./Stage_1/DFT OUTCAR.out output for 1004: Bi2WO6_1_001_HSE06
Status:
terminated
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 20:01:20
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_HSE06
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = All
TIME = 0.4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 480
ICHARG = 1
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.46 1.30 0.73
NPAR = 96
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE W_sv 04Sep2015
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Bi_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE W_sv 04Sep2015
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Bi_d 06Sep2000 :
energy of atom 1 EATOM=-1959.2045
kinetic energy error for atom= 0.0072 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0065 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Bi2WO6_1_001_HSE06
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.511 0.225 0.291- 46 2.10 45 2.11 41 2.29
2 0.239 0.475 0.291- 57 2.10 34 2.11 30 2.29
3 0.989 0.324 0.042- 48 2.10 47 2.12 40 2.29 25 2.61
4 0.261 0.074 0.042- 59 2.10 36 2.12 27 2.29 26 2.61
5 0.011 0.225 0.291- 34 2.10 33 2.11 29 2.29
6 0.739 0.475 0.291- 69 2.10 46 2.11 42 2.29
7 0.489 0.324 0.042- 36 2.10 35 2.12 28 2.29 37 2.61
8 0.761 0.074 0.042- 71 2.10 48 2.12 39 2.29 38 2.61
9 0.511 0.725 0.291- 70 2.10 69 2.11 65 2.29
10 0.239 0.975 0.291- 33 2.10 58 2.11 54 2.29
11 0.989 0.824 0.042- 72 2.10 71 2.12 64 2.29 49 2.61
12 0.261 0.574 0.042- 35 2.10 60 2.12 51 2.29 50 2.61
13 0.011 0.725 0.291- 58 2.10 57 2.11 53 2.29
14 0.739 0.975 0.291- 45 2.10 70 2.11 66 2.29
15 0.489 0.824 0.042- 60 2.10 59 2.12 52 2.29 61 2.61
16 0.761 0.574 0.042- 47 2.10 72 2.12 63 2.29 62 2.61
17 0.264 0.269 0.168- 26 1.79 32 1.82 30 1.83 28 1.86 27 2.43
18 0.486 0.019 0.168- 61 1.79 55 1.82 41 1.83 27 1.86 52 2.43
19 0.764 0.269 0.168- 38 1.79 44 1.82 42 1.83 40 1.86 39 2.43
20 0.986 0.019 0.168- 49 1.79 67 1.82 29 1.83 39 1.86 64 2.43
21 0.264 0.769 0.168- 50 1.79 56 1.82 54 1.83 52 1.86 51 2.43
22 0.486 0.519 0.168- 37 1.79 31 1.82 65 1.83 51 1.86 28 2.43
23 0.764 0.769 0.168- 62 1.79 68 1.82 66 1.83 64 1.86 63 2.43
24 0.986 0.519 0.168- 25 1.79 43 1.82 53 1.83 63 1.86 40 2.43
25 0.088 0.482 0.112- 24 1.79 3 2.61
26 0.162 0.232 0.112- 17 1.79 4 2.61
27 0.352 0.080 0.128- 18 1.86 4 2.29 17 2.43
28 0.398 0.330 0.128- 17 1.86 7 2.29 22 2.43
29 0.057 0.151 0.205- 20 1.83 5 2.29
30 0.193 0.401 0.205- 17 1.83 2 2.29
31 0.445 0.418 0.225- 22 1.82
32 0.305 0.168 0.225- 17 1.82
33 0.065 0.045 0.316- 10 2.10 5 2.11
34 0.185 0.295 0.316- 5 2.10 2 2.11
35 0.310 0.391 0.020- 12 2.10 7 2.12
36 0.440 0.141 0.020- 7 2.10 4 2.12
37 0.588 0.482 0.112- 22 1.79 7 2.61
38 0.662 0.232 0.112- 19 1.79 8 2.61
39 0.852 0.080 0.128- 20 1.86 8 2.29 19 2.43
40 0.898 0.330 0.128- 19 1.86 3 2.29 24 2.43
41 0.557 0.151 0.205- 18 1.83 1 2.29
42 0.693 0.401 0.205- 19 1.83 6 2.29
43 0.945 0.418 0.225- 24 1.82
44 0.805 0.168 0.225- 19 1.82
45 0.565 0.045 0.316- 14 2.10 1 2.11
46 0.685 0.295 0.316- 1 2.10 6 2.11
47 0.810 0.391 0.020- 16 2.10 3 2.12
48 0.940 0.141 0.020- 3 2.10 8 2.12
49 0.088 0.982 0.112- 20 1.79 11 2.61
50 0.162 0.732 0.112- 21 1.79 12 2.61
51 0.352 0.580 0.128- 22 1.86 12 2.29 21 2.43
52 0.398 0.830 0.128- 21 1.86 15 2.29 18 2.43
53 0.057 0.651 0.205- 24 1.83 13 2.29
54 0.193 0.901 0.205- 21 1.83 10 2.29
55 0.445 0.918 0.225- 18 1.82
56 0.305 0.668 0.225- 21 1.82
57 0.065 0.545 0.316- 2 2.10 13 2.11
58 0.185 0.795 0.316- 13 2.10 10 2.11
