-111.8649 13-111.9237 14-111.9253 15-111.8698
16-111.8657 17 -74.4512 18 -74.4521 19 -74.4547 20 -74.4535
21 -74.4512 22 -74.4521 23 -74.4547 24 -74.4535 25 -76.2058
26 -76.2107 27 -76.5954 28 -76.5986 29 -76.6440 30 -76.6407
31 -75.9798 32 -75.9797 33 -75.5427 34 -75.5416 35 -75.5370
36 -75.5371 37 -76.2181 38 -76.2084 39 -76.5954 40 -76.5993
41 -76.6415 42 -76.6452 43 -75.9951 44 -75.9903 45 -75.5415
46 -75.5426 47 -75.5368 48 -75.5363 49 -76.2058 50 -76.2107
51 -76.5954 52 -76.5986 53 -76.6440 54 -76.6407 55 -75.9798
56 -75.9797 57 -75.5427 58 -75.5416 59 -75.5370 60 -75.5371
61 -76.2181 62 -76.2084 63 -76.5954 64 -76.5993 65 -76.6415
66 -76.6452 67 -75.9951 68 -75.9903 69 -75.5415 70 -75.5426
71 -75.5368 72 -75.5363
E-fermi : -1.5238 XC(G=0): -4.5468 alpha+bet : -4.3546
Fermi energy: -1.5237838990
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -76.4236 1.00000
3 -76.4224 1.00000
4 -76.4221 1.00000
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327 1.0531 0.00000
328 1.0870 0.00000
329 1.2692 0.00000
330 1.2707 0.00000
331 1.3852 0.00000
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333 1.4016 0.00000
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344 1.9709 0.00000
345 1.9715 0.00000
346 2.0357 0.00000
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353 2.3929 0.00000
354 2.4585 0.00000
355 2.6197 0.00000
356 2.7715 0.00000
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358 2.7911 0.00000
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361 2.9567 0.00000
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367 3.2395 0.00000
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379 3.9795 0.00000
380 4.0251 0.00000
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382 4.1056 0.00000
383 4.1826 0.00000
384 4.2239 0.00000
385 4.2270 0.00000
386 4.3054 0.00000
387 4.3630 0.00000
388 4.4072 0.00000
389 4.4137 0.00000
390 4.4173 0.00000
391 4.5501 0.00000
392 4.6999 0.00000
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394 4.7074 0.00000
395 4.7255 0.00000
396 4.8362 0.00000
397 4.8811 0.00000
398 4.8903 0.00000
399 4.9637 0.00000
400 4.9642 0.00000
401 4.9678 0.00000
402 4.9764 0.00000
403 5.0619 0.00000
404 5.0649 0.00000
405 5.1817 0.00000
406 5.1879 0.00000
407 5.1888 0.00000
408 5.2563 0.00000
409 5.3298 0.00000
410 5.3444 0.00000
411 5.3465 0.00000
412 5.4382 0.00000
413 5.4785 0.00000
414 5.5107 0.00000
415 5.5117 0.00000
416 5.5727 0.00000
417 5.6680 0.00000
418 5.7287 0.00000
419 5.7297 0.00000
420 5.7518 0.00000
421 5.7851 0.00000
422 5.7951 0.00000
423 5.7952 0.00000
424 5.8535 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -76.4239 1.00000
2 -76.4236 1.00000
3 -76.4224 1.00000
4 -76.4221 1.00000
5 -76.4213 1.00000
6 -76.4210 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-22.736 0.038 0.012 0.004 0.013 7.101 -0.023 -0.007
0.038 -22.819 0.008 -0.016 0.008 -0.023 7.147 -0.004
0.012 0.008 -22.843 0.012 -0.002 -0.007 -0.004 7.162
0.004 -0.016 0.012 -22.820 0.034 -0.002 0.008 -0.008
0.013 0.008 -0.002 0.034 -22.729 -0.007 -0.005 0.000
7.101 -0.023 -0.007 -0.002 -0.007 4.298 0.007 0.003
-0.023 7.147 -0.004 0.008 -0.005 0.007 4.279 0.001
-0.007 -0.004 7.162 -0.008 0.000 0.003 0.001 4.274
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 278.414942 electrons x Angstroem
Tr[quadrupol] -14842.672591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2512.589777 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.29344
E6 (eV) : -7.4840
E8 (eV) : -5.8095
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257165.08922259447.83492************ -0.42454 1287.76868 0.66278
Hartree274272.98492276032.23238************ -0.25011 757.39432 0.84116
E(xc) -3136.80214 -3136.14237 -3138.86065 -0.00153 1.46145 -0.00036
Local ************************543021.88326 0.68748 -2020.67852 -1.53005
n-local 499.59170 493.91207 436.85120 -0.02887 8.00965 -0.03825
augment 2958.24121 2970.77541 2968.42088 0.00311 -1.00186 0.01564
Kinetic 9948.28804 9942.17326 9906.84738 0.07510 -35.55070 -0.12271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -9.36825 -8.53677 -4.47131 -0.00187 1.53873 -0.03901
-------------------------------------------------------------------------------------
Total -23.52097 -18.64147 -30.32748 0.05877 -1.05824 -0.21079
in kB -13.49980 -10.69922 -17.40638 0.03373 -0.60737 -0.12098
external pressure = -13.87 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.979E+02 -.319E+01 0.497E+03 0.112E+03 0.813E+01 -.501E+03 -.141E+02 -.485E+01 0.403E+01 0.813E-08 -.546E-06 0.147E-05
-.760E+02 -.120E+03 -.450E+03 0.875E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.195E+01 0.173E-05 0.232E-05 0.784E-05
0.761E+02 -.120E+03 -.450E+03 -.876E+02 0.136E+03 0.452E+03 0.115E+02 -.155E+02 -.197E+01 -.329E-05 0.728E-06 0.806E-05
0.245E+02 0.102E+03 -.831E+03 -.288E+02 -.116E+03 0.848E+03 0.430E+01 0.132E+02 -.179E+02 0.302E-05 -.225E-06 0.346E-05
-.243E+02 0.102E+03 -.830E+03 0.286E+02 -.115E+03 0.848E+03 -.430E+01 0.132E+02 -.179E+02 -.460E-05 0.179E-05 0.220E-05
0.111E+03 0.751E+02 -.157E+04 -.121E+03 -.855E+02 0.159E+04 0.107E+02 0.105E+02 -.110E+02 0.108E-04 -.427E-06 0.661E-05
-.111E+03 0.749E+02 -.157E+04 0.121E+03 -.854E+02 0.159E+04 -.106E+02 0.105E+02 -.111E+02 -.678E-05 0.366E-05 0.671E-05
0.125E+03 0.798E+02 0.155E+04 -.135E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.953E+01 0.257E-05 -.991E-06 -.121E-04
-.125E+03 0.794E+02 0.155E+04 0.136E+03 -.902E+02 -.156E+04 -.109E+02 0.108E+02 0.953E+01 -.279E-05 0.287E-06 -.124E-04
-----------------------------------------------------------------------------------------------
0.243E+00 -.571E+02 -.343E+01 0.654E-12 0.512E-12 0.409E-11 -.340E+00 0.571E+02 0.336E+01 -.385E-04 -.243E-04 0.215E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51790 2.41173 7.01113 0.009702 -0.016394 -0.008692
2.58016 5.09802 7.01163 -0.009129 -0.018878 -0.009131
10.66989 3.48220 1.02597 0.001031 0.011388 -0.014068
2.82605 0.79626 1.02554 -0.004484 0.012133 -0.002460
0.11913 2.41172 7.01097 0.029641 -0.017886 0.004552
7.97893 5.09801 7.01136 -0.030162 -0.016828 0.006672
5.27131 3.48223 1.02594 -0.007396 0.007815 -0.006937
8.22458 0.79629 1.02553 0.000257 0.010894 -0.014194
5.51790 7.78423 7.01113 0.009702 -0.016394 -0.008692
2.58016 10.47052 7.01163 -0.009129 -0.018878 -0.009131
10.66989 8.85470 1.02597 0.001031 0.011388 -0.014068
2.82605 6.16876 1.02554 -0.004484 0.012133 -0.002460
0.11913 7.78422 7.01097 0.029641 -0.017886 0.004552
7.97893 10.47051 7.01136 -0.030162 -0.016828 0.006672
5.27131 8.85473 1.02594 -0.007396 0.007815 -0.006937
8.22458 6.16879 1.02553 0.000257 0.010894 -0.014194
2.84776 2.89845 4.03920 -0.002267 -0.038938 0.036393
5.25050 0.21242 4.03960 -0.031537 -0.026538 0.052787
8.24679 2.89836 4.03975 -0.048311 -0.015877 -0.025611
10.64803 0.21217 4.04091 0.061727 0.009064 -0.069811
2.84776 8.27095 4.03920 -0.002267 -0.038938 0.036393
5.25050 5.58492 4.03960 -0.031537 -0.026538 0.052787
8.24679 8.27086 4.03975 -0.048311 -0.015877 -0.025611
10.64803 5.58467 4.04091 0.061727 0.009064 -0.069811
0.95437 5.16985 2.69106 -0.028522 0.010150 0.044887
1.74335 2.48376 2.69144 0.003636 0.006071 0.013863
3.79248 0.85600 3.08995 -0.007059 0.010487 -0.020941
4.30610 3.54105 3.09050 0.016520 0.016387 -0.028391
0.61085 1.62734 4.92793 -0.006447 0.008501 -0.003808
2.08934 4.31298 4.92814 0.009391 0.005541 -0.008465
4.80948 4.48471 5.41174 0.012108 0.016329 -0.014125
3.28981 1.79900 5.41148 -0.004651 0.013424 -0.011086
0.70604 0.48019 7.61353 0.013529 -0.003147 0.009257
1.99358 3.16622 7.61360 -0.025011 -0.008259 0.008448
3.34905 4.20887 0.48118 0.000501 0.005573 0.006316
4.74742 1.52144 0.48103 0.004891 0.013833 0.004119
6.35253 5.16989 2.69141 0.014527 -0.002792 -0.005048
7.14175 2.48376 2.69124 0.021149 0.012386 0.035444
9.19102 0.85625 3.08975 -0.005071 -0.003148 -0.020397
9.70490 3.54134 3.09029 0.001939 0.000700 -0.021950
