./Stage_1/CHARGES 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 14:01:29
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 = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-08
VOSKOWN = 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 = 1
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
LAECHG = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
NGX = 70
NGY = 70
NGZ = 160
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 0.224 0.291- 45 2.11 46 2.11 41 2.28
2 0.239 0.474 0.291- 34 2.11 57 2.11 30 2.28
3 0.988 0.324 0.043- 48 2.10 47 2.13 40 2.28 25 2.61
4 0.262 0.074 0.043- 59 2.10 36 2.12 27 2.28 26 2.61
5 0.011 0.224 0.291- 33 2.11 34 2.11 29 2.28
6 0.739 0.474 0.291- 46 2.11 69 2.11 42 2.28
7 0.488 0.324 0.043- 36 2.10 35 2.13 28 2.28 37 2.61
8 0.762 0.074 0.043- 71 2.10 48 2.12 39 2.28 38 2.61
9 0.511 0.724 0.291- 69 2.11 70 2.11 65 2.28
10 0.239 0.974 0.291- 58 2.11 33 2.11 54 2.28
11 0.988 0.824 0.043- 72 2.10 71 2.13 64 2.28 49 2.61
12 0.262 0.574 0.043- 35 2.10 60 2.12 51 2.28 50 2.61
13 0.011 0.724 0.291- 57 2.11 58 2.11 53 2.28
14 0.739 0.974 0.291- 70 2.11 45 2.11 66 2.28
15 0.488 0.824 0.043- 60 2.10 59 2.13 52 2.28 61 2.61
16 0.762 0.574 0.043- 47 2.10 72 2.12 63 2.28 62 2.61
17 0.264 0.270 0.168- 26 1.79 32 1.81 30 1.84 28 1.86
18 0.486 0.020 0.168- 61 1.79 55 1.81 41 1.84 27 1.86
19 0.764 0.270 0.168- 38 1.79 44 1.81 42 1.84 40 1.86
20 0.986 0.020 0.168- 49 1.79 67 1.81 29 1.84 39 1.86
21 0.264 0.770 0.168- 50 1.79 56 1.81 54 1.84 52 1.86
22 0.486 0.520 0.168- 37 1.79 31 1.81 65 1.84 51 1.86
23 0.764 0.770 0.168- 62 1.79 68 1.81 66 1.84 64 1.86
24 0.986 0.520 0.168- 25 1.79 43 1.81 53 1.84 63 1.86
25 0.088 0.481 0.112- 24 1.79 3 2.61
26 0.161 0.231 0.112- 17 1.79 4 2.61
27 0.351 0.080 0.128- 18 1.86 4 2.28
28 0.399 0.330 0.128- 17 1.86 7 2.28
29 0.057 0.152 0.205- 20 1.84 5 2.28
30 0.194 0.401 0.205- 17 1.84 2 2.28
31 0.446 0.417 0.225- 22 1.81
32 0.305 0.167 0.225- 17 1.81
33 0.066 0.045 0.316- 5 2.11 10 2.11
34 0.185 0.295 0.316- 2 2.11 5 2.11
35 0.310 0.392 0.020- 12 2.10 7 2.13
36 0.440 0.142 0.020- 7 2.10 4 2.12
37 0.588 0.481 0.112- 22 1.79 7 2.61
38 0.661 0.231 0.112- 19 1.79 8 2.61
39 0.851 0.080 0.128- 20 1.86 8 2.28
40 0.899 0.330 0.128- 19 1.86 3 2.28
41 0.557 0.152 0.205- 18 1.84 1 2.28
42 0.694 0.402 0.205- 19 1.84 6 2.28
43 0.946 0.417 0.225- 24 1.81
44 0.805 0.167 0.225- 19 1.81
45 0.566 0.045 0.316- 1 2.11 14 2.11
46 0.685 0.295 0.316- 6 2.11 1 2.11
47 0.810 0.392 0.020- 16 2.10 3 2.13
48 0.940 0.142 0.020- 3 2.10 8 2.12
49 0.088 0.981 0.112- 20 1.79 11 2.61
50 0.161 0.731 0.112- 21 1.79 12 2.61
51 0.351 0.580 0.128- 22 1.86 12 2.28
52 0.399 0.830 0.128- 21 1.86 15 2.28
53 0.057 0.652 0.205- 24 1.84 13 2.28
54 0.194 0.901 0.205- 21 1.84 10 2.28
55 0.446 0.917 0.225- 18 1.81
56 0.305 0.667 0.225- 21 1.81
57 0.066 0.545 0.316- 13 2.11 2 2.11
58 0.185 0.795 0.316- 10 2.11 13 2.11
59 0.310 0.892 0.020- 4 2.10 15 2.13
60 0.440 0.642 0.020- 15 2.10 12 2.12
61 0.588 0.981 0.112- 18 1.79 15 2.61
62 0.661 0.731 0.112- 23 1.79 16 2.61
63 0.851 0.580 0.128- 24 1.86 16 2.28
64 0.899 0.830 0.128- 23 1.86 11 2.28
65 0.557 0.652 0.205- 22 1.84 9 2.28
66 0.694 0.902 0.205- 23 1.84 14 2.28
67 0.946 0.917 0.225- 20 1.81
68 0.805 0.667 0.225- 23 1.81
69 0.566 0.545 0.316- 9 2.11 6 2.11
70 0.685 0.795 0.316- 14 2.11 9 2.11
71 0.810 0.892 0.020- 8 2.10 11 2.13
72 0.940 0.642 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)
0.551312600 0.511149360 0.291383750
0.051324880 0.238863120 0.291406810
0.351735300 0.988152960 0.042617830
0.851667820 0.261761290 0.042603990
0.551324940 0.011157210 0.291382270
0.051322400 0.738855140 0.291403170
0.351745200 0.488147370 0.042617530
0.851663760 0.761764930 0.042599660
0.460606620 0.263724790 0.167893080
0.960534400 0.486258920 0.167913840
0.460594880 0.763735020 0.167885490
0.960503780 0.986252860 0.167903200
0.037758120 0.088394120 0.111883560
0.537707420 0.161436840 0.111890760
0.840744600 0.351219870 0.128374410
0.340940960 0.398849840 0.128394670
0.696894420 0.056543830 0.204801890
0.197006360 0.193548690 0.204801490
0.165215120 0.445517490 0.224895620
0.665130220 0.304647560 0.224883430
0.910675100 0.065502000 0.316468430
0.410716140 0.184518030 0.316469460
0.216478020 0.310162360 0.019999890
0.716646620 0.439710750 0.019988070
0.037773400 0.588399300 0.111874820
0.537695160 0.661432440 0.111890830
0.840722180 0.851216620 0.128368220
0.340912320 0.898850120 0.128392010
0.696905200 0.556549850 0.204803860
0.196988820 0.693547660 0.204797250
0.165215400 0.945502930 0.224896270
0.665121040 0.804657690 0.224877710
0.910674660 0.565506150 0.316471600
0.410709480 0.684523210 0.316463810
0.216471020 0.810167490 0.019996080
0.716641680 0.939712170 0.019985260
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 = 784000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 128435
dimension x,y,z NGX = 70 NGY = 70 NGZ = 160
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 320
support grid NGXF= 280 NGYF= 280 NGZF= 640
ions per type = 16 8 48
NGX,Y,Z is equivalent to a cutoff of 10.78, 10.83, 11.05 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.56, 21.66, 22.11 a.u.