59 0.310 0.891 0.020- 4 2.10 15 2.12
60 0.440 0.641 0.020- 15 2.10 12 2.12
61 0.588 0.982 0.112- 18 1.79 15 2.61
62 0.662 0.732 0.112- 23 1.79 16 2.61
63 0.852 0.580 0.128- 24 1.86 16 2.29 23 2.43
64 0.898 0.830 0.128- 23 1.86 11 2.29 20 2.43
65 0.557 0.651 0.205- 22 1.83 9 2.29
66 0.693 0.901 0.205- 23 1.83 14 2.29
67 0.945 0.918 0.225- 20 1.82
68 0.805 0.668 0.225- 23 1.82
69 0.565 0.545 0.316- 6 2.10 9 2.11
70 0.685 0.795 0.316- 9 2.10 14 2.11
71 0.810 0.891 0.020- 8 2.10 11 2.12
72 0.940 0.641 0.020- 11 2.10 16 2.12
LATTYP: Found a simple orthorhombic cell.
ALAT = 10.7450000000
B/A-ratio = 1.0048580735
C/A-ratio = 2.2393113076
Lattice vectors:
A1 = ( 0.0000000000, -10.7450000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1395.7527
direct lattice vectors reciprocal lattice vectors
0.000000000 -5.372500000 0.000000000 0.000000000 -0.186133085 0.000000000
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
5.372500000 10.797200000 24.061400000 0.186133085 0.092616604 0.041560341
position of ions in fractional coordinates (direct lattice)
0.550079860 0.511071440 0.291483260
0.050115060 0.238924060 0.291482540
0.352494560 0.988605140 0.042428880
0.852523080 0.261368250 0.042403340
0.550126040 0.011064690 0.291467810
0.050123720 0.738936100 0.291468720
0.352533220 0.488615060 0.042409890
0.852493160 0.761390770 0.042417670
0.461557140 0.264046420 0.167969390
0.961522480 0.485953580 0.167984650
0.461780980 0.764198520 0.167963220
0.961671740 0.985818920 0.167958510
0.036494340 0.088108210 0.111718230
0.536490800 0.161880890 0.111698120
0.839322600 0.351592320 0.128313560
0.339369640 0.398358770 0.128330090
0.698906660 0.056656870 0.204815630
0.198977540 0.193359740 0.204814680
0.164742960 0.444775070 0.225470860
0.664785320 0.305247780 0.225465470
0.910700660 0.065247480 0.315878960
0.410701760 0.184760810 0.315883280
0.217095320 0.310441840 0.020278660
0.717078880 0.439551200 0.020283160
0.036502560 0.588109250 0.111699790
0.536507620 0.661873200 0.111697890
0.839249000 0.851567420 0.128324400
0.339244120 0.898375370 0.128340560
0.698948580 0.556662050 0.204806620
0.198901080 0.693350910 0.204824470
0.164706960 0.944753300 0.225452460
0.664737160 0.805258600 0.225438550
0.910718980 0.565251020 0.315880870
0.410685920 0.684764590 0.315875750
0.217100640 0.810452350 0.020274240
0.717089860 0.939548000 0.020275830
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 17
10 18
11 19
12 20
13 49
14 26
15 27
16 28
17 29
18 30
19 31
20 32
21 33
22 34
23 35
24 36
25 61
26 38
27 39
28 40
29 41
30 42
31 43
32 44
33 45
34 46
35 47
36 48
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.046308302 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.046533271 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041560341 0.000000000 0.000000000 1.000000000
Length of vectors
0.046308302 0.046533271 0.041560341
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.046308 0.000000 0.000000 1.000000
0.000000 0.046533 0.000000 1.000000
0.046308 0.046533 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 480
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 349920
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 57434
dimension x,y,z NGX = 54 NGY = 54 NGZ = 120
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 240
support grid NGXF= 216 NGYF= 216 NGZF= 480
ions per type = 16 8 48
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.35, 8.29 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.63, 16.71, 16.58 a.u.