6.00951 1.62735 4.92808 -0.007273 0.003217 -0.008616
7.48793 4.31300 4.92800 0.008020 0.010059 -0.009310
10.20813 4.48517 5.41108 -0.003739 -0.017236 0.036946
8.68844 1.79922 5.41107 0.003314 -0.001869 0.014524
6.10450 0.48032 7.61361 0.026325 -0.010451 0.009050
7.39209 3.16618 7.61345 -0.014375 -0.002415 0.008739
8.74773 4.20889 0.48109 -0.001618 0.006839 0.006740
10.14612 1.52152 0.48097 -0.001154 0.009862 0.004304
0.95437 10.54235 2.69106 -0.028522 0.010150 0.044887
1.74335 7.85626 2.69144 0.003636 0.006071 0.013863
3.79248 6.22850 3.08995 -0.007059 0.010487 -0.020941
4.30610 8.91355 3.09050 0.016520 0.016387 -0.028391
0.61085 6.99984 4.92793 -0.006447 0.008501 -0.003808
2.08934 9.68548 4.92814 0.009391 0.005541 -0.008465
4.80948 9.85721 5.41174 0.012108 0.016329 -0.014125
3.28981 7.17150 5.41148 -0.004651 0.013424 -0.011086
0.70604 5.85269 7.61353 0.013529 -0.003147 0.009257
1.99358 8.53872 7.61360 -0.025011 -0.008259 0.008448
3.34905 9.58137 0.48118 0.000501 0.005573 0.006316
4.74742 6.89394 0.48103 0.004891 0.013833 0.004119
6.35253 10.54239 2.69141 0.014527 -0.002792 -0.005048
7.14175 7.85626 2.69124 0.021149 0.012386 0.035444
9.19102 6.22875 3.08975 -0.005071 -0.003148 -0.020397
9.70490 8.91384 3.09029 0.001939 0.000700 -0.021950
6.00951 6.99985 4.92808 -0.007273 0.003217 -0.008616
7.48793 9.68550 4.92800 0.008020 0.010059 -0.009310
10.20813 9.85767 5.41108 -0.003739 -0.017236 0.036946
8.68844 7.17172 5.41107 0.003314 -0.001869 0.014524
6.10450 5.85282 7.61361 0.026325 -0.010451 0.009050
7.39209 8.53868 7.61345 -0.014375 -0.002415 0.008739
8.74773 9.58139 0.48109 -0.001618 0.006839 0.006740
10.14612 6.89402 0.48097 -0.001154 0.009862 0.004304
-----------------------------------------------------------------------------------
total drift: -0.097237 0.000663 -0.066515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1988.3919480225 eV
energy without entropy= 1988.3919480225 energy(sigma->0) = 1988.39194802
d Force = 0.5878239E-03[ 0.391E-04, 0.114E-02] d Energy =-0.4190653E+01 0.419E+01
d Force = 0.3002329E+02[ 0.300E+02, 0.300E+02] d Ewald = 0.3002329E+02 0.222E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 10 -------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8704
total energy-change (2. order) : 0.5913452E-03 (-0.3270519E-01)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6973723 magnetization 0.0000009
free energy = -0.510903800601E+03 energy without entropy= -0.510903800601E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.1055577E-02 (-0.1253030E-02)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.7014650 magnetization 0.0000010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
1.4162
free energy = -0.510904856178E+03 energy without entropy= -0.510904856178E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.2039656E-03 (-0.2391495E-03)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.6995994 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
0.9623 1.9017
free energy = -0.510905060143E+03 energy without entropy= -0.510905060143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12060
total energy-change (2. order) :-0.4351605E-04 (-0.6156612E-04)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.6998025 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.2671 1.4566 0.7724
free energy = -0.510905103659E+03 energy without entropy= -0.510905103659E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12042
total energy-change (2. order) : 0.1290755E-06 (-0.7337753E-05)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.6999378 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.0478 2.0478 1.0092 0.7477
free energy = -0.510905103530E+03 energy without entropy= -0.510905103530E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12104
total energy-change (2. order) :-0.7082272E-06 (-0.1160032E-05)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.7000317 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
2.3110 2.3110 1.2387 0.9245 0.6926
free energy = -0.510905104238E+03 energy without entropy= -0.510905104238E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11975
total energy-change (2. order) :-0.2901652E-06 (-0.2333547E-06)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.6999913 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.5683 2.5683 1.5093 1.0005 0.7759 0.6668
free energy = -0.510905104529E+03 energy without entropy= -0.510905104529E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11298
total energy-change (2. order) :-0.1595763E-06 (-0.4120847E-07)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.6999781 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
2.5165 2.5165 1.6497 0.9838 0.9838 0.6955 0.6955
free energy = -0.510905104688E+03 energy without entropy= -0.510905104688E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8095
total energy-change (2. order) :-0.6296614E-07 (-0.9109149E-08)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.6999738 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
2.4569 2.4569 1.9873 1.4277 0.9995 0.8784 0.6722 0.6722
free energy = -0.510905104751E+03 energy without entropy= -0.510905104751E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5441
total energy-change (2. order) :-0.6119080E-07 (-0.1495832E-08)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.6999711 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
2.9319 2.3243 2.3243 1.5865 1.0195 1.0195 0.8009 0.6724 0.6724
free energy = -0.510905104812E+03 energy without entropy= -0.510905104812E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5300
total energy-change (2. order) :-0.6073969E-07 (-0.7229611E-09)
number of electron 640.0000028 magnetization -0.0000000
augmentation part 157.6999682 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
2.8979 2.2895 2.2895 1.7201 1.2117 0.9671 0.9671 0.7350 0.7043 0.6596
free energy = -0.510905104873E+03 energy without entropy= -0.510905104873E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5369
total energy-change (2. order) :-0.2839079E-07 (-0.5796270E-09)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6999705 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
2.9745 2.4982 2.1232 2.1232 1.4947 0.9488 0.9488 0.9478 0.6956 0.6805
0.6610
free energy = -0.510905104901E+03 energy without entropy= -0.510905104901E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) :-0.4169124E-07 (-0.7989554E-09)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6999696 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
3.8263 2.6662 2.4865 2.0678 1.6540 1.0514 1.0514 0.9134 0.7331 0.7331
0.6649 0.5996
free energy = -0.510905104943E+03 energy without entropy= -0.510905104943E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5525
total energy-change (2. order) :-0.1597800E-07 (-0.8427298E-09)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6999711 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
5.1029 2.5828 2.5828 2.0466 1.8502 1.3362 1.0237 1.0237 0.8675 0.7113
0.7113 0.6666 0.5585
free energy = -0.510905104959E+03 energy without entropy= -0.510905104959E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5098
total energy-change (2. order) :-0.1440640E-08 (-0.6394240E-09)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6999711 magnetization 0.0000000
free energy = -0.510905104961E+03 energy without entropy= -0.510905104961E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9199 2-111.9207 3-111.8675 4-111.8659 5-111.9185
6-111.9194 7-111.8677 8-111.8651 9-111.9199 10-111.9207
11-111.8675 12-111.8659 13-111.9185 14-111.9194 15-111.8677
16-111.8651 17 -74.4523 18 -74.4531 19 -74.4507 20 -74.4508
21 -74.4523 22 -74.4531 23 -74.4507 24 -74.4508 25 -76.2146
26 -76.2100 27 -76.5928 28 -76.5946 29 -76.6394 30 -76.6388
31 -75.9880 32 -75.9869 33 -75.5440 34 -75.5444 35 -75.5388
36 -75.5387 37 -76.2118 38 -76.2112 39 -76.5906 40 -76.5927
41 -76.6399 42 -76.6388 43 -75.9825 44 -75.9822 45 -75.5441