Based on PREC, I would recommend the following setting:
dimension x,y,z NGX = 54 NGY = 54 NGZ = 120
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 = 1 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 = 0.1E-06 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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 = 0.0000 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 = F 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 = 0 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
--------------------------------------------------------------------------------------------------------
Static calculation
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)
0.51114936 0.22434370 0.29138375
0.23886312 0.47433756 0.29140681
0.98815296 0.32413235 0.04261783
0.26176129 0.07416609 0.04260399
0.01115721 0.22433753 0.29138227
0.73885514 0.47433880 0.29140317
0.48814737 0.32412740 0.04261753
0.76176493 0.07416812 0.04259966
0.51114936 0.72434370 0.29138375
0.23886312 0.97433756 0.29140681
0.98815296 0.82413235 0.04261783
0.26176129 0.57416609 0.04260399
0.01115721 0.72433753 0.29138227
0.73885514 0.97433880 0.29140317
0.48814737 0.82412740 0.04261753
0.76176493 0.57416812 0.04259966
0.26372479 0.26969669 0.16789308
0.48625892 0.01973280 0.16791384
0.76373502 0.26970256 0.16788549
0.98625286 0.01974811 0.16790320
0.26372479 0.76969669 0.16789308
0.48625892 0.51973280 0.16791384
0.76373502 0.76970256 0.16788549
0.98625286 0.51974811 0.16790320
0.08839412 0.48112094 0.11188356
0.16143684 0.23114629 0.11189076
0.35121987 0.07962770 0.12837441
0.39884984 0.32952952 0.12839467
0.05654383 0.15155279 0.20480189
0.19354869 0.40149682 0.20480149
0.44551749 0.41739244 0.22489562
0.30464756 0.16743489 0.22488343
0.06550200 0.04466245 0.31646843
0.18451803 0.29464193 0.31646946
0.31016236 0.39176099 0.01999989
0.43971075 0.14167669 0.01998807
0.58839930 0.48111330 0.11187482
0.66143244 0.23115242 0.11189083
0.85121662 0.07963891 0.12836822
0.89885012 0.32954384 0.12839201
0.55654985 0.15154740 0.20480386
0.69354766 0.40150559 0.20479725
0.94550293 0.41739230 0.22489627
0.80465769 0.16743948 0.22487771
0.56550615 0.04466267 0.31647160
0.68452321 0.29464526 0.31646381
0.81016749 0.39176449 0.01999608
0.93971217 0.14167916 0.01998526
0.08839412 0.98112094 0.11188356
0.16143684 0.73114629 0.11189076
0.35121987 0.57962770 0.12837441
0.39884984 0.82952952 0.12839467
0.05654383 0.65155279 0.20480189
0.19354869 0.90149682 0.20480149
0.44551749 0.91739244 0.22489562
0.30464756 0.66743489 0.22488343
0.06550200 0.54466245 0.31646843
0.18451803 0.79464193 0.31646946
0.31016236 0.89176099 0.01999989
0.43971075 0.64167669 0.01998807
0.58839930 0.98111330 0.11187482
0.66143244 0.73115242 0.11189083
0.85121662 0.57963891 0.12836822
0.89885012 0.82954384 0.12839201
0.55654985 0.65154740 0.20480386
0.69354766 0.90150559 0.20479725
0.94550293 0.91739230 0.22489627
0.80465769 0.66743948 0.22487771
0.56550615 0.54466267 0.31647160
0.68452321 0.79464526 0.31646381
0.81016749 0.89176449 0.01999608
0.93971217 0.64167916 0.01998526
position of ions in cartesian coordinates (Angst):
5.51898187 2.41057306 7.01110096
2.57905288 5.09675708 7.01165582
10.66928514 3.48280210 1.02544465
2.82628900 0.79691464 1.02511164
0.12046663 2.41050676 7.01106535
7.97756672 5.09677041 7.01156823
5.27062478 3.48274891 1.02543744
8.22492830 0.79693645 1.02500746
5.51898187 7.78307306 7.01110096
2.57905288 10.46925708 7.01165582
10.66928514 8.85530210 1.02544465
2.82628900 6.16941464 1.02511164
0.12046663 7.78300676 7.01106535
7.97756672 10.46927041 7.01156823
5.27062478 8.85524891 1.02543744
8.22492830 6.16943645 1.02500746
2.84748930 2.89789093 4.03974256
5.25023481 0.21202894 4.04024207
8.24619976 2.89795401 4.03955993
10.64876938 0.21219344 4.03998606
2.84748930 8.27039093 4.03974256
5.25023481 5.58452894 4.04024207
8.24619976 8.27045401 4.03955993
10.64876938 5.58469344 4.03998606
0.95440899 5.16964450 2.69207509
1.74306585 2.48366689 2.69224833
3.79219118 0.85559964 3.08886803
4.30646149 3.54079469 3.08935551
0.61051504 1.62843473 4.92782020
2.08978392 4.31408333 4.92781057
4.81034144 4.48488177 5.41130347
3.28934063 1.79908789 5.41101016
0.70723819 0.47989803 7.61467348
1.99227807 3.16592754 7.61469826
3.34888503 4.20947184 0.48122535
4.74764491 1.52231603 0.48094095
6.35306492 5.16956241 2.69186479
7.14161834 2.48373275 2.69225002
9.19075609 0.85572009 3.08871909
9.70506452 3.54094856 3.08929151
6.00918004 1.62837681 4.92786760
7.48837279 4.31417756 4.92770855
10.20878424 4.48488026 5.41131911
8.68805001 1.79913721 5.41087253
6.10588300 0.47990039 7.61474976
7.39093400 3.16596332 7.61456232
8.74754042 4.20950945 0.48113368
10.14626024 1.52234257 0.48087333
0.95440899 10.54214450 2.69207509
1.74306585 7.85616689 2.69224833
3.79219118 6.22809964 3.08886803
4.30646149 8.91329469 3.08935551
0.61051504 7.00093473 4.92782020
2.08978392 9.68658333 4.92781057
4.81034144 9.85738177 5.41130347
3.28934063 7.17158789 5.41101016
0.70723819 5.85239803 7.61467348
1.99227807 8.53842754 7.61469826
3.34888503 9.58197184 0.48122535
4.74764491 6.89481603 0.48094095
6.35306492 10.54206241 2.69186479
7.14161834 7.85623275 2.69225002
9.19075609 6.22822009 3.08871909
9.70506452 8.91344856 3.08929151
6.00918004 7.00087681 4.92786760
7.48837279 9.68667756 4.92770855
10.20878424 9.85738026 5.41131911
8.68805001 7.17163721 5.41087253
6.10588300 5.85240039 7.61474976
7.39093400 8.53846332 7.61456232
8.74754042 9.58200945 0.48113368
10.14626024 6.89484257 0.48087333
--------------------------------------------------------------------------------------------------------
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
NGX is ok and might be reduce to 70
NGY is ok and might be reduce to 70
NGZ is ok and might be reduce to 160
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 106051. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14016. kBytes
fftplans : 12038. kBytes
grid : 13314. kBytes
one-center: 186. kBytes
wavefun : 36497. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 79
(NGX =140 NGY =140 NGZ =320)
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 2994 (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 : 9976
total energy-change (2. order) : 0.6736202E+04 (-0.2871048E+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 = 225709.58806388
-Hartree energ DENC = -286087.89055487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.15564234
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.02610897
eigenvalues EBANDS = -4028.08610202
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6736.20161638 eV
energy without entropy = 6736.22772535 energy(sigma->0) = 6736.21467086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) :-0.6368489E+04 (-0.6121139E+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 = 225709.58806388
-Hartree energ DENC = -286087.89055487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.15564234
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10396.60116481
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.71266255 eV
energy without entropy = 367.71266255 energy(sigma->0) = 367.71266255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10024