SYSTEM = Bi2WO6_1_001_HSE06
POSCAR = Bi2WO6_1_001_HSE06
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 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= 0 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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 = 58 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 = 0.52E-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 = T 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
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
preconditioned conjugated gradient
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 160
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
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
old parameters found on file WAVECAR:
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
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04630830 0.00000000 0.00000000 0.250
0.00000000 0.04653327 0.00000000 0.250
0.04630830 0.04653327 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.51107144 0.22496007 0.29148326
0.23892406 0.47494247 0.29148254
0.98860514 0.32375272 0.04242888
0.26136825 0.07373846 0.04240334
0.01106469 0.22493698 0.29146781
0.73893610 0.47493814 0.29146872
0.48861506 0.32373339 0.04240989
0.76139077 0.07375342 0.04241767
0.51107144 0.72496007 0.29148326
0.23892406 0.97494247 0.29148254
0.98860514 0.82375272 0.04242888
0.26136825 0.57373846 0.04240334
0.01106469 0.72493698 0.29146781
0.73893610 0.97493814 0.29146872
0.48861506 0.82373339 0.04240989
0.76139077 0.57375342 0.04241767
0.26404642 0.26922143 0.16796939
0.48595358 0.01923876 0.16798465
0.76419852 0.26910951 0.16796322
0.98581892 0.01916413 0.16795851
0.26404642 0.76922143 0.16796939
0.48595358 0.51923876 0.16798465
0.76419852 0.76910951 0.16796322
0.98581892 0.51916413 0.16795851
0.08810821 0.48175283 0.11171823
0.16188089 0.23175460 0.11169812
0.35159232 0.08033870 0.12831356
0.39835877 0.33031518 0.12833009
0.05665687 0.15054667 0.20481563
0.19335974 0.40051123 0.20481468
0.44477507 0.41762852 0.22547086
0.30524778 0.16760734 0.22546547
0.06524748 0.04464967 0.31587896
0.18476081 0.29464912 0.31588328
0.31044184 0.39145234 0.02027866
0.43955120 0.14146056 0.02028316
0.58810925 0.48174872 0.11169979
0.66187320 0.23174619 0.11169789
0.85156742 0.08037550 0.12832440
0.89837537 0.33037794 0.12834056
0.55666205 0.15052571 0.20480662
0.69335091 0.40054946 0.20482447
0.94475330 0.41764652 0.22545246
0.80525860 0.16763142 0.22543855
0.56525102 0.04464051 0.31588087
0.68476459 0.29465704 0.31587575
0.81045235 0.39144968 0.02027424
0.93954800 0.14145507 0.02027583
0.08810821 0.98175283 0.11171823
0.16188089 0.73175460 0.11169812
0.35159232 0.58033870 0.12831356
0.39835877 0.83031518 0.12833009
0.05665687 0.65054667 0.20481563
0.19335974 0.90051123 0.20481468
0.44477507 0.91762852 0.22547086
0.30524778 0.66760734 0.22546547
0.06524748 0.54464967 0.31587896
0.18476081 0.79464912 0.31588328
0.31044184 0.89145234 0.02027866
0.43955120 0.64146056 0.02028316
0.58810925 0.98174872 0.11169979
0.66187320 0.73174619 0.11169789
0.85156742 0.58037550 0.12832440
0.89837537 0.83037794 0.12834056
0.55666205 0.65052571 0.20480662
0.69335091 0.90054946 0.20482447
0.94475330 0.91764652 0.22545246
0.80525860 0.66763142 0.22543855
0.56525102 0.54464051 0.31588087
0.68476459 0.79465704 0.31587575
0.81045235 0.89144968 0.02027424
0.93954800 0.64145507 0.02027583
position of ions in cartesian coordinates (Angst):
5.51814055 2.41719595 7.01349531
2.57971086 5.10325684 7.01347799
10.67416742 3.47872298 1.02089825
2.82204527 0.79231975 1.02028373
0.11946767 2.41694785 7.01312356
7.97844086 5.10321031 7.01314546
5.27567453 3.47851528 1.02044133
8.22088842 0.79248050 1.02062852
5.51814055 7.78969595 7.01349531
2.57971086 10.47575684 7.01347799
10.67416742 8.85122298 1.02089825
2.82204527 6.16481975 1.02028373
0.11946767 7.78944785 7.01312356
7.97844086 10.47571031 7.01314546
5.27567453 8.85101528 1.02044133
8.22088842 6.16498050 1.02062852
2.85096201 2.89278427 4.04157868
5.24693799 0.20672048 4.04194586
8.25120426 2.89158168 4.04143022
10.64408404 0.20591858 4.04131689
2.85096201 8.26528427 4.04157868
5.24693799 5.57922048 4.04194586
8.25120426 8.26408168 4.04143022
10.64408404 5.57841858 4.04131689
0.95132197 5.17643416 2.68809702
1.74786035 2.49020318 2.68761314
3.79621260 0.86323933 3.08740389
4.30115931 3.54923661 3.08780163
0.61173556 1.61762397 4.92815080
2.08774378 4.30349317 4.92812794
4.80232539 4.48741845 5.42514455
3.29582133 1.80094087 5.42501486
0.70449009 0.47976070 7.60049001
1.99489942 3.16600479 7.60059395
3.35190263 4.20615539 0.48793295
4.74592222 1.51999372 0.48804123