46 -75.5443 47 -75.5382 48 -75.5381 49 -76.2146 50 -76.2100
51 -76.5928 52 -76.5946 53 -76.6394 54 -76.6388 55 -75.9880
56 -75.9869 57 -75.5440 58 -75.5444 59 -75.5388 60 -75.5387
61 -76.2118 62 -76.2112 63 -76.5906 64 -76.5927 65 -76.6399
66 -76.6388 67 -75.9825 68 -75.9822 69 -75.5441 70 -75.5443
71 -75.5382 72 -75.5381
E-fermi : -1.5247 XC(G=0): -4.5467 alpha+bet : -4.3546
Fermi energy: -1.5246901130
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.4223 1.00000
2 -76.4219 1.00000
3 -76.4212 1.00000
4 -76.4208 1.00000
5 -76.4203 1.00000
6 -76.4198 1.00000
7 -76.4196 1.00000
8 -76.4190 1.00000
9 -40.7768 1.00000
10 -40.7765 1.00000
11 -40.7731 1.00000
12 -40.7725 1.00000
13 -40.7683 1.00000
14 -40.7679 1.00000
15 -40.7670 1.00000
16 -40.7638 1.00000
17 -40.7574 1.00000
18 -40.7549 1.00000
19 -40.7489 1.00000
20 -40.7487 1.00000
21 -40.7446 1.00000
22 -40.7433 1.00000
23 -40.7428 1.00000
24 -40.7352 1.00000
25 -40.7010 1.00000
26 -40.6987 1.00000
27 -40.6947 1.00000
28 -40.6941 1.00000
29 -40.6909 1.00000
30 -40.6905 1.00000
31 -40.6892 1.00000
32 -40.6850 1.00000
33 -24.0601 1.00000
34 -24.0402 1.00000
35 -24.0370 1.00000
36 -24.0370 1.00000
37 -24.0367 1.00000
38 -24.0296 1.00000
39 -24.0294 1.00000
40 -24.0292 1.00000
41 -24.0105 1.00000
42 -23.9888 1.00000
43 -23.9849 1.00000
44 -23.9838 1.00000
45 -23.9832 1.00000
46 -23.9767 1.00000
47 -23.9755 1.00000
48 -23.9748 1.00000
49 -23.9227 1.00000
50 -23.9187 1.00000
51 -23.8637 1.00000
52 -23.8570 1.00000
53 -23.8500 1.00000
54 -23.8497 1.00000
55 -23.8470 1.00000
56 -23.8467 1.00000
57 -23.8313 1.00000
58 -23.8278 1.00000
59 -23.8201 1.00000
60 -23.8161 1.00000
61 -23.8160 1.00000
62 -23.8153 1.00000
63 -23.8135 1.00000
64 -23.8129 1.00000
65 -23.7978 1.00000
66 -23.7973 1.00000
67 -23.7923 1.00000
68 -23.7917 1.00000
69 -23.7808 1.00000
70 -23.7781 1.00000
71 -23.7756 1.00000
72 -23.7689 1.00000
73 -23.7674 1.00000
74 -23.7624 1.00000
75 -23.7613 1.00000
76 -23.7599 1.00000
77 -23.7590 1.00000
78 -23.7586 1.00000
79 -23.7574 1.00000
80 -23.7566 1.00000
81 -23.7554 1.00000
82 -23.7547 1.00000
83 -23.7547 1.00000
84 -23.7534 1.00000
85 -23.7286 1.00000
86 -23.7214 1.00000
87 -23.7212 1.00000
88 -23.7176 1.00000
89 -23.7161 1.00000
90 -23.7160 1.00000
91 -23.7139 1.00000
92 -23.7125 1.00000
93 -23.7075 1.00000
94 -23.7065 1.00000
95 -23.6796 1.00000
96 -23.6790 1.00000
97 -23.6661 1.00000
98 -23.6646 1.00000
99 -23.6505 1.00000
100 -23.6499 1.00000
101 -23.6483 1.00000
102 -23.6477 1.00000
103 -23.6434 1.00000
104 -23.6305 1.00000
105 -23.6277 1.00000
106 -23.6108 1.00000
107 -23.6092 1.00000
108 -23.6074 1.00000
109 -23.6072 1.00000
110 -23.6053 1.00000
111 -23.5864 1.00000
112 -23.5627 1.00000
113 -20.3336 1.00000
114 -19.9758 1.00000
115 -19.7838 1.00000
116 -19.7830 1.00000
117 -19.7612 1.00000
118 -19.6778 1.00000
119 -19.6768 1.00000
120 -19.5546 1.00000
121 -19.3479 1.00000
122 -19.3474 1.00000
123 -19.3109 1.00000
124 -19.3094 1.00000
125 -19.2836 1.00000
126 -19.2578 1.00000
127 -19.2080 1.00000
128 -19.0769 1.00000
129 -18.9337 1.00000
130 -18.9206 1.00000
131 -18.9096 1.00000
132 -18.9092 1.00000
133 -18.8990 1.00000
134 -18.7548 1.00000
135 -18.7494 1.00000
136 -18.7378 1.00000
137 -18.7367 1.00000
138 -18.6539 1.00000
139 -18.6001 1.00000
140 -18.5890 1.00000
141 -18.4302 1.00000
142 -18.4292 1.00000
143 -18.4261 1.00000
144 -18.4248 1.00000
145 -18.3662 1.00000
146 -18.3539 1.00000
147 -18.2853 1.00000
148 -18.2712 1.00000
149 -18.2220 1.00000
150 -18.2211 1.00000
151 -18.2070 1.00000
152 -18.2054 1.00000
153 -18.1190 1.00000
154 -18.1181 1.00000
155 -18.1100 1.00000
156 -18.1093 1.00000
157 -17.5659 1.00000
158 -17.5419 1.00000
159 -17.5413 1.00000
160 -17.5351 1.00000
161 -11.8319 1.00000
162 -11.7275 1.00000
163 -11.5680 1.00000
164 -11.5413 1.00000
165 -11.0171 1.00000
166 -11.0159 1.00000
167 -10.9659 1.00000
168 -10.9653 1.00000
169 -10.8666 1.00000
170 -10.8646 1.00000
171 -10.8190 1.00000
172 -10.8182 1.00000
173 -10.1677 1.00000
174 -10.0967 1.00000
175 -10.0290 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 278.573698 electrons x Angstroem
Tr[quadrupol] -14843.279056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2515.456012 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.29346
E6 (eV) : -7.4840
E8 (eV) : -5.8095
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257132.67851259422.98874************ -1.18529 1286.58758 1.62517
Hartree274243.43999276008.41220************ -0.62988 756.74971 1.23878
E(xc) -3136.83084 -3136.16869 -3138.87869 -0.00263 1.45887 0.00108
Local ************************542957.26560 1.80794 -2018.84913 -2.85220
n-local 499.69043 493.94938 436.99633 -0.03850 8.04933 -0.02066
augment 2958.25297 2970.82202 2968.47592 0.00126 -1.00776 0.01366
Kinetic 9948.66464 9942.26989 9906.71988 0.10047 -35.60559 -0.11937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -9.76086 -9.03113 -4.88192 -0.00214 1.37598 -0.03929
-------------------------------------------------------------------------------------
Total -23.65407 -19.05696 -30.72944 0.05124 -1.24101 -0.15282
in kB -13.57619 -10.93769 -17.63708 0.02941 -0.71228 -0.08771
external pressure = -14.05 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.111E+03 0.749E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 0.101E-04 0.635E-06 0.114E-05
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0.755E+02 -.120E+03 -.450E+03 -.870E+02 0.135E+03 0.452E+03 0.114E+02 -.155E+02 -.192E+01 0.309E-06 0.739E-06 0.910E-05
0.248E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.431E+01 0.132E+02 -.179E+02 0.261E-05 0.951E-06 0.281E-05
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0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.330E-05 -.128E-05 0.118E-05
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0.151E+03 0.202E+02 0.786E+03 -.168E+03 -.251E+02 -.803E+03 0.168E+02 0.485E+01 0.167E+02 0.207E-05 -.129E-05 0.799E-05
0.977E+02 -.280E+01 0.497E+03 -.112E+03 0.774E+01 -.501E+03 0.140E+02 -.485E+01 0.403E+01 0.399E-05 -.159E-05 0.805E-05
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0.755E+02 -.120E+03 -.450E+03 -.870E+02 0.135E+03 0.452E+03 0.114E+02 -.155E+02 -.193E+01 -.638E-06 0.220E-05 0.105E-04
0.247E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.432E+01 0.132E+02 -.179E+02 0.339E-05 0.489E-05 -.324E-05
-.246E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 -.157E-05 0.229E-05 -.113E-05
0.111E+03 0.749E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 0.101E-04 0.609E-06 0.116E-05
-.111E+03 0.750E+02 -.157E+04 0.122E+03 -.854E+02 0.159E+04 -.107E+02 0.105E+02 -.111E+02 -.868E-05 0.626E-05 0.221E-05
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.769E-05 -.938E-06 -.317E-05
-.125E+03 0.795E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 -.590E-05 0.142E-05 -.273E-05
-----------------------------------------------------------------------------------------------
0.221E+00 -.572E+02 -.330E+01 0.881E-12 0.122E-11 -.182E-11 -.319E+00 0.572E+02 0.323E+01 -.308E-04 -.635E-04 0.396E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51874 2.41109 7.01128 0.001889 -0.018371 -0.010711
2.57927 5.09728 7.01183 0.000362 -0.017738 -0.011142
10.66939 3.48244 1.02549 0.000841 0.015679 0.004130
2.82631 0.79655 1.02517 -0.004365 0.014996 0.001499
0.12028 2.41100 7.01127 -0.006283 -0.016093 -0.014985
7.97773 5.09727 7.01177 0.008190 -0.016461 -0.015895
5.27069 3.48238 1.02552 0.004702 0.017236 0.001361
8.22491 0.79657 1.02502 -0.003540 0.015525 0.006298
5.51874 7.78359 7.01128 0.001889 -0.018371 -0.010711
2.57927 10.46978 7.01183 0.000362 -0.017738 -0.011142
10.66939 8.85494 1.02549 0.000841 0.015679 0.004130
2.82631 6.16905 1.02517 -0.004365 0.014996 0.001499
0.12028 7.78350 7.01127 -0.006283 -0.016093 -0.014985
7.97773 10.46977 7.01177 0.008190 -0.016461 -0.015895
5.27069 8.85488 1.02552 0.004702 0.017236 0.001361