total energy-change (2. order) :-0.9307170E+03 (-0.9120526E+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 = 225709.58806388
-Hartree energ DENC = -286087.89055487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.15564234
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11327.31817905
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -563.00435169 eV
energy without entropy = -563.00435169 energy(sigma->0) = -563.00435169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.4838343E+02 (-0.4788761E+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 = 225709.58806388
-Hartree energ DENC = -286087.89055487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.15564234
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11375.70160803
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -611.38778067 eV
energy without entropy = -611.38778067 energy(sigma->0) = -611.38778067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.1927433E+01 (-0.1918758E+01)
number of electron 640.0000016 magnetization 64.6460259
augmentation part 164.1114697 magnetization 65.7404100
Broyden mixing:
rms(total) = 0.14868E+02 rms(broyden)= 0.14867E+02
rms(prec ) = 0.15095E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286087.89055487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.15564234
PAW double counting = 55139.30207613 -54571.99124775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11377.62904101
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -613.31521365 eV
energy without entropy = -613.31521365 energy(sigma->0) = -613.31521365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10138
total energy-change (2. order) : 0.2475658E+03 (-0.5794896E+02)
number of electron 640.0000015 magnetization 56.9174741
augmentation part 159.1801295 magnetization 53.9467952
Broyden mixing:
rms(total) = 0.47646E+01 rms(broyden)= 0.47616E+01
rms(prec ) = 0.48049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
1.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286631.33566358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2684.56077818
PAW double counting = 64653.52260762 -64093.26396701
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10696.97108957
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.74942284 eV
energy without entropy = -365.74942284 energy(sigma->0) = -365.74942284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) : 0.1194648E+02 (-0.8013596E+01)
number of electron 640.0000015 magnetization 48.5852376
augmentation part 157.8347132 magnetization 45.5352250
Broyden mixing:
rms(total) = 0.30394E+01 rms(broyden)= 0.30390E+01
rms(prec ) = 0.30560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
1.4271 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286936.88827794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2693.95725380
PAW double counting = 71479.24733910 -70919.06007223
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10388.79709829
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.80294406 eV
energy without entropy = -353.80294406 energy(sigma->0) = -353.80294406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11861
total energy-change (2. order) :-0.1878216E+02 (-0.2582424E+01)
number of electron 640.0000015 magnetization 40.0623567
augmentation part 157.5606922 magnetization 37.1884323
Broyden mixing:
rms(total) = 0.16654E+01 rms(broyden)= 0.16653E+01
rms(prec ) = 0.16739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
2.3010 1.0230 0.7157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287106.36166464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2682.64259923
PAW double counting = 76693.17112692 -76144.32265634
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10215.45242479
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.58510810 eV
energy without entropy = -372.58510810 energy(sigma->0) = -372.58510810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11298
total energy-change (2. order) :-0.2651450E+02 (-0.7921455E+00)
number of electron 640.0000015 magnetization 31.2959818
augmentation part 157.3632990 magnetization 28.9234014
Broyden mixing:
rms(total) = 0.12122E+01 rms(broyden)= 0.12122E+01
rms(prec ) = 0.12149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
2.3423 1.2988 0.8096 0.7672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287222.05374753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2666.10457179
PAW double counting = 79682.96007057 -79143.02283531
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10100.82558187
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.09961085 eV
energy without entropy = -399.09961085 energy(sigma->0) = -399.09961085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12019
total energy-change (2. order) :-0.4046331E+02 (-0.2570315E+01)
number of electron 640.0000015 magnetization 18.0663847
augmentation part 157.2456553 magnetization 16.4003092
Broyden mixing:
rms(total) = 0.98614E+00 rms(broyden)= 0.98599E+00
rms(prec ) = 0.99017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
2.5684 2.3153 0.8367 0.8367 0.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287261.49702690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2644.83597479
PAW double counting = 79311.37393320 -78777.12597517
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10074.88773456
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.56291713 eV
energy without entropy = -439.56291713 energy(sigma->0) = -439.56291713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13051
total energy-change (2. order) :-0.3793847E+02 (-0.4188570E+01)
number of electron 640.0000015 magnetization 6.8887740
augmentation part 157.6569708 magnetization 6.0042756
Broyden mixing:
rms(total) = 0.61137E+00 rms(broyden)= 0.61097E+00
rms(prec ) = 0.61773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
4.8077 2.3869 1.0409 0.8258 0.8258 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287289.59395445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2621.97013254
PAW double counting = 78524.59546921 -77993.28818064
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10058.92276635
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.50138818 eV
energy without entropy = -477.50138818 energy(sigma->0) = -477.50138818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12509
total energy-change (2. order) :-0.1994988E+02 (-0.2342390E+01)
number of electron 640.0000015 magnetization 3.1402408
augmentation part 157.7712800 magnetization 2.7894300
Broyden mixing:
rms(total) = 0.34444E+00 rms(broyden)= 0.34397E+00
rms(prec ) = 0.35657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9296
6.6659 2.3482 1.2502 0.9346 0.9346 0.7268 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287305.71955400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2608.53131628
PAW double counting = 77962.29318762 -77425.93872067
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10054.35540932
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.45126857 eV
energy without entropy = -497.45126857 energy(sigma->0) = -497.45126857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11862
total energy-change (2. order) :-0.7433397E+01 (-0.7148420E+00)