6.34993319 5.17639000 2.68765333
7.14637732 2.49011281 2.68760761
9.19454375 0.86363475 3.08766472
9.69993854 3.54991097 3.08805355
6.01039149 1.61739875 4.92793401
7.48624845 4.30390395 4.92836350
10.20069033 4.48761186 5.42470182
8.69453816 1.80119961 5.42436713
6.10312831 0.47966228 7.60053597
7.39354023 3.16608989 7.60041277
8.75061611 4.20612681 0.48782660
10.14448767 1.51993473 0.48786486
0.95132197 10.54893416 2.68809702
1.74786035 7.86270318 2.68761314
3.79621260 6.23573933 3.08740389
4.30115931 8.92173661 3.08780163
0.61173556 6.99012397 4.92815080
2.08774378 9.67599317 4.92812794
4.80232539 9.85991845 5.42514455
3.29582133 7.17344087 5.42501486
0.70449009 5.85226070 7.60049001
1.99489942 8.53850479 7.60059395
3.35190263 9.57865539 0.48793295
4.74592222 6.89249372 0.48804123
6.34993319 10.54889000 2.68765333
7.14637732 7.86261281 2.68760761
9.19454375 6.23613475 3.08766472
9.69993854 8.92241097 3.08805355
6.01039149 6.98989875 4.92793401
7.48624845 9.67640395 4.92836350
10.20069033 9.86011186 5.42470182
8.69453816 7.17369961 5.42436713
6.10312831 5.85216228 7.60053597
7.39354023 8.53858989 7.60041277
8.75061611 9.57862681 0.48782660
10.14448767 6.89243473 0.48786486
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50743
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 50744
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 50700
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 50644
maximum and minimum number of plane-waves per node : 4258 4186
maximum number of plane-waves: 50744
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 39
IXMIN= -18 IYMIN= -18 IZMIN= -39
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 72 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 156086. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12280. kBytes
fftplans : 6527. kBytes
grid : 7193. kBytes
one-center: 186. kBytes
wavefun : 99900. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 79
(NGX =108 NGY =108 NGZ =240)
gives a total of 96775 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 640.0000000 magnetization 72.0000000
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2107 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
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 : 0
total energy-change (2. order) :-0.4894725E+03 (-0.1457245E+02)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7259514 magnetization 0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286940.76062331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.93312283
PAW double counting = 77903.33734918 -77357.08034219
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10374.43692722
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -489.47252340 eV
energy without entropy = -489.47252340 energy(sigma->0) = -489.47252340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1456151E+02 (-0.3708384E+01)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.6564009 magnetization -0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286891.94105107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.22049137
PAW double counting = 77930.60824531 -77383.80967032
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10437.64694329
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -504.03403069 eV
energy without entropy = -504.03403069 energy(sigma->0) = -504.03403069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3708337E+01 (-0.1320905E+01)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.6834489 magnetization -0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286924.39392996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.59487745
PAW double counting = 77964.64114948 -77417.37028700
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10409.74907456
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -507.74236728 eV
energy without entropy = -507.74236728 energy(sigma->0) = -507.74236728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1320436E+01 (-0.8607630E+00)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7163382 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286942.57667015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98528822
PAW double counting = 77959.45163358 -77412.12700166
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10393.33095026
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -509.06280297 eV
energy without entropy = -509.06280297 energy(sigma->0) = -509.06280297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8604596E+00 (-0.4936319E+00)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7232245 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286948.63472496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.19906240