8.22491 6.16907 1.02502 -0.003540 0.015525 0.006298
2.84767 2.89790 4.03961 -0.008045 0.007993 0.000304
5.25022 0.21203 4.04025 0.005699 0.005710 -0.011090
8.24602 2.89819 4.03931 0.021390 -0.009781 0.020125
10.64908 0.21230 4.03991 -0.032248 -0.007932 0.019897
2.84767 8.27040 4.03961 -0.008045 0.007993 0.000304
5.25022 5.58453 4.04025 0.005699 0.005710 -0.011090
8.24602 8.27069 4.03931 0.021390 -0.009781 0.020125
10.64908 5.58480 4.03991 -0.032248 -0.007932 0.019897
0.95425 5.16970 2.69188 0.011204 -0.001188 -0.002165
1.74305 2.48361 2.69187 0.004813 0.004329 0.013916
3.79223 0.85556 3.08920 0.001499 0.007272 -0.007405
4.30639 3.54066 3.08973 -0.000754 0.011282 -0.008768
0.61065 1.62828 4.92805 -0.004563 -0.004024 -0.013547
2.08950 4.31404 4.92819 0.012446 -0.011098 -0.020267
4.81012 4.48488 5.41122 0.002765 -0.002884 0.011707
3.28939 1.79914 5.41093 0.003109 -0.005275 0.011398
0.70684 0.48009 7.61426 0.010341 -0.008730 0.012609
1.99266 3.16610 7.61430 -0.007715 -0.007236 0.012025
3.34898 4.20928 0.48118 -0.004320 0.004690 0.002353
4.74760 1.52207 0.48095 -0.000198 0.004267 0.000376
6.35305 5.16956 2.69151 -0.006552 0.004231 0.017791
7.14170 2.48371 2.69198 -0.004575 0.001526 0.003345
9.19080 0.85564 3.08903 0.000948 0.012280 -0.006567
9.70506 3.54082 3.08963 -0.001980 0.013045 -0.008632
6.00938 1.62833 4.92819 -0.008750 -0.009865 -0.017803
7.48816 4.31403 4.92803 0.007881 -0.005725 -0.016756
10.20856 4.48488 5.41125 0.006608 0.004431 -0.000064
8.68814 1.79911 5.41090 -0.001365 0.002986 0.000081
6.10552 0.48007 7.61433 0.005430 -0.005525 0.012496
7.39136 3.16616 7.61416 -0.012415 -0.010187 0.012027
8.74764 4.20931 0.48109 -0.004055 0.004702 0.001963
10.14621 1.52209 0.48089 0.001606 0.005933 0.000098
0.95425 10.54220 2.69188 0.011204 -0.001188 -0.002165
1.74305 7.85611 2.69187 0.004813 0.004329 0.013916
3.79223 6.22806 3.08920 0.001499 0.007272 -0.007405
4.30639 8.91316 3.08973 -0.000754 0.011282 -0.008768
0.61065 7.00078 4.92805 -0.004563 -0.004024 -0.013547
2.08950 9.68654 4.92819 0.012446 -0.011098 -0.020267
4.81012 9.85738 5.41122 0.002765 -0.002884 0.011707
3.28939 7.17164 5.41093 0.003109 -0.005275 0.011398
0.70684 5.85259 7.61426 0.010341 -0.008730 0.012609
1.99266 8.53860 7.61430 -0.007715 -0.007236 0.012025
3.34898 9.58178 0.48118 -0.004320 0.004690 0.002353
4.74760 6.89457 0.48095 -0.000198 0.004267 0.000376
6.35305 10.54206 2.69151 -0.006552 0.004231 0.017791
7.14170 7.85621 2.69198 -0.004575 0.001526 0.003345
9.19080 6.22814 3.08903 0.000948 0.012280 -0.006567
9.70506 8.91332 3.08963 -0.001980 0.013045 -0.008632
6.00938 7.00083 4.92819 -0.008750 -0.009865 -0.017803
7.48816 9.68653 4.92803 0.007881 -0.005725 -0.016756
10.20856 9.85738 5.41125 0.006608 0.004431 -0.000064
8.68814 7.17161 5.41090 -0.001365 0.002986 0.000081
6.10552 5.85257 7.61433 0.005430 -0.005525 0.012496
7.39136 8.53866 7.61416 -0.012415 -0.010187 0.012027
8.74764 9.58181 0.48109 -0.004055 0.004702 0.001963
10.14621 6.89459 0.48089 0.001606 0.005933 0.000098
-----------------------------------------------------------------------------------
total drift: -0.098656 0.000868 -0.065900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1991.2574427474 eV
energy without entropy= 1991.2574427474 energy(sigma->0) = 1991.25744275
d Force = 0.7371161E-03[-0.671E-04, 0.154E-02] d Energy =-0.2865495E+01 0.287E+01
d Force = 0.2329776E+02[ 0.233E+02, 0.233E+02] d Ewald = 0.2329776E+02-0.209E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 2.865495 1 .order -0.000737 -0.001541 0.000067
(g-gl).g = 0.375E-02 g.g = 0.368E-02 gl.gl = 0.673E-02
g(Force) = 0.368E-02 g(Stress)= 0.000E+00 ortho = 0.116E-03
gamma = 0.55646
trial = 0.41119
opt step = 0.39403 (harmonic = 0.39403) maximal distance =0.00110622
next E = 1988.391210 (d E = -0.00074)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 11 -------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9912
total energy-change (2. order) : 0.2469053E-05 (-0.5694989E-04)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.7000024 magnetization 0.0000000
free energy = -0.510905102490E+03 energy without entropy= -0.510905102490E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.1783192E-05 (-0.2177109E-05)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6998651 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
1.4199
free energy = -0.510905104273E+03 energy without entropy= -0.510905104273E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.1084554E-06 (-0.4108364E-06)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6999315 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
0.9644 1.9014
free energy = -0.510905104382E+03 energy without entropy= -0.510905104382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.4081812E-07 (-0.1061885E-06)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6999222 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.2742 1.4595 0.7685
free energy = -0.510905104422E+03 energy without entropy= -0.510905104422E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.2043089E-07 (-0.1236532E-07)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6999159 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.0499 2.0499 1.0219 0.7466
free energy = -0.510905104443E+03 energy without entropy= -0.510905104443E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5898
total energy-change (2. order) :-0.5675247E-08 (-0.1988039E-08)
number of electron 640.0000028 magnetization 0.0000000
augmentation part 157.6999159 magnetization 0.0000000
free energy = -0.510905104449E+03 energy without entropy= -0.510905104449E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9199 2-111.9207 3-111.8675 4-111.8659 5-111.9187
6-111.9196 7-111.8678 8-111.8651 9-111.9199 10-111.9207
11-111.8675 12-111.8659 13-111.9187 14-111.9196 15-111.8678
16-111.8651 17 -74.4523 18 -74.4530 19 -74.4509 20 -74.4510
21 -74.4523 22 -74.4530 23 -74.4509 24 -74.4510 25 -76.2143
26 -76.2101 27 -76.5929 28 -76.5947 29 -76.6396 30 -76.6389
31 -75.9877 32 -75.9866 33 -75.5439 34 -75.5442 35 -75.5388
36 -75.5386 37 -76.2121 38 -76.2111 39 -76.5907 40 -76.5929
41 -76.6400 42 -76.6390 43 -75.9830 44 -75.9825 45 -75.5440
46 -75.5442 47 -75.5382 48 -75.5380 49 -76.2143 50 -76.2101
51 -76.5929 52 -76.5947 53 -76.6396 54 -76.6389 55 -75.9877
56 -75.9866 57 -75.5439 58 -75.5442 59 -75.5388 60 -75.5386
61 -76.2121 62 -76.2111 63 -76.5907 64 -76.5929 65 -76.6400
66 -76.6390 67 -75.9830 68 -75.9825 69 -75.5440 70 -75.5442
71 -75.5382 72 -75.5380
E-fermi : -1.5264 XC(G=0): -4.5467 alpha+bet : -4.3546
Fermi energy: -1.5264334846
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.4223 1.00000
2 -76.4219 1.00000
3 -76.4212 1.00000
4 -76.4208 1.00000
5 -76.4204 1.00000
6 -76.4199 1.00000
7 -76.4197 1.00000
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0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 278.567055 electrons x Angstroem
Tr[quadrupol] -14843.253824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2515.336050 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.29347
E6 (eV) : -7.4840
E8 (eV) : -5.8095
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257134.03144259424.02516************ -1.15351 1286.63701 1.58506
Hartree274244.67160276009.40436************ -0.61403 756.77655 1.22220
E(xc) -3136.82964 -3136.16759 -3138.87793 -0.00258 1.45898 0.00102
Local ************************542959.96132 1.76115 -2018.92550 -2.79709
n-local 499.68617 493.94781 436.99030 -0.03810 8.04763 -0.02139
augment 2958.25237 2970.81994 2968.47358 0.00134 -1.00747 0.01374
Kinetic 9948.64894 9942.26580 9906.72505 0.09941 -35.60327 -0.11950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -9.74605 -9.01247 -4.86642 -0.00213 1.38214 -0.03927
-------------------------------------------------------------------------------------
Total -23.65032 -19.04186 -30.71456 0.05156 -1.23394 -0.15523