number of electron 640.0000015 magnetization 1.4968691
augmentation part 157.6296900 magnetization 1.2848605
Broyden mixing:
rms(total) = 0.18299E+00 rms(broyden)= 0.18263E+00
rms(prec ) = 0.20286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1088
8.4867 2.0605 2.0605 1.2501 0.8188 0.8188 0.7447 0.6301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287280.66645536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2603.98761822
PAW double counting = 77957.56070396 -77415.58919285
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10087.91525154
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.88466606 eV
energy without entropy = -504.88466606 energy(sigma->0) = -504.88466606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.2715763E+01 (-0.1901337E+00)
number of electron 640.0000015 magnetization 0.7837041
augmentation part 157.6552364 magnetization 0.6885798
Broyden mixing:
rms(total) = 0.95739E-01 rms(broyden)= 0.95549E-01
rms(prec ) = 0.11689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1015
9.2256 2.1780 2.1780 1.4433 0.8842 0.8842 0.7371 0.7371 0.6459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287210.06844175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2601.24521092
PAW double counting = 78015.44853463 -77470.24426553
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10161.71937881
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.60042904 eV
energy without entropy = -507.60042904 energy(sigma->0) = -507.60042904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.2277486E+01 (-0.6779819E-01)
number of electron 640.0000015 magnetization 0.5608962
augmentation part 157.7109930 magnetization 0.5144784
Broyden mixing:
rms(total) = 0.69337E-01 rms(broyden)= 0.69223E-01
rms(prec ) = 0.82103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0404
9.3413 2.5102 2.5102 1.3476 1.0350 0.8555 0.8555 0.6771 0.6358 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287138.40718795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2598.58725477
PAW double counting = 77969.96715695 -77423.34266040
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10234.42038942
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.87791455 eV
energy without entropy = -509.87791455 energy(sigma->0) = -509.87791455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12764
total energy-change (2. order) :-0.6649827E+00 (-0.2145712E-01)
number of electron 640.0000015 magnetization 0.3731614
augmentation part 157.6928946 magnetization 0.3560481
Broyden mixing:
rms(total) = 0.36978E-01 rms(broyden)= 0.36893E-01
rms(prec ) = 0.47788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9955
9.4883 2.8147 2.2948 1.8179 0.9240 0.9240 0.8673 0.8673 0.7189 0.6166
0.6166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287092.50786666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.87489877
PAW double counting = 77971.38421974 -77423.75144757
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10281.28061304
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.54289724 eV
energy without entropy = -510.54289724 energy(sigma->0) = -510.54289724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11449
total energy-change (2. order) :-0.1081130E+00 (-0.4449605E-02)
number of electron 640.0000015 magnetization 0.2419235
augmentation part 157.7061077 magnetization 0.2355769
Broyden mixing:
rms(total) = 0.24446E-01 rms(broyden)= 0.24413E-01
rms(prec ) = 0.32767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
9.5297 2.6712 2.6712 1.8494 1.5746 1.0124 0.8409 0.8409 0.8211 0.6927
0.6130 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287056.10516139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.57286070
PAW double counting = 77997.05540032 -77449.31677381
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10317.59524756
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.65101023 eV
energy without entropy = -510.65101023 energy(sigma->0) = -510.65101023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.7014350E-01 (-0.2363467E-02)
number of electron 640.0000015 magnetization 0.1687649
augmentation part 157.6996682 magnetization 0.1640451
Broyden mixing:
rms(total) = 0.12255E-01 rms(broyden)= 0.12243E-01
rms(prec ) = 0.18673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9791
9.6240 3.0360 3.0360 2.0412 1.6505 1.0204 1.0204 0.8336 0.8336 0.7440
0.6923 0.6219 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287021.91325648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.43747211
PAW double counting = 78038.61004864 -77490.94051333
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10351.65281617
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.72115373 eV
energy without entropy = -510.72115373 energy(sigma->0) = -510.72115373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12076
total energy-change (2. order) :-0.2698481E-01 (-0.1134816E-02)
number of electron 640.0000015 magnetization 0.1230512
augmentation part 157.6960964 magnetization 0.1205485
Broyden mixing:
rms(total) = 0.79938E-02 rms(broyden)= 0.79838E-02
rms(prec ) = 0.12248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9458
9.6177 3.2359 3.2359 1.9258 1.9258 1.1868 0.8794 0.8794 0.8361 0.8361
0.7920 0.6847 0.6256 0.5805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -287000.07100096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.32393219
PAW double counting = 78048.43012677 -77500.85050419
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10373.31860386
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.74813854 eV
energy without entropy = -510.74813854 energy(sigma->0) = -510.74813854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11754
total energy-change (2. order) :-0.5099789E-01 (-0.4884062E-03)
number of electron 640.0000015 magnetization 0.0818687
augmentation part 157.6970128 magnetization 0.0799753
Broyden mixing:
rms(total) = 0.53898E-02 rms(broyden)= 0.53852E-02
rms(prec ) = 0.75009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
9.6095 4.3055 3.0706 2.2453 2.1547 1.4386 1.0418 1.0418 0.8203 0.8203
0.8314 0.7070 0.6598 0.6235 0.5772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286980.32605310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.21193159
PAW double counting = 78056.01938980 -77508.57863279
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10392.86368345
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.79913644 eV
energy without entropy = -510.79913644 energy(sigma->0) = -510.79913644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12072
total energy-change (2. order) :-0.2447203E-01 (-0.2807029E-03)
number of electron 640.0000015 magnetization 0.0587220
augmentation part 157.6955353 magnetization 0.0573984
Broyden mixing:
rms(total) = 0.34467E-02 rms(broyden)= 0.34435E-02
rms(prec ) = 0.45202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9883
9.6111 4.9352 2.9640 2.7726 1.7551 1.7551 1.0022 1.0022 0.8707 0.8707
0.8516 0.8516 0.7271 0.5798 0.6200 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286967.53355495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.14923422
PAW double counting = 78051.50530174 -77504.11535611