PAW double counting = 77940.87494474 -77393.49326627
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10388.40417579
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -509.92326257 eV
energy without entropy = -509.92326257 energy(sigma->0) = -509.92326257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4936074E+00 (-0.2455762E+00)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7125750 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286942.54749068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11522216
PAW double counting = 77922.43167758 -77374.98269481
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10394.96848153
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.41686999 eV
energy without entropy = -510.41686999 energy(sigma->0) = -510.41686999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2455837E+00 (-0.1259180E+00)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7037666 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286936.30853049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.96917305
PAW double counting = 77915.89190091 -77368.42085633
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10401.32903812
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.66245367 eV
energy without entropy = -510.66245367 energy(sigma->0) = -510.66245367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1259195E+00 (-0.5601905E-01)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7043168 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286935.73282348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.92576688
PAW double counting = 77918.23065693 -77370.75091370
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10401.99595711
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.78837318 eV
energy without entropy = -510.78837318 energy(sigma->0) = -510.78837318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5601924E-01 (-0.2417740E-01)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7072122 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.47751429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97000948
PAW double counting = 77921.90350055 -77374.39497479
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.38031067
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.84439242 eV
energy without entropy = -510.84439242 energy(sigma->0) = -510.84439242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2417794E-01 (-0.9141378E-02)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7076190 magnetization -0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286939.52602011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.99438929
PAW double counting = 77922.13778679 -77374.60172369
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10398.40789995
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.86857036 eV
energy without entropy = -510.86857036 energy(sigma->0) = -510.86857036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9141410E-02 (-0.3182535E-02)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7068028 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.46505295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98113794
PAW double counting = 77920.18539804 -77372.64058582
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.47350629
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.87771177 eV
energy without entropy = -510.87771177 energy(sigma->0) = -510.87771177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3182585E-02 (-0.1345469E-02)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7066153 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286937.77735146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97242543
PAW double counting = 77918.96036277 -77371.41898150
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10400.15224690
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88089435 eV
energy without entropy = -510.88089435 energy(sigma->0) = -510.88089435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1345759E-02 (-0.5669568E-03)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7069066 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.03066703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97730582
PAW double counting = 77918.69090863 -77371.15317316
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.90151168
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88224011 eV