in kB -13.57404 -10.92903 -17.62855 0.02959 -0.70822 -0.08909
external pressure = -14.04 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.243E+03 -.103E+03 -.330E+04 -.256E+03 0.109E+03 0.331E+04 0.131E+02 -.608E+01 -.462E+01 0.504E-04 -.321E-04 0.244E-04
-.243E+03 -.103E+03 -.330E+04 0.257E+03 0.109E+03 0.331E+04 -.131E+02 -.608E+01 -.461E+01 -.579E-04 -.431E-04 0.247E-04
-.265E+03 -.505E+02 0.335E+04 0.278E+03 0.562E+02 -.335E+04 -.131E+02 -.560E+01 0.559E+01 -.187E-04 0.170E-04 0.474E-04
0.265E+03 -.505E+02 0.335E+04 -.278E+03 0.562E+02 -.335E+04 0.132E+02 -.560E+01 0.557E+01 -.373E-04 -.253E-05 0.777E-04
0.243E+03 -.103E+03 -.330E+04 -.257E+03 0.109E+03 0.331E+04 0.131E+02 -.608E+01 -.462E+01 0.117E-03 -.677E-04 0.657E-04
-.244E+03 -.103E+03 -.330E+04 0.257E+03 0.109E+03 0.331E+04 -.131E+02 -.608E+01 -.461E+01 -.119E-03 -.573E-04 0.679E-04
-.265E+03 -.505E+02 0.335E+04 0.278E+03 0.562E+02 -.335E+04 -.131E+02 -.560E+01 0.559E+01 -.145E-04 -.136E-04 0.542E-04
0.265E+03 -.506E+02 0.335E+04 -.278E+03 0.562E+02 -.335E+04 0.132E+02 -.560E+01 0.557E+01 0.335E-04 0.165E-04 0.239E-04
0.243E+03 -.103E+03 -.330E+04 -.256E+03 0.109E+03 0.331E+04 0.131E+02 -.608E+01 -.462E+01 0.505E-04 -.321E-04 0.244E-04
-.243E+03 -.103E+03 -.330E+04 0.257E+03 0.109E+03 0.331E+04 -.131E+02 -.608E+01 -.461E+01 -.579E-04 -.429E-04 0.249E-04
-.265E+03 -.505E+02 0.335E+04 0.278E+03 0.562E+02 -.335E+04 -.131E+02 -.560E+01 0.559E+01 -.186E-04 0.170E-04 0.473E-04
0.265E+03 -.505E+02 0.335E+04 -.278E+03 0.562E+02 -.335E+04 0.132E+02 -.560E+01 0.557E+01 -.372E-04 -.231E-05 0.778E-04
0.243E+03 -.103E+03 -.330E+04 -.257E+03 0.109E+03 0.331E+04 0.131E+02 -.608E+01 -.462E+01 0.116E-03 -.674E-04 0.654E-04
-.244E+03 -.103E+03 -.330E+04 0.257E+03 0.109E+03 0.331E+04 -.131E+02 -.608E+01 -.461E+01 -.118E-03 -.573E-04 0.676E-04
-.265E+03 -.505E+02 0.335E+04 0.278E+03 0.562E+02 -.335E+04 -.131E+02 -.560E+01 0.559E+01 -.146E-04 -.136E-04 0.541E-04
0.265E+03 -.506E+02 0.335E+04 -.278E+03 0.562E+02 -.335E+04 0.132E+02 -.560E+01 0.557E+01 0.336E-04 0.163E-04 0.239E-04
0.495E+02 -.764E+01 -.252E+02 -.496E+02 0.771E+01 0.251E+02 0.214E+00 -.149E+00 0.101E+00 -.629E-05 0.540E-04 -.101E-03
-.491E+02 -.747E+01 -.263E+02 0.493E+02 0.754E+01 0.261E+02 -.218E+00 -.147E+00 0.107E+00 0.715E-05 0.338E-04 -.901E-04
0.493E+02 -.750E+01 -.251E+02 -.494E+02 0.756E+01 0.250E+02 0.210E+00 -.147E+00 0.974E-01 0.500E-04 0.386E-04 -.983E-04
-.489E+02 -.737E+01 -.262E+02 0.490E+02 0.744E+01 0.261E+02 -.214E+00 -.146E+00 0.101E+00 -.438E-04 0.215E-04 -.852E-04
0.495E+02 -.764E+01 -.252E+02 -.496E+02 0.771E+01 0.251E+02 0.214E+00 -.149E+00 0.101E+00 -.626E-05 0.540E-04 -.102E-03
-.491E+02 -.747E+01 -.263E+02 0.493E+02 0.754E+01 0.261E+02 -.218E+00 -.147E+00 0.107E+00 0.703E-05 0.338E-04 -.902E-04
0.493E+02 -.750E+01 -.251E+02 -.494E+02 0.756E+01 0.250E+02 0.210E+00 -.147E+00 0.974E-01 0.499E-04 0.388E-04 -.983E-04
-.489E+02 -.737E+01 -.262E+02 0.490E+02 0.744E+01 0.261E+02 -.214E+00 -.146E+00 0.101E+00 -.435E-04 0.214E-04 -.853E-04
-.152E+03 0.202E+02 0.786E+03 0.168E+03 -.251E+02 -.803E+03 -.168E+02 0.486E+01 0.167E+02 0.939E-05 -.117E-04 -.244E-04
0.151E+03 0.201E+02 0.786E+03 -.168E+03 -.249E+02 -.803E+03 0.168E+02 0.484E+01 0.167E+02 -.207E-04 -.214E-05 -.334E-05
0.976E+02 -.280E+01 0.497E+03 -.112E+03 0.774E+01 -.501E+03 0.140E+02 -.485E+01 0.405E+01 -.195E-04 -.815E-05 -.167E-04
-.977E+02 -.316E+01 0.497E+03 0.112E+03 0.809E+01 -.501E+03 -.141E+02 -.484E+01 0.400E+01 0.330E-05 -.376E-05 -.210E-04
-.757E+02 -.120E+03 -.450E+03 0.872E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.191E+01 0.129E-04 0.245E-04 -.208E-04
0.756E+02 -.120E+03 -.450E+03 -.870E+02 0.135E+03 0.452E+03 0.114E+02 -.155E+02 -.192E+01 0.114E-04 0.151E-04 -.241E-04
0.247E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.431E+01 0.132E+02 -.179E+02 0.535E-05 0.184E-05 -.243E-04
-.246E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 -.498E-05 0.227E-05 -.286E-04
0.111E+03 0.749E+02 -.157E+04 -.122E+03 -.854E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 0.335E-04 0.112E-04 0.490E-04
-.111E+03 0.749E+02 -.157E+04 0.122E+03 -.854E+02 0.159E+04 -.107E+02 0.105E+02 -.111E+02 -.264E-04 0.618E-06 0.278E-04
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 -.644E-05 0.117E-04 0.337E-04
-.125E+03 0.795E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 0.355E-05 0.225E-04 0.212E-04
-.152E+03 0.201E+02 0.786E+03 0.168E+03 -.249E+02 -.803E+03 -.168E+02 0.485E+01 0.167E+02 0.112E-04 0.122E-06 0.658E-06
0.151E+03 0.202E+02 0.786E+03 -.168E+03 -.251E+02 -.803E+03 0.168E+02 0.485E+01 0.167E+02 0.399E-05 -.770E-05 -.117E-04
0.977E+02 -.281E+01 0.497E+03 -.112E+03 0.775E+01 -.501E+03 0.140E+02 -.485E+01 0.403E+01 0.927E-05 -.679E-05 -.503E-04
-.977E+02 -.312E+01 0.497E+03 0.112E+03 0.805E+01 -.501E+03 -.141E+02 -.484E+01 0.398E+01 0.887E-06 -.153E-04 -.443E-04
-.757E+02 -.119E+03 -.450E+03 0.872E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.190E+01 -.947E-05 0.130E-04 -.153E-04
0.755E+02 -.120E+03 -.450E+03 -.870E+02 0.135E+03 0.452E+03 0.114E+02 -.155E+02 -.193E+01 -.937E-05 0.166E-04 -.154E-04
0.247E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.432E+01 0.132E+02 -.179E+02 0.143E-04 0.101E-04 -.354E-04
-.246E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 -.107E-04 0.105E-04 -.353E-04
0.111E+03 0.749E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 0.293E-04 -.396E-05 0.295E-04
-.111E+03 0.750E+02 -.157E+04 0.122E+03 -.854E+02 0.159E+04 -.107E+02 0.105E+02 -.111E+02 -.308E-04 0.122E-04 0.466E-04
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.127E-04 0.142E-04 0.204E-04
-.125E+03 0.795E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 -.457E-05 0.186E-04 0.286E-04
-.152E+03 0.202E+02 0.786E+03 0.168E+03 -.251E+02 -.803E+03 -.168E+02 0.486E+01 0.167E+02 0.934E-05 -.117E-04 -.244E-04
0.151E+03 0.201E+02 0.786E+03 -.168E+03 -.249E+02 -.803E+03 0.168E+02 0.484E+01 0.167E+02 -.207E-04 -.219E-05 -.340E-05
0.976E+02 -.280E+01 0.497E+03 -.112E+03 0.774E+01 -.501E+03 0.140E+02 -.485E+01 0.405E+01 -.195E-04 -.810E-05 -.167E-04
-.977E+02 -.316E+01 0.497E+03 0.112E+03 0.809E+01 -.501E+03 -.141E+02 -.484E+01 0.400E+01 0.333E-05 -.372E-05 -.210E-04
-.757E+02 -.120E+03 -.450E+03 0.872E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.191E+01 0.130E-04 0.246E-04 -.209E-04
0.756E+02 -.120E+03 -.450E+03 -.870E+02 0.135E+03 0.452E+03 0.114E+02 -.155E+02 -.192E+01 0.115E-04 0.150E-04 -.241E-04
0.247E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.431E+01 0.132E+02 -.179E+02 0.538E-05 0.183E-05 -.243E-04
-.246E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 -.496E-05 0.229E-05 -.286E-04
0.111E+03 0.749E+02 -.157E+04 -.122E+03 -.854E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 0.335E-04 0.113E-04 0.490E-04
-.111E+03 0.749E+02 -.157E+04 0.122E+03 -.854E+02 0.159E+04 -.107E+02 0.105E+02 -.111E+02 -.263E-04 0.756E-06 0.278E-04
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 -.644E-05 0.118E-04 0.337E-04
-.125E+03 0.795E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 0.347E-05 0.225E-04 0.212E-04
-.152E+03 0.201E+02 0.786E+03 0.168E+03 -.249E+02 -.803E+03 -.168E+02 0.485E+01 0.167E+02 0.113E-04 0.153E-06 0.678E-06
0.151E+03 0.202E+02 0.786E+03 -.168E+03 -.251E+02 -.803E+03 0.168E+02 0.485E+01 0.167E+02 0.396E-05 -.758E-05 -.116E-04
0.977E+02 -.281E+01 0.497E+03 -.112E+03 0.775E+01 -.501E+03 0.140E+02 -.485E+01 0.403E+01 0.935E-05 -.685E-05 -.504E-04
-.977E+02 -.312E+01 0.497E+03 0.112E+03 0.805E+01 -.501E+03 -.141E+02 -.484E+01 0.398E+01 0.850E-06 -.153E-04 -.443E-04
-.757E+02 -.119E+03 -.450E+03 0.872E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.190E+01 -.945E-05 0.130E-04 -.153E-04
0.755E+02 -.120E+03 -.450E+03 -.870E+02 0.135E+03 0.452E+03 0.114E+02 -.155E+02 -.193E+01 -.935E-05 0.167E-04 -.154E-04
0.247E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.432E+01 0.132E+02 -.179E+02 0.143E-04 0.101E-04 -.353E-04