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10405.56714486
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.82360847 eV
energy without entropy = -510.82360847 energy(sigma->0) = -510.82360847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12053
total energy-change (2. order) :-0.7827822E-02 (-0.9787865E-04)
number of electron 640.0000015 magnetization 0.0352863
augmentation part 157.6967401 magnetization 0.0347008
Broyden mixing:
rms(total) = 0.25250E-02 rms(broyden)= 0.25226E-02
rms(prec ) = 0.31522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0190
9.6185 5.5892 3.2755 2.7096 1.9699 1.9699 1.2780 1.1086 0.9916 0.8359
0.8359 0.8373 0.7554 0.7125 0.5823 0.6162 0.6372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286963.18145282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.12192585
PAW double counting = 78048.07670225 -77500.70624164
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10409.88028144
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.83143629 eV
energy without entropy = -510.83143629 energy(sigma->0) = -510.83143629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.6148269E-02 (-0.6213274E-04)
number of electron 640.0000015 magnetization 0.0262438
augmentation part 157.6967338 magnetization 0.0260563
Broyden mixing:
rms(total) = 0.14831E-02 rms(broyden)= 0.14803E-02
rms(prec ) = 0.17402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0315
9.6165 6.1879 3.5833 2.6626 2.4280 1.7966 1.5309 1.0511 1.0511 0.8927
0.8927 0.7995 0.7995 0.7510 0.6931 0.5808 0.6252 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286958.83764182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10813585
PAW double counting = 78051.64265685 -77504.29285098
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10414.19579597
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.83758456 eV
energy without entropy = -510.83758456 energy(sigma->0) = -510.83758456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12942
total energy-change (2. order) :-0.2155645E-02 (-0.1916894E-04)
number of electron 640.0000015 magnetization 0.0178046
augmentation part 157.6962272 magnetization 0.0174516
Broyden mixing:
rms(total) = 0.96617E-03 rms(broyden)= 0.96257E-03
rms(prec ) = 0.11240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0620
9.6112 7.0269 3.8383 2.8264 2.4701 1.9000 1.5452 1.3053 1.0954 1.0262
0.8546 0.8546 0.7876 0.7876 0.7400 0.6813 0.5799 0.6237 0.6237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286957.20585687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10818146
PAW double counting = 78052.92277432 -77505.56362105
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10415.83912958
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.83974020 eV
energy without entropy = -510.83974020 energy(sigma->0) = -510.83974020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12332
total energy-change (2. order) :-0.1850394E-02 (-0.7947280E-05)
number of electron 640.0000015 magnetization 0.0120917
augmentation part 157.6963737 magnetization 0.0119040
Broyden mixing:
rms(total) = 0.57975E-03 rms(broyden)= 0.57430E-03
rms(prec ) = 0.66929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0820
9.6120 7.6460 4.0291 2.9554 2.6125 2.0190 1.7033 1.5665 1.0661 1.0661
0.8689 0.8689 0.8384 0.7813 0.7813 0.7044 0.6928 0.5797 0.6179 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286956.30920819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10447926
PAW double counting = 78052.58322865 -77505.22686471
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10416.73113711
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84159060 eV
energy without entropy = -510.84159060 energy(sigma->0) = -510.84159060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12183
total energy-change (2. order) :-0.1191500E-02 (-0.3577670E-05)
number of electron 640.0000015 magnetization 0.0088570
augmentation part 157.6966684 magnetization 0.0087806
Broyden mixing:
rms(total) = 0.39235E-03 rms(broyden)= 0.38440E-03
rms(prec ) = 0.44964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0906
9.6081 8.1086 4.2161 3.3130 2.4764 2.3933 1.6845 1.6035 1.1245 1.1245
1.0088 0.8647 0.8647 0.7854 0.7854 0.7391 0.7184 0.5802 0.6576 0.6155
0.6313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.82632719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10207725
PAW double counting = 78052.69087965 -77505.33894658
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.20837673
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84278210 eV
energy without entropy = -510.84278210 energy(sigma->0) = -510.84278210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11419
total energy-change (2. order) :-0.6665609E-03 (-0.1176558E-05)
number of electron 640.0000015 magnetization 0.0055199
augmentation part 157.6966503 magnetization 0.0054478
Broyden mixing:
rms(total) = 0.27622E-03 rms(broyden)= 0.26498E-03
rms(prec ) = 0.31730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1011
9.5986 8.3998 4.5243 3.4690 2.5511 2.5511 1.7304 1.7304 1.4188 1.0525
1.0525 0.9306 0.8628 0.8628 0.7925 0.7925 0.7178 0.7178 0.5801 0.6468
0.6287 0.6130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.64860462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10211447
PAW double counting = 78052.43206231 -77505.07998505
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.38694727
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84344866 eV
energy without entropy = -510.84344866 energy(sigma->0) = -510.84344866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.6362497E-03 (-0.6641811E-06)
number of electron 640.0000015 magnetization 0.0032456
augmentation part 157.6966109 magnetization 0.0032104
Broyden mixing:
rms(total) = 0.20112E-03 rms(broyden)= 0.18544E-03
rms(prec ) = 0.21990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1207
9.5946 8.6157 5.1437 3.5144 2.8567 2.5481 2.0978 1.7000 1.5201 1.0990
1.0990 0.9841 0.8744 0.8744 0.7833 0.7833 0.7669 0.7669 0.6892 0.5798
0.6437 0.6277 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.57515941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10217056
PAW double counting = 78052.23059333 -77504.87897335
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.46062754
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84408491 eV
energy without entropy = -510.84408491 energy(sigma->0) = -510.84408491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) :-0.3588152E-03 (-0.2797850E-06)
number of electron 640.0000015 magnetization 0.0014718
augmentation part 157.6966469 magnetization 0.0014459
Broyden mixing:
rms(total) = 0.13741E-03 rms(broyden)= 0.11332E-03
rms(prec ) = 0.13976E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1297
9.5935 8.7787 5.6467 3.6561 3.0339 2.4144 2.4144 1.6051 1.4980 1.4980
1.0422 1.0090 1.0090 0.8620 0.8620 0.7937 0.7937 0.7373 0.7373 0.6725
0.5798 0.6399 0.6252 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.50026149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10187981
PAW double counting = 78052.36349156 -77505.01255228
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.53491283
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84444372 eV