energy without entropy = -510.88224011 energy(sigma->0) = -510.88224011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5669552E-03 (-0.2912943E-03)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7069570 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.37375435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.98157455
PAW double counting = 77918.67705117 -77371.13817982
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.56439593
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88280707 eV
energy without entropy = -510.88280707 energy(sigma->0) = -510.88280707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2911063E-03 (-0.1391404E-03)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7068093 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.28766787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97945932
PAW double counting = 77918.51328736 -77370.97097463
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.65209965
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88309817 eV
energy without entropy = -510.88309817 energy(sigma->0) = -510.88309817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1392139E-03 (-0.5356531E-04)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7067974 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.15330820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97783543
PAW double counting = 77918.41583715 -77370.87170328
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.78679580
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88323739 eV
energy without entropy = -510.88323739 energy(sigma->0) = -510.88323739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5362273E-04 (-0.1863401E-04)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7068350 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.23887127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97914836
PAW double counting = 77918.48380162 -77370.93993530
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.70233173
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88329101 eV
energy without entropy = -510.88329101 energy(sigma->0) = -510.88329101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1860404E-04 (-0.5694742E-05)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7068242 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.28182767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97967484
PAW double counting = 77918.53319950 -77370.98989572
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.65935786
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88330961 eV
energy without entropy = -510.88330961 energy(sigma->0) = -510.88330961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5684677E-05 (-0.1818067E-05)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7068080 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.23875827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97922396
PAW double counting = 77918.52702862 -77370.98383462
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.70187229
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88331530 eV
energy without entropy = -510.88331530 energy(sigma->0) = -510.88331530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1834924E-05 (-0.6527528E-06)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7068050 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.23447265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97913653
PAW double counting = 77918.53348045 -77370.99031841
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.70604035
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88331713 eV
energy without entropy = -510.88331713 energy(sigma->0) = -510.88331713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6590853E-06 (-0.2624188E-06)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7068010 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.24820800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97925733
PAW double counting = 77918.54689436 -77371.00377026
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.69238852
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88331779 eV
energy without entropy = -510.88331779 energy(sigma->0) = -510.88331779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2587476E-06 (-0.9431425E-07)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7067940 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.24523190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97925297
PAW double counting = 77918.54840919 -77371.00527459
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.69537102
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88331805 eV