-.246E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 -.107E-04 0.106E-04 -.353E-04
0.111E+03 0.749E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 0.293E-04 -.410E-05 0.295E-04
-.111E+03 0.750E+02 -.157E+04 0.122E+03 -.854E+02 0.159E+04 -.107E+02 0.105E+02 -.111E+02 -.308E-04 0.122E-04 0.465E-04
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.127E-04 0.141E-04 0.203E-04
-.125E+03 0.795E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 -.450E-05 0.186E-04 0.286E-04
-----------------------------------------------------------------------------------------------
0.222E+00 -.572E+02 -.330E+01 -.682E-12 -.966E-12 0.455E-12 -.320E+00 0.572E+02 0.323E+01 -.419E-04 0.182E-03 -.206E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51870 2.41112 7.01127 0.002275 -0.018326 -0.010623
2.57931 5.09731 7.01182 -0.000094 -0.017829 -0.011051
10.66941 3.48243 1.02551 0.000776 0.015547 0.003369
2.82630 0.79654 1.02519 -0.004338 0.014913 0.001299
0.12023 2.41103 7.01126 -0.004725 -0.016228 -0.014196
7.97778 5.09730 7.01175 0.006531 -0.016538 -0.014973
5.27072 3.48237 1.02554 0.004123 0.016860 0.000977
8.22490 0.79656 1.02504 -0.003325 0.015386 0.005440
5.51870 7.78362 7.01127 0.002275 -0.018326 -0.010623
2.57931 10.46981 7.01182 -0.000094 -0.017829 -0.011051
10.66941 8.85493 1.02551 0.000776 0.015547 0.003369
2.82630 6.16904 1.02519 -0.004338 0.014913 0.001299
0.12023 7.78353 7.01126 -0.004725 -0.016228 -0.014196
7.97778 10.46980 7.01175 0.006531 -0.016538 -0.014973
5.27072 8.85487 1.02554 0.004123 0.016860 0.000977
8.22490 6.16906 1.02504 -0.003325 0.015386 0.005440
2.84767 2.89793 4.03959 -0.007810 0.006025 0.001835
5.25023 0.21205 4.04023 0.004144 0.004354 -0.008390
8.24605 2.89820 4.03933 0.018555 -0.010112 0.018183
10.64903 0.21230 4.03995 -0.028383 -0.007291 0.016100
2.84767 8.27043 4.03959 -0.007810 0.006025 0.001835
5.25023 5.58455 4.04023 0.004144 0.004354 -0.008390
8.24605 8.27070 4.03933 0.018555 -0.010112 0.018183
10.64903 5.58480 4.03995 -0.028383 -0.007291 0.016100
0.95425 5.16970 2.69185 0.009543 -0.000716 -0.000178
1.74306 2.48362 2.69185 0.004765 0.004402 0.013926
3.79224 0.85558 3.08923 0.001144 0.007397 -0.007972
4.30638 3.54068 3.08976 -0.000032 0.011487 -0.009589
0.61066 1.62824 4.92805 -0.004647 -0.003491 -0.013136
2.08950 4.31399 4.92819 0.012296 -0.010373 -0.019784
4.81010 4.48487 5.41124 0.003166 -0.002075 0.010628
3.28940 1.79914 5.41096 0.002781 -0.004489 0.010460
0.70681 0.48009 7.61423 0.010491 -0.008495 0.012481
1.99270 3.16611 7.61427 -0.008446 -0.007277 0.011892
3.34898 4.20926 0.48118 -0.004117 0.004734 0.002512
4.74759 1.52205 0.48095 0.000015 0.004677 0.000526
6.35303 5.16958 2.69150 -0.005669 0.003937 0.016850
7.14170 2.48371 2.69195 -0.003501 0.001978 0.004701
9.19081 0.85566 3.08906 0.000668 0.011696 -0.007107
9.70506 3.54085 3.08966 -0.001789 0.012585 -0.009152
6.00939 1.62829 4.92818 -0.008659 -0.009287 -0.017429
7.48815 4.31399 4.92802 0.007897 -0.005055 -0.016443
10.20854 4.48489 5.41124 0.006168 0.003519 0.001472
8.68816 1.79911 5.41091 -0.001155 0.002771 0.000678
6.10547 0.48008 7.61430 0.006317 -0.005731 0.012369
7.39139 3.16616 7.61413 -0.012509 -0.009859 0.011902
8.74764 4.20929 0.48109 -0.003952 0.004798 0.002157
10.14621 1.52206 0.48089 0.001495 0.006106 0.000264
0.95425 10.54220 2.69185 0.009543 -0.000716 -0.000178
1.74306 7.85612 2.69185 0.004765 0.004402 0.013926
3.79224 6.22808 3.08923 0.001144 0.007397 -0.007972
4.30638 8.91318 3.08976 -0.000032 0.011487 -0.009589
0.61066 7.00074 4.92805 -0.004647 -0.003491 -0.013136
2.08950 9.68649 4.92819 0.012296 -0.010373 -0.019784
4.81010 9.85737 5.41124 0.003166 -0.002075 0.010628
3.28940 7.17164 5.41096 0.002781 -0.004489 0.010460
0.70681 5.85259 7.61423 0.010491 -0.008495 0.012481
1.99270 8.53861 7.61427 -0.008446 -0.007277 0.011892
3.34898 9.58176 0.48118 -0.004117 0.004734 0.002512
4.74759 6.89455 0.48095 0.000015 0.004677 0.000526
6.35303 10.54208 2.69150 -0.005669 0.003937 0.016850
7.14170 7.85621 2.69195 -0.003501 0.001978 0.004701
9.19081 6.22816 3.08906 0.000668 0.011696 -0.007107
9.70506 8.91335 3.08966 -0.001789 0.012585 -0.009152
6.00939 7.00079 4.92818 -0.008659 -0.009287 -0.017429
7.48815 9.68649 4.92802 0.007897 -0.005055 -0.016443
10.20854 9.85739 5.41124 0.006168 0.003519 0.001472
8.68816 7.17161 5.41091 -0.001155 0.002771 0.000678
6.10547 5.85258 7.61430 0.006317 -0.005731 0.012369
7.39139 8.53866 7.61413 -0.012509 -0.009859 0.011902
8.74764 9.58179 0.48109 -0.003952 0.004798 0.002157
10.14621 6.89456 0.48089 0.001495 0.006106 0.000264
-----------------------------------------------------------------------------------
total drift: -0.098731 0.000771 -0.066325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1991.1374798257 eV
energy without entropy= 1991.1374798257 energy(sigma->0) = 1991.13747983
d Force = 0.1371736E-05[-0.575E-07, 0.280E-05] d Energy = 0.1199629E+00-0.120E+00
d Force =-0.9717987E+00[-0.972E+00,-0.972E+00] d Ewald =-0.9717987E+00 0.640E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 12 -------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8608
total energy-change (2. order) :-0.3096447E-03 (-0.7092124E-02)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.6991661 magnetization 0.0000002
free energy = -0.510905414088E+03 energy without entropy= -0.510905414088E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.1463009E-03 (-0.1698620E-03)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.7005259 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
1.2836
free energy = -0.510905560388E+03 energy without entropy= -0.510905560388E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.3941053E-04 (-0.4345157E-04)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.7000708 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
1.1072 1.5997
free energy = -0.510905599799E+03 energy without entropy= -0.510905599799E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.6024988E-05 (-0.8207595E-05)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.7000593 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.0155 1.7903 0.8077
free energy = -0.510905605824E+03 energy without entropy= -0.510905605824E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12012
total energy-change (2. order) :-0.1606677E-06 (-0.1221197E-05)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.7001704 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
2.0368 2.0368 0.9315 0.7687
free energy = -0.510905605985E+03 energy without entropy= -0.510905605985E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.1902808E-06 (-0.1594052E-06)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7002109 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
2.2359 2.2359 1.2230 1.0004 0.6964
free energy = -0.510905606175E+03 energy without entropy= -0.510905606175E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 7) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 21
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.1150183E-06 (-0.3844936E-07)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.7001903 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
2.5353 2.3941 1.5793 0.9783 0.8369 0.6663
free energy = -0.510905606290E+03 energy without entropy= -0.510905606290E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7876
total energy-change (2. order) :-0.7108611E-07 (-0.1033810E-07)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.7001853 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.4579 2.4579 1.6292 0.9539 0.9539 0.7751 0.6744
free energy = -0.510905606361E+03 energy without entropy= -0.510905606361E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5508
total energy-change (2. order) :-0.1634180E-07 (-0.1417882E-08)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.7001902 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