energy without entropy = -510.84444372 energy(sigma->0) = -510.84444372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) :-0.1878082E-03 (-0.1794030E-06)
number of electron 640.0000015 magnetization 0.0005129
augmentation part 157.6966769 magnetization 0.0005047
Broyden mixing:
rms(total) = 0.11106E-03 rms(broyden)= 0.79334E-04
rms(prec ) = 0.91851E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1680
9.5581 9.0932 6.3085 3.9986 3.0561 2.7587 2.4013 1.9245 1.6075 1.6075
1.0941 1.0941 0.8752 0.8752 0.9117 0.9117 0.7741 0.7741 0.7545 0.7122
0.6694 0.5800 0.6339 0.6150 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.40446831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10155311
PAW double counting = 78052.48484150 -77505.13367496
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.63079437
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84463153 eV
energy without entropy = -510.84463153 energy(sigma->0) = -510.84463153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.6405455E-04 (-0.8734308E-07)
number of electron 640.0000015 magnetization 0.0001936
augmentation part 157.6966690 magnetization 0.0001965
Broyden mixing:
rms(total) = 0.86459E-04 rms(broyden)= 0.37927E-04
rms(prec ) = 0.43543E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1955
9.5212 9.5212 6.9040 4.3415 3.2161 2.8470 2.4247 2.1746 1.5873 1.5873
1.1796 1.1796 0.9984 0.9984 0.8626 0.8626 0.7862 0.7862 0.7594 0.7594
0.6848 0.6667 0.5798 0.6233 0.6233 0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.37589955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10154087
PAW double counting = 78052.45915640 -77505.10800024
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.65940456
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84469558 eV
energy without entropy = -510.84469558 energy(sigma->0) = -510.84469558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) :-0.1438092E-04 (-0.2381475E-07)
number of electron 640.0000015 magnetization 0.0000574
augmentation part 157.6966732 magnetization 0.0000541
Broyden mixing:
rms(total) = 0.79747E-04 rms(broyden)= 0.18018E-04
rms(prec ) = 0.21019E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1932
9.6357 9.6357 7.1885 4.5169 3.2651 2.9450 2.3589 2.3589 1.6133 1.6133
1.4013 1.0990 1.0990 0.9582 0.9582 0.8661 0.8661 0.7818 0.7818 0.7489
0.7489 0.6921 0.5798 0.6558 0.6220 0.6220 0.6048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.37458552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10153994
PAW double counting = 78052.43661141 -77505.08573833
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.66044896
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84470996 eV
energy without entropy = -510.84470996 energy(sigma->0) = -510.84470996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9674
total energy-change (2. order) :-0.6006783E-05 (-0.1177318E-07)
number of electron 640.0000015 magnetization 0.0000165
augmentation part 157.6966898 magnetization 0.0000163
Broyden mixing:
rms(total) = 0.78284E-04 rms(broyden)= 0.96842E-05
rms(prec ) = 0.10815E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1926
9.7232 9.7232 7.3826 4.6754 3.2395 3.1841 2.4183 2.4183 1.8168 1.6027
1.6027 1.1414 1.1414 1.0023 1.0023 0.8638 0.8638 0.7809 0.7809 0.7999
0.7373 0.7373 0.6792 0.5797 0.6529 0.6293 0.6119 0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.36589581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10151017
PAW double counting = 78052.43208517 -77505.08130323
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.66902378
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84471597 eV
energy without entropy = -510.84471597 energy(sigma->0) = -510.84471597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8801
total energy-change (2. order) :-0.1332315E-05 (-0.4046455E-08)
number of electron 640.0000015 magnetization 0.0000071
augmentation part 157.6966875 magnetization 0.0000075
Broyden mixing:
rms(total) = 0.77786E-04 rms(broyden)= 0.40084E-05
rms(prec ) = 0.45315E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1771
9.7659 9.7659 7.4445 4.7745 3.4445 3.1152 2.4823 2.4823 2.0321 1.6115
1.6115 1.1823 1.1823 1.0361 0.9714 0.9714 0.8656 0.8656 0.7869 0.7869
0.7650 0.7650 0.6957 0.6741 0.5798 0.6321 0.6321 0.6155 0.5976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.36249761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10153171
PAW double counting = 78052.43375830 -77505.08291571
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.67250550
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84471730 eV
energy without entropy = -510.84471730 energy(sigma->0) = -510.84471730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7693
total energy-change (2. order) :-0.2294255E-06 (-0.1097157E-08)
number of electron 640.0000015 magnetization 0.0000041
augmentation part 157.6966897 magnetization 0.0000044
Broyden mixing:
rms(total) = 0.77716E-04 rms(broyden)= 0.22883E-05
rms(prec ) = 0.25196E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1513
9.7752 9.7752 7.4609 4.8308 3.4670 3.1723 2.5647 2.3720 2.2352 1.6152
1.6152 1.3105 1.1602 1.1602 0.9888 0.9888 0.8643 0.8643 0.7822 0.7822
0.8008 0.8008 0.7154 0.7091 0.6777 0.5799 0.6282 0.6222 0.6222 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.36340509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10153844
PAW double counting = 78052.43512586 -77505.08427867
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.67160957
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84471753 eV
energy without entropy = -510.84471753 energy(sigma->0) = -510.84471753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7016
total energy-change (2. order) :-0.5279435E-07 (-0.4541332E-09)
number of electron 640.0000015 magnetization 0.0000025
augmentation part 157.6966889 magnetization 0.0000030
Broyden mixing:
rms(total) = 0.77691E-04 rms(broyden)= 0.11759E-05
rms(prec ) = 0.13075E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1367
9.7764 9.7764 7.4803 4.8657 3.5681 3.1504 2.7938 2.3438 2.3438 1.6874
1.6874 1.6006 1.1513 1.1513 1.0095 0.9624 0.9624 0.8650 0.8650 0.7883
0.7883 0.7531 0.7531 0.7397 0.6835 0.5799 0.6546 0.6251 0.6251 0.6106
0.5960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.36271540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10153279
PAW double counting = 78052.43732330 -77505.08646168
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.67230810
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84471759 eV
energy without entropy = -510.84471759 energy(sigma->0) = -510.84471759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 40
--------------------------------------------
eigenvalue-minimisations : 6420
total energy-change (2. order) :-0.1190347E-07 (-0.3922356E-09)
number of electron 640.0000015 magnetization 0.0000021
augmentation part 157.6966903 magnetization 0.0000023
Broyden mixing:
rms(total) = 0.77685E-04 rms(broyden)= 0.67023E-06
rms(prec ) = 0.72985E-06
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1057
9.7771 9.7771 7.4874 4.8801 3.6153 3.2331 2.7835 2.3718 2.3718 1.9495
1.5876 1.5876 1.2133 1.1233 1.1233 0.9650 0.9650 0.8645 0.8645 0.7870