energy without entropy = -510.88331805 energy(sigma->0) = -510.88331805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9567884E-07 (-0.3513179E-07)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7067909 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.24228172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97922555
PAW double counting = 77918.54569264 -77371.00254476
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.69830715
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88331815 eV
energy without entropy = -510.88331815 energy(sigma->0) = -510.88331815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3528839E-07 (-0.1777919E-07)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 157.7067898 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.24401761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97924486
PAW double counting = 77918.54544498 -77371.00228733
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.69660038
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88331818 eV
energy without entropy = -510.88331818 energy(sigma->0) = -510.88331818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1802982E-07 (-0.8757339E-08)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7067880 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.24518480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97926118
PAW double counting = 77918.54528277 -77371.00211137
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.69546328
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88331820 eV
energy without entropy = -510.88331820 energy(sigma->0) = -510.88331820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8600182E-08 (-0.1399445E-08)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 157.7067872 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.24444089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2596.97925140
PAW double counting = 77918.54361992 -77371.00043365
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10399.69621228
atomic energy EATOM = 67020.37147523
---------------------------------------------------
free energy TOTEN = -510.88331821 eV
energy without entropy = -510.88331821 energy(sigma->0) = -510.88331821
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.9105
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)
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6-111.8794 7-111.8650 8-111.8675 9-111.8807 10-111.8795
11-111.8685 12-111.8652 13-111.8808 14-111.8794 15-111.8650
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66 -76.6012 67 -75.9349 68 -75.9377 69 -75.5046 70 -75.5063
71 -75.5402 72 -75.5403
E-fermi : -1.4703 XC(G=0): -4.5463 alpha+bet : -4.3546
Fermi energy: -1.4703268638
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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355 2.6269 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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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) -13.28529
E6 (eV) : -7.4799
E8 (eV) : -5.8054
% E8 : 43.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257144.73726259399.97010************ 0.46014 1289.16390 -0.11545
Hartree274257.02610275998.50263************ 0.12565 757.91789 0.02378
E(xc) -3136.64005 -3136.00514 -3138.79994 0.00078 1.45814 -0.00031
Local ************************543000.30462 -0.55895 -2022.04754 0.04544
n-local 500.32591 493.87378 434.88588 0.01427 8.10103 0.01668
augment 2958.52153 2971.16805 2968.44463 -0.00586 -1.12033 0.00361
Kinetic 9947.09417 9940.91565 9906.99569 0.01236 -36.17425 -0.00262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -7.99119 -6.80320 -3.04300 -0.00211 2.11358 -0.03150
-------------------------------------------------------------------------------------
Total -21.96209 -17.53006 -31.28126 0.04627 -0.58756 -0.06035
in kB -12.60509 -10.06133 -17.95380 0.02656 -0.33723 -0.03464
external pressure = -13.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.242E+03 -.103E+03 -.331E+04 -.255E+03 0.109E+03 0.331E+04 0.131E+02 -.603E+01 -.472E+01
-.242E+03 -.103E+03 -.331E+04 0.255E+03 0.109E+03 0.331E+04 -.131E+02 -.603E+01 -.472E+01
-.265E+03 -.509E+02 0.335E+04 0.278E+03 0.565E+02 -.335E+04 -.131E+02 -.558E+01 0.561E+01
0.265E+03 -.510E+02 0.335E+04 -.278E+03 0.565E+02 -.335E+04 0.131E+02 -.558E+01 0.562E+01
0.242E+03 -.103E+03 -.331E+04 -.255E+03 0.109E+03 0.331E+04 0.131E+02 -.603E+01 -.472E+01
-.242E+03 -.103E+03 -.331E+04 0.255E+03 0.109E+03 0.331E+04 -.131E+02 -.604E+01 -.472E+01
-.265E+03 -.511E+02 0.335E+04 0.278E+03 0.567E+02 -.335E+04 -.131E+02 -.558E+01 0.561E+01
0.265E+03 -.508E+02 0.335E+04 -.278E+03 0.564E+02 -.335E+04 0.131E+02 -.558E+01 0.562E+01
0.242E+03 -.103E+03 -.331E+04 -.255E+03 0.109E+03 0.331E+04 0.131E+02 -.603E+01 -.472E+01