2.6941 2.1261 2.1261 1.4886 0.9445 0.9445 0.6759 0.6759
free energy = -0.510905606377E+03 energy without entropy= -0.510905606377E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) :-0.2702291E-07 (-0.7053680E-09)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.7001871 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
2.7602 2.4676 2.1765 1.6032 0.9662 0.9662 0.8170 0.6548 0.7058
free energy = -0.510905606404E+03 energy without entropy= -0.510905606404E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5427
total energy-change (2. order) :-0.1616718E-07 (-0.5956659E-09)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 157.7001888 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
3.1191 2.3488 2.1609 1.7275 1.2433 1.0220 0.9547 0.7583 0.7012 0.6558
free energy = -0.510905606421E+03 energy without entropy= -0.510905606421E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5485
total energy-change (2. order) :-0.2332672E-07 (-0.6225884E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7001869 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
3.7404 2.3467 2.3467 2.0132 1.5128 0.9759 0.9759 0.8859 0.7069 0.7069
0.6196
free energy = -0.510905606444E+03 energy without entropy= -0.510905606444E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5445
total energy-change (2. order) :-0.6519258E-08 (-0.6004875E-09)
number of electron 640.0000029 magnetization -0.0000000
augmentation part 157.7001869 magnetization 0.0000000
free energy = -0.510905606450E+03 energy without entropy= -0.510905606450E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-111.9197 2-111.9210 3-111.8675 4-111.8655 5-111.9192
6-111.9203 7-111.8669 8-111.8655 9-111.9197 10-111.9210
11-111.8675 12-111.8655 13-111.9192 14-111.9203 15-111.8669
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21 -74.4519 22 -74.4524 23 -74.4518 24 -74.4525 25 -76.2147
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31 -75.9874 32 -75.9867 33 -75.5453 34 -75.5457 35 -75.5381
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41 -76.6411 42 -76.6405 43 -75.9854 44 -75.9860 45 -75.5452
46 -75.5457 47 -75.5383 48 -75.5383 49 -76.2147 50 -76.2110
51 -76.5910 52 -76.5918 53 -76.6410 54 -76.6412 55 -75.9874
56 -75.9867 57 -75.5453 58 -75.5457 59 -75.5381 60 -75.5380
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66 -76.6405 67 -75.9854 68 -75.9860 69 -75.5452 70 -75.5457
71 -75.5383 72 -75.5383
E-fermi : -1.5266 XC(G=0): -4.5466 alpha+bet : -4.3546
Fermi energy: -1.5265647167
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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355 2.6249 0.00000
356 2.7745 0.00000
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383 4.1836 0.00000
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385 4.2273 0.00000
386 4.3047 0.00000
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391 4.5491 0.00000
392 4.6991 0.00000
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395 4.7273 0.00000
396 4.8382 0.00000
397 4.8812 0.00000
398 4.8915 0.00000
399 4.9637 0.00000
400 4.9643 0.00000
401 4.9681 0.00000
402 4.9770 0.00000
403 5.0613 0.00000
404 5.0652 0.00000
405 5.1817 0.00000
406 5.1888 0.00000
407 5.1897 0.00000
408 5.2563 0.00000
409 5.3296 0.00000
410 5.3433 0.00000
411 5.3464 0.00000
412 5.4391 0.00000
413 5.4777 0.00000
414 5.5140 0.00000
415 5.5146 0.00000
416 5.5764 0.00000
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419 5.7311 0.00000
420 5.7518 0.00000
421 5.7847 0.00000
422 5.7954 0.00000
423 5.7956 0.00000
424 5.8553 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -76.4218 1.00000
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3 -76.4214 1.00000
4 -76.4213 1.00000
5 -76.4208 1.00000
6 -76.4207 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-22.736 0.038 0.012 0.004 0.013 7.101 -0.023 -0.006
0.038 -22.819 0.008 -0.015 0.008 -0.023 7.147 -0.004
0.012 0.008 -22.843 0.012 -0.002 -0.006 -0.004 7.161
0.004 -0.015 0.012 -22.820 0.034 -0.002 0.008 -0.008
0.013 0.008 -0.002 0.034 -22.729 -0.007 -0.005 0.000
7.101 -0.023 -0.006 -0.002 -0.007 4.298 0.007 0.003
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
DIPCOR: dipole corrections for dipol
direction 3 min pos 1,
dipolmoment 0.000000 0.000000 278.582566 electrons x Angstroem
Tr[quadrupol] -14843.065287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 2515.616172 eV
added-field ion interaction 0.000000 eV (added to PSCEN)
*************** adding dipol energy to TOTEN NOW ****************
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -13.29329
E6 (eV) : -7.4839
E8 (eV) : -5.8094
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257130.57533259423.60078************ -1.58730 1286.30515 2.03581
Hartree274242.01833276008.63455************ -0.77688 756.64309 1.37307
E(xc) -3136.84467 -3136.18010 -3138.88681 -0.00324 1.45730 0.00175
Local ************************542952.95356 2.34086 -2018.45586 -3.37625
n-local 499.70779 493.96268 437.07429 -0.04523 8.03905 -0.01357
augment 2958.25290 2970.81970 2968.48182 0.00262 -1.00890 0.01303
Kinetic 9948.79979 9942.32043 9906.68750 0.10004 -35.58260 -0.11416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -9.63642 -8.87633 -4.75194 -0.00219 1.42665 -0.03984
-------------------------------------------------------------------------------------
Total -23.47865 -18.82629 -30.52746 0.02868 -1.17612 -0.12015
in kB -13.47551 -10.80530 -17.52116 0.01646 -0.67503 -0.06896
external pressure = -13.93 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.152E+03 0.201E+02 0.786E+03 0.168E+03 -.250E+02 -.803E+03 -.168E+02 0.485E+01 0.167E+02 -.469E-05 -.462E-07 0.123E-04
0.151E+03 0.202E+02 0.786E+03 -.168E+03 -.250E+02 -.803E+03 0.168E+02 0.484E+01 0.167E+02 -.247E-05 -.332E-05 0.622E-05
0.976E+02 -.279E+01 0.497E+03 -.112E+03 0.773E+01 -.501E+03 0.140E+02 -.485E+01 0.404E+01 -.582E-05 0.375E-05 0.108E-05
-.975E+02 -.309E+01 0.497E+03 0.112E+03 0.801E+01 -.501E+03 -.140E+02 -.484E+01 0.399E+01 0.133E-05 0.580E-06 0.108E-05
-.757E+02 -.120E+03 -.450E+03 0.872E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.188E+01 -.721E-05 -.962E-06 0.106E-04
0.755E+02 -.120E+03 -.450E+03 -.870E+02 0.135E+03 0.452E+03 0.114E+02 -.155E+02 -.191E+01 0.405E-05 0.432E-05 0.140E-04
0.247E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.431E+01 0.132E+02 -.179E+02 -.185E-06 -.128E-05 0.143E-04
-.246E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 -.233E-06 0.174E-05 0.917E-05
0.111E+03 0.748E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 0.242E-05 0.101E-05 -.826E-05
-.111E+03 0.749E+02 -.157E+04 0.122E+03 -.854E+02 0.159E+04 -.107E+02 0.104E+02 -.111E+02 -.247E-05 0.287E-06 -.850E-05
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.476E-05 -.262E-05 -.675E-05
-.125E+03 0.795E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 -.534E-05 0.155E-05 -.733E-05
-----------------------------------------------------------------------------------------------
0.210E+00 -.572E+02 -.330E+01 -.199E-12 -.711E-12 0.682E-11 -.310E+00 0.572E+02 0.323E+01 0.946E-05 -.866E-05 0.124E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51898 2.41057 7.01110 -0.005551 -0.016882 -0.008403
2.57905 5.09676 7.01166 0.006661 -0.015967 -0.008706
10.66929 3.48280 1.02544 0.002727 0.013857 -0.000366
2.82629 0.79691 1.02511 -0.002467 0.013249 0.001462
0.12047 2.41051 7.01107 -0.007901 -0.014974 -0.008356
7.97757 5.09677 7.01157 0.009186 -0.015111 -0.008946
5.27062 3.48275 1.02544 0.003271 0.015474 0.001502
8.22493 0.79694 1.02501 -0.004845 0.012758 0.000541
5.51898 7.78307 7.01110 -0.005551 -0.016882 -0.008403
2.57905 10.46926 7.01166 0.006661 -0.015967 -0.008706
10.66929 8.85530 1.02544 0.002727 0.013857 -0.000366
2.82629 6.16941 1.02511 -0.002467 0.013249 0.001462
0.12047 7.78301 7.01107 -0.007901 -0.014974 -0.008356
7.97757 10.46927 7.01157 0.009186 -0.015111 -0.008946
5.27062 8.85525 1.02544 0.003271 0.015474 0.001502