0.7870 0.7665 0.7517 0.7517 0.6835 0.6835 0.6249 0.6249 0.6266 0.5926
0.5778 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.36254762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10152519
PAW double counting = 78052.43698519 -77505.08612614
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.67246572
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84471760 eV
energy without entropy = -510.84471760 energy(sigma->0) = -510.84471760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5887
total energy-change (2. order) :-0.1760782E-08 (-0.3914487E-09)
number of electron 640.0000015 magnetization 0.0000021
augmentation part 157.6966903 magnetization 0.0000023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.36259007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.10152304
PAW double counting = 78052.43651618 -77505.08565856
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10417.67241970
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.84471760 eV
energy without entropy = -510.84471760 energy(sigma->0) = -510.84471760
--------------------------------------------------------------------------------------------------------
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)
1-111.9200 2-111.9213 3-111.8677 4-111.8657 5-111.9194
6-111.9205 7-111.8670 8-111.8658 9-111.9200 10-111.9213
11-111.8677 12-111.8657 13-111.9194 14-111.9205 15-111.8670
16-111.8658 17 -74.4521 18 -74.4526 19 -74.4520 20 -74.4527
21 -74.4521 22 -74.4526 23 -74.4520 24 -74.4527 25 -76.2156
26 -76.2121 27 -76.5918 28 -76.5928 29 -76.6417 30 -76.6423
31 -75.9885 32 -75.9879 33 -75.5469 34 -75.5469 35 -75.5392
36 -75.5392 37 -76.2133 38 -76.2121 39 -76.5928 40 -76.5937
41 -76.6417 42 -76.6416 43 -75.9865 44 -75.9872 45 -75.5468
46 -75.5468 47 -75.5394 48 -75.5394 49 -76.2156 50 -76.2121
51 -76.5918 52 -76.5928 53 -76.6417 54 -76.6423 55 -75.9885
56 -75.9879 57 -75.5469 58 -75.5469 59 -75.5392 60 -75.5392
61 -76.2133 62 -76.2121 63 -76.5928 64 -76.5937 65 -76.6417
66 -76.6416 67 -75.9865 68 -75.9872 69 -75.5468 70 -75.5468
71 -75.5394 72 -75.5394
E-fermi : -1.7240 XC(G=0): -4.5076 alpha+bet : -4.3546
Fermi energy: -1.7239605704
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -76.4220 1.00000
2 -76.4219 1.00000
3 -76.4216 1.00000
4 -76.4215 1.00000
5 -76.4210 1.00000
6 -76.4209 1.00000
7 -76.4206 1.00000
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250 -4.1407 1.00000
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257 -3.8688 1.00000
258 -3.8348 1.00000
259 -3.7878 1.00000
260 -3.7343 1.00000
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264 -3.5904 1.00000
265 -3.5901 1.00000
266 -3.5424 1.00000
267 -3.5416 1.00000
268 -3.5042 1.00000
269 -3.4965 1.00000
270 -3.4574 1.00000
271 -3.4568 1.00000
272 -3.3465 1.00000
273 -3.2925 1.00000
274 -3.2638 1.00000
275 -3.2535 1.00000
276 -3.2531 1.00000
277 -3.2459 1.00000
278 -3.2449 1.00000
279 -3.1962 1.00000
280 -3.1350 1.00000
281 -3.1346 1.00000
282 -3.1331 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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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) -13.29329
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 257130.57574259423.60164************ -1.58725 1286.30523 2.03574
Hartree274241.84420276008.45737************ -0.77707 756.64427 1.37222
E(xc) -3136.82448 -3136.15889 -3138.87187 -0.00328 1.45723 0.00226
Local ************************542952.62039 2.34070 -2018.45623 -3.37311
n-local 499.55149 493.81175 436.80310 -0.04576 8.04276 -0.01452
augment 2958.23737 2970.80655 2968.45085 0.00261 -1.00860 0.01272
Kinetic 9948.88852 9942.40984 9906.61026 0.10128 -35.58000 -0.11572
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -9.63638 -8.87627 -4.75189 -0.00219 1.42667 -0.03984
-------------------------------------------------------------------------------------
Total -23.75407 -19.08751 -31.12913 0.02905 -1.16867 -0.12025
in kB -13.63359 -10.95523 -17.86648 0.01667 -0.67076 -0.06902
external pressure = -14.15 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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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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-.975E+02 -.307E+01 0.497E+03 0.112E+03 0.799E+01 -.501E+03 -.140E+02 -.483E+01 0.399E+01 -.187E-06 -.374E-06 -.117E-06
-.757E+02 -.120E+03 -.450E+03 0.871E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.189E+01 -.136E-06 0.377E-06 0.618E-06
0.755E+02 -.120E+03 -.450E+03 -.870E+02 0.136E+03 0.452E+03 0.114E+02 -.155E+02 -.191E+01 0.128E-06 0.569E-06 0.656E-06
0.248E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.431E+01 0.132E+02 -.179E+02 -.529E-06 -.374E-06 0.450E-06
-.247E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 0.562E-06 -.380E-06 0.607E-06
0.111E+03 0.749E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 -.299E-06 0.954E-06 -.794E-06
-.111E+03 0.749E+02 -.157E+04 0.122E+03 -.853E+02 0.159E+04 -.107E+02 0.104E+02 -.111E+02 0.459E-06 0.816E-06 -.866E-06
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 -.404E-07 0.724E-06 0.391E-06
-.125E+03 0.796E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 0.131E-06 0.481E-06 0.379E-06
-.152E+03 0.201E+02 0.786E+03 0.168E+03 -.250E+02 -.803E+03 -.168E+02 0.485E+01 0.167E+02 0.893E-06 0.246E-06 -.363E-06
0.151E+03 0.202E+02 0.786E+03 -.168E+03 -.250E+02 -.803E+03 0.168E+02 0.484E+01 0.167E+02 -.771E-06 0.169E-06 -.287E-06
0.976E+02 -.280E+01 0.497E+03 -.112E+03 0.773E+01 -.501E+03 0.140E+02 -.485E+01 0.404E+01 0.211E-06 -.446E-06 -.182E-06
-.975E+02 -.309E+01 0.497E+03 0.112E+03 0.801E+01 -.501E+03 -.140E+02 -.484E+01 0.399E+01 -.287E-06 -.433E-06 -.198E-06
-.757E+02 -.120E+03 -.450E+03 0.872E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.188E+01 -.106E-06 0.484E-06 0.746E-06
0.755E+02 -.120E+03 -.450E+03 -.870E+02 0.135E+03 0.452E+03 0.114E+02 -.155E+02 -.191E+01 0.102E-06 0.442E-06 0.560E-06
0.247E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.431E+01 0.132E+02 -.179E+02 -.487E-06 -.384E-06 0.351E-06
-.246E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 0.520E-06 -.373E-06 0.480E-06
0.111E+03 0.748E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 -.289E-06 0.111E-05 -.104E-05
-.111E+03 0.749E+02 -.157E+04 0.122E+03 -.854E+02 0.159E+04 -.107E+02 0.104E+02 -.111E+02 0.283E-06 0.714E-06 -.935E-06
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.268E-06 0.514E-06 0.254E-06
-.125E+03 0.795E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 -.126E-07 0.379E-06 0.144E-06
-.152E+03 0.202E+02 0.786E+03 0.169E+03 -.251E+02 -.803E+03 -.168E+02 0.486E+01 0.167E+02 0.763E-06 0.216E-06 -.380E-06
0.151E+03 0.201E+02 0.786E+03 -.168E+03 -.250E+02 -.803E+03 0.168E+02 0.484E+01 0.167E+02 -.944E-06 0.201E-06 -.350E-06
0.975E+02 -.280E+01 0.497E+03 -.112E+03 0.773E+01 -.501E+03 0.140E+02 -.485E+01 0.404E+01 0.157E-06 -.352E-06 -.762E-07
-.975E+02 -.307E+01 0.497E+03 0.112E+03 0.799E+01 -.501E+03 -.140E+02 -.483E+01 0.399E+01 -.266E-06 -.419E-06 -.155E-06
-.757E+02 -.120E+03 -.450E+03 0.871E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.189E+01 -.701E-07 0.502E-06 0.532E-06