8.22493 6.16944 1.02501 -0.004845 0.012758 0.000541
2.84749 2.89789 4.03974 0.015412 0.005994 -0.008749
5.25023 0.21203 4.04024 -0.009125 0.004286 -0.014626
8.24620 2.89795 4.03956 0.010339 0.008673 -0.001641
10.64877 0.21219 4.03999 -0.015332 0.000546 0.005704
2.84749 8.27039 4.03974 0.015412 0.005994 -0.008749
5.25023 5.58453 4.04024 -0.009125 0.004286 -0.014626
8.24620 8.27045 4.03956 0.010339 0.008673 -0.001641
10.64877 5.58469 4.03999 -0.015332 0.000546 0.005704
0.95441 5.16964 2.69208 0.004713 0.001291 0.003718
1.74307 2.48367 2.69225 -0.001580 0.002251 0.006381
3.79219 0.85560 3.08887 0.004891 0.006559 -0.002626
4.30646 3.54079 3.08936 -0.009541 0.007321 -0.000738
0.61052 1.62843 4.92782 -0.005394 -0.006995 -0.012643
2.08978 4.31408 4.92781 0.009027 -0.006134 -0.011710
4.81034 4.48488 5.41130 0.003105 -0.003527 0.011422
3.28934 1.79909 5.41101 0.001462 -0.005829 0.011659
0.70724 0.47990 7.61467 0.006954 -0.008020 0.011472
1.99228 3.16593 7.61470 -0.006274 -0.007780 0.010745
3.34889 4.20947 0.48123 -0.005353 0.006435 0.001524
4.74764 1.52232 0.48094 -0.000125 0.004860 -0.000114
6.35306 5.16956 2.69186 -0.001322 0.003425 0.011035
7.14162 2.48373 2.69225 -0.001211 0.001543 0.005780
9.19076 0.85572 3.08872 0.004373 0.006311 -0.004985
9.70506 3.54095 3.08929 -0.007283 0.007029 -0.003973
6.00918 1.62838 4.92787 -0.007167 -0.007332 -0.011182
7.48837 4.31418 4.92771 0.008659 -0.007737 -0.013225
10.20878 4.48488 5.41132 0.006249 0.002295 0.003908
8.68805 1.79914 5.41087 0.000417 -0.004726 0.010196
6.10588 0.47990 7.61475 0.004550 -0.006289 0.011334
7.39093 3.16596 7.61456 -0.008064 -0.009096 0.010895
8.74754 4.20951 0.48113 -0.004629 0.006220 0.001619
10.14626 1.52234 0.48087 0.001165 0.006022 0.000093
0.95441 10.54214 2.69208 0.004713 0.001291 0.003718
1.74307 7.85617 2.69225 -0.001580 0.002251 0.006381
3.79219 6.22810 3.08887 0.004891 0.006559 -0.002626
4.30646 8.91329 3.08936 -0.009541 0.007321 -0.000738
0.61052 7.00093 4.92782 -0.005394 -0.006995 -0.012643
2.08978 9.68658 4.92781 0.009027 -0.006134 -0.011710
4.81034 9.85738 5.41130 0.003105 -0.003527 0.011422
3.28934 7.17159 5.41101 0.001462 -0.005829 0.011659
0.70724 5.85240 7.61467 0.006954 -0.008020 0.011472
1.99228 8.53843 7.61470 -0.006274 -0.007780 0.010745
3.34889 9.58197 0.48123 -0.005353 0.006435 0.001524
4.74764 6.89482 0.48094 -0.000125 0.004860 -0.000114
6.35306 10.54206 2.69186 -0.001322 0.003425 0.011035
7.14162 7.85623 2.69225 -0.001211 0.001543 0.005780
9.19076 6.22822 3.08872 0.004373 0.006311 -0.004985
9.70506 8.91345 3.08929 -0.007283 0.007029 -0.003973
6.00918 7.00088 4.92787 -0.007167 -0.007332 -0.011182
7.48837 9.68668 4.92771 0.008659 -0.007737 -0.013225
10.20878 9.85738 5.41132 0.006249 0.002295 0.003908
8.68805 7.17164 5.41087 0.000417 -0.004726 0.010196
6.10588 5.85240 7.61475 0.004550 -0.006289 0.011334
7.39093 8.53846 7.61456 -0.008064 -0.009096 0.010895
8.74754 9.58201 0.48113 -0.004629 0.006220 0.001619
10.14626 6.89484 0.48087 0.001165 0.006022 0.000093
-----------------------------------------------------------------------------------
total drift: -0.099542 0.000931 -0.065903
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1991.4172722930 eV
energy without entropy= 1991.4172722930 energy(sigma->0) = 1991.41727229
d Force = 0.3271110E-03[ 0.262E-03, 0.392E-03] d Energy =-0.2797925E+00 0.280E+00
d Force =-0.2858937E-01[-0.279E-01,-0.293E-01] d Ewald =-0.2858951E-01 0.142E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.279792 1 .order -0.000327 -0.000392 -0.000262
(g-gl).g = 0.104E-02 g.g = 0.961E-03 gl.gl = 0.368E-02
g(Force) = 0.961E-03 g(Stress)= 0.000E+00 ortho = 0.335E-05
gamma = 0.28358
trial = 0.40776
opt step = 1.23046 (harmonic = 1.23046) maximal distance =0.00135294
next E = 1991.136888 (d E = -0.00059)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
vacuum level on the upper side and lower side of the slab 2.570 -10.141
volume of typ 1: 7.5 %
volume of typ 2: 2.6 %
volume of typ 3: 2.8 %
total charge
# of ion s p d tot
------------------------------------------
1 1.492 0.955 9.968 12.414
2 1.492 0.955 9.968 12.414
3 1.493 0.948 9.971 12.413
4 1.493 0.949 9.971 12.413
5 1.492 0.955 9.968 12.414
6 1.492 0.955 9.968 12.414
7 1.493 0.948 9.971 12.413
8 1.493 0.949 9.971 12.413
9 1.492 0.955 9.968 12.414
10 1.492 0.955 9.968 12.414
11 1.493 0.948 9.971 12.413
12 1.493 0.949 9.971 12.413
13 1.492 0.955 9.968 12.414
14 1.492 0.955 9.968 12.414
15 1.493 0.948 9.971 12.413
16 1.493 0.949 9.971 12.413
17 2.260 6.182 2.806 11.248
18 2.260 6.182 2.806 11.248
19 2.260 6.182 2.806 11.248
20 2.260 6.182 2.806 11.248
21 2.260 6.182 2.806 11.248
22 2.260 6.182 2.806 11.248
23 2.260 6.182 2.806 11.248
24 2.260 6.182 2.806 11.248
25 1.282 2.817 0.008 4.106
26 1.282 2.817 0.008 4.106
27 1.268 2.843 0.006 4.118
28 1.268 2.843 0.006 4.117
29 1.274 2.827 0.006 4.107
30 1.274 2.827 0.006 4.107
31 1.279 2.815 0.007 4.101
32 1.279 2.815 0.007 4.101
33 1.279 2.779 0.004 4.062
34 1.279 2.779 0.004 4.062
35 1.279 2.778 0.003 4.060
36 1.279 2.778 0.003 4.060
37 1.282 2.817 0.008 4.106
38 1.282 2.817 0.008 4.106
39 1.268 2.844 0.006 4.118
40 1.268 2.843 0.006 4.118
41 1.274 2.827 0.006 4.107
42 1.274 2.827 0.006 4.107
43 1.279 2.815 0.007 4.101
44 1.279 2.815 0.007 4.101
45 1.279 2.779 0.004 4.062
46 1.279 2.779 0.004 4.062
47 1.279 2.778 0.003 4.060
48 1.279 2.778 0.003 4.060
49 1.282 2.817 0.008 4.106
50 1.282 2.817 0.008 4.106
51 1.268 2.843 0.006 4.118
52 1.268 2.843 0.006 4.117
53 1.274 2.827 0.006 4.107
54 1.274 2.827 0.006 4.107
55 1.279 2.815 0.007 4.101
56 1.279 2.815 0.007 4.101
57 1.279 2.779 0.004 4.062
58 1.279 2.779 0.004 4.062
59 1.279 2.778 0.003 4.060
60 1.279 2.778 0.003 4.060
61 1.282 2.817 0.008 4.106
62 1.282 2.817 0.008 4.106
63 1.268 2.844 0.006 4.118
64 1.268 2.843 0.006 4.118
65 1.274 2.827 0.006 4.107
66 1.274 2.827 0.006 4.107
67 1.279 2.815 0.007 4.101
68 1.279 2.815 0.007 4.101
69 1.279 2.779 0.004 4.062
70 1.279 2.779 0.004 4.062
71 1.279 2.778 0.003 4.060
72 1.279 2.778 0.003 4.060
--------------------------------------------------
tot 103.25 199.56 182.22 485.03
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 0.000 0.000 -0.000 0.000
26 0.000 0.000 -0.000 0.000
27 0.000 -0.000 -0.000 0.000
28 0.000 -0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 0.000
30 0.000 -0.000 -0.000 -0.000
31 0.000 0.000 -0.000 0.000
32 0.000 0.000 -0.000 0.000
33 0.000 0.000 -0.000 0.000
34 0.000 0.000 -0.000 0.000
35 0.000 0.000 -0.000 0.000
36 0.000 0.000 -0.000 0.000
37 0.000 0.000 -0.000 0.000
38 0.000 0.000 -0.000 0.000
39 0.000 0.000 -0.000 0.000
40 0.000 0.000 -0.000 0.000
41 0.000 0.000 -0.000 0.000
42 0.000 0.000 -0.000 0.000
43 0.000 0.000 -0.000 0.000
44 0.000 0.000 0.000 0.000
45 0.000 0.000 -0.000 0.000
46 0.000 0.000 -0.000 0.000
47 0.000 0.000 -0.000 0.000
48 0.000 0.000 -0.000 0.000
49 0.000 -0.000 -0.000 -0.000
50 0.000 0.000 -0.000 0.000
51 0.000 0.000 -0.000 0.000
52 0.000 -0.000 -0.000 0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 0.000
55 0.000 0.000 -0.000 0.000
56 0.000 0.000 -0.000 0.000
57 0.000 0.000 -0.000 0.000
58 0.000 0.000 -0.000 0.000
59 0.000 0.000 -0.000 0.000
60 0.000 0.000 -0.000 0.000
61 0.000 0.000 -0.000 0.000
62 0.000 0.000 -0.000 0.000
63 0.000 0.000 -0.000 0.000
64 0.000 0.000 -0.000 0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 0.000 0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 0.00
total amount of memory used by VASP MPI-rank0 94419. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14016. kBytes
fftplans : 6527. kBytes
grid : 7193. kBytes
one-center: 186. kBytes
wavefun : 36497. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8977.775
User time (sec): 8417.910
System time (sec): 559.865
Elapsed time (sec): 8987.242
Maximum memory used (kb): 203772.
Average memory used (kb): N/A
Minor page faults: 410044
Major page faults: 0
Voluntary context switches: 17846