0.755E+02 -.120E+03 -.450E+03 -.870E+02 0.136E+03 0.452E+03 0.114E+02 -.155E+02 -.191E+01 0.716E-07 0.542E-06 0.622E-06
0.248E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.431E+01 0.132E+02 -.179E+02 -.492E-06 -.336E-06 0.486E-06
-.247E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 0.510E-06 -.348E-06 0.438E-06
0.111E+03 0.749E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 -.252E-06 0.101E-05 -.115E-05
-.111E+03 0.749E+02 -.157E+04 0.122E+03 -.853E+02 0.159E+04 -.107E+02 0.104E+02 -.111E+02 0.302E-06 0.106E-05 -.966E-06
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.491E-08 0.448E-06 0.265E-06
-.125E+03 0.796E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 0.825E-07 0.494E-06 0.176E-06
-.152E+03 0.201E+02 0.786E+03 0.168E+03 -.250E+02 -.803E+03 -.168E+02 0.485E+01 0.167E+02 0.911E-06 0.210E-06 -.337E-06
0.151E+03 0.202E+02 0.786E+03 -.168E+03 -.250E+02 -.803E+03 0.168E+02 0.484E+01 0.167E+02 -.814E-06 0.213E-06 -.356E-06
0.976E+02 -.280E+01 0.497E+03 -.112E+03 0.773E+01 -.501E+03 0.140E+02 -.485E+01 0.404E+01 0.222E-06 -.393E-06 -.194E-06
-.975E+02 -.309E+01 0.497E+03 0.112E+03 0.801E+01 -.501E+03 -.140E+02 -.484E+01 0.399E+01 -.256E-06 -.367E-06 -.278E-06
-.757E+02 -.120E+03 -.450E+03 0.872E+02 0.135E+03 0.452E+03 -.114E+02 -.155E+02 -.188E+01 -.126E-06 0.466E-06 0.588E-06
0.755E+02 -.120E+03 -.450E+03 -.870E+02 0.135E+03 0.452E+03 0.114E+02 -.155E+02 -.191E+01 0.101E-06 0.586E-06 0.617E-06
0.247E+02 0.102E+03 -.830E+03 -.291E+02 -.115E+03 0.848E+03 0.431E+01 0.132E+02 -.179E+02 -.490E-06 -.306E-06 0.418E-06
-.246E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.433E+01 0.132E+02 -.179E+02 0.544E-06 -.308E-06 0.410E-06
0.111E+03 0.748E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 -.351E-06 0.102E-05 -.107E-05
-.111E+03 0.749E+02 -.157E+04 0.122E+03 -.854E+02 0.159E+04 -.107E+02 0.104E+02 -.111E+02 0.388E-06 0.105E-05 -.986E-06
0.125E+03 0.798E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.109E+02 0.109E+02 0.952E+01 0.186E-06 0.544E-06 0.723E-07
-.125E+03 0.795E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.109E+02 0.109E+02 0.952E+01 0.487E-07 0.664E-06 0.354E-07
-----------------------------------------------------------------------------------------------
0.292E+00 -.572E+02 -.326E+01 -.284E-13 0.142E-11 0.523E-11 -.292E+00 0.572E+02 0.326E+01 -.103E-05 -.130E-04 -.286E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51898 2.41057 7.01110 -0.007039 -0.016935 -0.009264
2.57905 5.09676 7.01166 0.005408 -0.015905 -0.009745
10.66929 3.48280 1.02544 0.001133 0.013935 -0.001517
2.82629 0.79691 1.02511 -0.003823 0.013259 0.000684
0.12047 2.41051 7.01107 -0.009387 -0.015028 -0.009217
7.97757 5.09677 7.01157 0.007932 -0.015049 -0.009982
5.27062 3.48275 1.02544 0.001677 0.015553 0.000351
8.22493 0.79694 1.02501 -0.006194 0.012767 -0.000240
5.51898 7.78307 7.01110 -0.007039 -0.016935 -0.009264
2.57905 10.46926 7.01166 0.005408 -0.015905 -0.009745
10.66929 8.85530 1.02544 0.001133 0.013935 -0.001517
2.82629 6.16941 1.02511 -0.003823 0.013259 0.000684
0.12047 7.78301 7.01107 -0.009387 -0.015028 -0.009217
7.97757 10.46927 7.01157 0.007932 -0.015049 -0.009982
5.27062 8.85525 1.02544 0.001677 0.015553 0.000351
8.22493 6.16944 1.02501 -0.006194 0.012767 -0.000240
2.84749 2.89789 4.03974 0.014024 0.005946 -0.010230
5.25023 0.21203 4.04024 -0.010655 0.004389 -0.015620
8.24620 2.89795 4.03956 0.008952 0.008626 -0.003122
10.64877 0.21219 4.03999 -0.016864 0.000650 0.004700
2.84749 8.27039 4.03974 0.014024 0.005946 -0.010230
5.25023 5.58453 4.04024 -0.010655 0.004389 -0.015620
8.24620 8.27045 4.03956 0.008952 0.008626 -0.003122
10.64877 5.58469 4.03999 -0.016864 0.000650 0.004700
0.95441 5.16964 2.69208 0.010230 0.001956 0.004661
1.74307 2.48367 2.69225 0.003970 0.001630 0.007578
3.79219 0.85560 3.08887 0.002957 -0.000477 -0.001651
4.30646 3.54079 3.08936 -0.010837 0.014489 0.000175
0.61052 1.62843 4.92782 -0.008638 -0.012574 -0.015782
2.08978 4.31408 4.92781 0.005077 -0.000478 -0.014653
4.81034 4.48488 5.41130 0.000042 -0.000637 0.012362
3.28934 1.79909 5.41101 -0.002314 -0.008483 0.012721
0.70724 0.47990 7.61467 0.008473 -0.010539 0.010503
1.99228 3.16593 7.61470 -0.005048 -0.006032 0.009832
3.34889 4.20947 0.48123 0.000792 0.000022 0.005650
4.74764 1.52232 0.48094 0.005778 0.011389 0.004004
6.35306 5.16956 2.69186 0.004188 0.004112 0.012004
7.14162 2.48373 2.69225 0.004347 0.000936 0.006977
9.19076 0.85572 3.08872 0.002451 -0.000719 -0.004012
9.70506 3.54095 3.08929 -0.008580 0.014189 -0.003061
6.00918 1.62838 4.92787 -0.010428 -0.012904 -0.014329
7.48837 4.31418 4.92771 0.004711 -0.002071 -0.016164
10.20878 4.48488 5.41132 0.003226 0.005183 0.004855
8.68805 1.79914 5.41087 -0.003353 -0.007389 0.011243
6.10588 0.47990 7.61475 0.006071 -0.008811 0.010369
7.39093 3.16596 7.61456 -0.006850 -0.007357 0.009973
8.74754 4.20951 0.48113 0.001507 -0.000195 0.005741
10.14626 1.52234 0.48087 0.007063 0.012552 0.004208
0.95441 10.54214 2.69208 0.010230 0.001956 0.004661
1.74307 7.85617 2.69225 0.003970 0.001630 0.007578
3.79219 6.22810 3.08887 0.002957 -0.000477 -0.001651
4.30646 8.91329 3.08936 -0.010837 0.014489 0.000175
0.61052 7.00093 4.92782 -0.008638 -0.012574 -0.015782
2.08978 9.68658 4.92781 0.005077 -0.000478 -0.014653
4.81034 9.85738 5.41130 0.000042 -0.000637 0.012362
3.28934 7.17159 5.41101 -0.002314 -0.008483 0.012721
0.70724 5.85240 7.61467 0.008473 -0.010539 0.010503
1.99228 8.53843 7.61470 -0.005048 -0.006032 0.009832
3.34889 9.58197 0.48123 0.000792 0.000022 0.005650
4.74764 6.89482 0.48094 0.005778 0.011389 0.004004
6.35306 10.54206 2.69186 0.004188 0.004112 0.012004
7.14162 7.85623 2.69225 0.004347 0.000936 0.006977
9.19076 6.22822 3.08872 0.002451 -0.000719 -0.004012
9.70506 8.91345 3.08929 -0.008580 0.014189 -0.003061
6.00918 7.00088 4.92787 -0.010428 -0.012904 -0.014329
7.48837 9.68668 4.92771 0.004711 -0.002071 -0.016164
10.20878 9.85738 5.41132 0.003226 0.005183 0.004855
8.68805 7.17164 5.41087 -0.003353 -0.007389 0.011243
6.10588 5.85240 7.61475 0.006071 -0.008811 0.010369
7.39093 8.53846 7.61456 -0.006850 -0.007357 0.009973
8.74754 9.58201 0.48113 0.001507 -0.000195 0.005741
10.14626 6.89484 0.48087 0.007063 0.012552 0.004208
-----------------------------------------------------------------------------------
total drift: -0.000116 0.000072 0.001874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -524.1380106485 eV
energy without entropy= -524.1380106485 energy(sigma->0) = -524.13801065
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.117
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 2.843 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 4.117
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 2.843 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 106051. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14016. kBytes
fftplans : 12038. kBytes
grid : 13314. kBytes
one-center: 186. kBytes
wavefun : 36497. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2869.749
User time (sec): 2734.348
System time (sec): 135.401
Elapsed time (sec): 2874.235
Maximum memory used (kb): 221448.
Average memory used (kb): N/A
Minor page faults: 103238
Major page faults: 0
Voluntary context switches: 8629