-.242E+03 -.103E+03 -.331E+04 0.255E+03 0.109E+03 0.331E+04 -.131E+02 -.603E+01 -.472E+01
-.265E+03 -.509E+02 0.335E+04 0.278E+03 0.565E+02 -.335E+04 -.131E+02 -.558E+01 0.561E+01
0.265E+03 -.510E+02 0.335E+04 -.278E+03 0.565E+02 -.335E+04 0.131E+02 -.558E+01 0.562E+01
0.242E+03 -.103E+03 -.331E+04 -.255E+03 0.109E+03 0.331E+04 0.131E+02 -.603E+01 -.472E+01
-.242E+03 -.103E+03 -.331E+04 0.255E+03 0.109E+03 0.331E+04 -.131E+02 -.604E+01 -.472E+01
-.265E+03 -.511E+02 0.335E+04 0.278E+03 0.567E+02 -.335E+04 -.131E+02 -.558E+01 0.561E+01
0.265E+03 -.508E+02 0.335E+04 -.278E+03 0.564E+02 -.335E+04 0.131E+02 -.558E+01 0.562E+01
0.491E+02 -.207E+01 -.266E+02 -.492E+02 0.210E+01 0.266E+02 0.222E+00 -.222E+00 0.951E-01
-.490E+02 -.201E+01 -.266E+02 0.491E+02 0.205E+01 0.266E+02 -.227E+00 -.221E+00 0.978E-01
0.504E+02 -.287E+01 -.264E+02 -.506E+02 0.299E+01 0.264E+02 0.240E+00 -.230E+00 0.976E-01
-.500E+02 -.262E+01 -.263E+02 0.501E+02 0.272E+01 0.263E+02 -.240E+00 -.225E+00 0.926E-01
0.491E+02 -.207E+01 -.266E+02 -.492E+02 0.210E+01 0.266E+02 0.222E+00 -.222E+00 0.951E-01
-.490E+02 -.201E+01 -.266E+02 0.491E+02 0.205E+01 0.266E+02 -.227E+00 -.221E+00 0.978E-01
0.504E+02 -.287E+01 -.264E+02 -.506E+02 0.299E+01 0.264E+02 0.240E+00 -.230E+00 0.976E-01
-.500E+02 -.262E+01 -.263E+02 0.501E+02 0.272E+01 0.263E+02 -.240E+00 -.225E+00 0.926E-01
-.152E+03 0.191E+02 0.786E+03 0.168E+03 -.237E+02 -.803E+03 -.166E+02 0.456E+01 0.167E+02
0.151E+03 0.193E+02 0.787E+03 -.168E+03 -.240E+02 -.803E+03 0.166E+02 0.458E+01 0.167E+02
0.970E+02 -.360E+01 0.499E+03 -.111E+03 0.863E+01 -.503E+03 0.137E+02 -.493E+01 0.445E+01
-.973E+02 -.391E+01 0.499E+03 0.111E+03 0.895E+01 -.503E+03 -.137E+02 -.494E+01 0.447E+01
-.777E+02 -.120E+03 -.448E+03 0.893E+02 0.136E+03 0.451E+03 -.115E+02 -.154E+02 -.223E+01
0.776E+02 -.121E+03 -.449E+03 -.891E+02 0.137E+03 0.451E+03 0.115E+02 -.155E+02 -.227E+01
0.240E+02 0.100E+03 -.832E+03 -.283E+02 -.113E+03 0.850E+03 0.431E+01 0.127E+02 -.179E+02
-.239E+02 0.100E+03 -.832E+03 0.282E+02 -.113E+03 0.850E+03 -.430E+01 0.127E+02 -.179E+02
0.112E+03 0.747E+02 -.157E+04 -.122E+03 -.851E+02 0.158E+04 0.109E+02 0.104E+02 -.107E+02
-.112E+03 0.747E+02 -.157E+04 0.122E+03 -.852E+02 0.158E+04 -.109E+02 0.104E+02 -.107E+02
0.124E+03 0.800E+02 0.155E+04 -.135E+03 -.910E+02 -.156E+04 0.109E+02 0.110E+02 0.924E+01
-.124E+03 0.800E+02 0.155E+04 0.135E+03 -.910E+02 -.156E+04 -.109E+02 0.110E+02 0.923E+01
-.151E+03 0.194E+02 0.787E+03 0.168E+03 -.240E+02 -.803E+03 -.166E+02 0.458E+01 0.167E+02
0.152E+03 0.189E+02 0.787E+03 -.168E+03 -.235E+02 -.803E+03 0.166E+02 0.455E+01 0.166E+02
0.971E+02 -.363E+01 0.499E+03 -.111E+03 0.865E+01 -.504E+03 0.137E+02 -.492E+01 0.448E+01
-.972E+02 -.392E+01 0.499E+03 0.111E+03 0.897E+01 -.504E+03 -.137E+02 -.495E+01 0.449E+01
-.776E+02 -.121E+03 -.449E+03 0.891E+02 0.137E+03 0.451E+03 -.115E+02 -.155E+02 -.227E+01
0.776E+02 -.120E+03 -.448E+03 -.891E+02 0.136E+03 0.451E+03 0.115E+02 -.154E+02 -.221E+01
0.237E+02 0.100E+03 -.833E+03 -.280E+02 -.113E+03 0.851E+03 0.429E+01 0.127E+02 -.179E+02
-.238E+02 0.100E+03 -.833E+03 0.281E+02 -.113E+03 0.851E+03 -.429E+01 0.127E+02 -.180E+02
0.112E+03 0.746E+02 -.157E+04 -.123E+03 -.850E+02 0.158E+04 0.109E+02 0.104E+02 -.107E+02
-.112E+03 0.747E+02 -.157E+04 0.122E+03 -.852E+02 0.158E+04 -.109E+02 0.104E+02 -.107E+02
0.124E+03 0.799E+02 0.155E+04 -.135E+03 -.909E+02 -.156E+04 0.109E+02 0.110E+02 0.925E+01
-.124E+03 0.799E+02 0.155E+04 0.135E+03 -.909E+02 -.156E+04 -.109E+02 0.110E+02 0.925E+01
-.152E+03 0.191E+02 0.786E+03 0.168E+03 -.237E+02 -.803E+03 -.166E+02 0.456E+01 0.167E+02
0.151E+03 0.193E+02 0.787E+03 -.168E+03 -.240E+02 -.803E+03 0.166E+02 0.458E+01 0.167E+02
0.970E+02 -.360E+01 0.499E+03 -.111E+03 0.863E+01 -.503E+03 0.137E+02 -.493E+01 0.445E+01
-.973E+02 -.391E+01 0.499E+03 0.111E+03 0.895E+01 -.503E+03 -.137E+02 -.494E+01 0.447E+01
-.777E+02 -.120E+03 -.448E+03 0.893E+02 0.136E+03 0.451E+03 -.115E+02 -.154E+02 -.223E+01
0.776E+02 -.121E+03 -.449E+03 -.891E+02 0.137E+03 0.451E+03 0.115E+02 -.155E+02 -.227E+01
0.240E+02 0.100E+03 -.832E+03 -.283E+02 -.113E+03 0.850E+03 0.431E+01 0.127E+02 -.179E+02
-.239E+02 0.100E+03 -.832E+03 0.282E+02 -.113E+03 0.850E+03 -.430E+01 0.127E+02 -.179E+02
0.112E+03 0.747E+02 -.157E+04 -.122E+03 -.851E+02 0.158E+04 0.109E+02 0.104E+02 -.107E+02
-.112E+03 0.747E+02 -.157E+04 0.122E+03 -.852E+02 0.158E+04 -.109E+02 0.104E+02 -.107E+02
0.124E+03 0.800E+02 0.155E+04 -.135E+03 -.910E+02 -.156E+04 0.109E+02 0.110E+02 0.924E+01
-.124E+03 0.800E+02 0.155E+04 0.135E+03 -.910E+02 -.156E+04 -.109E+02 0.110E+02 0.923E+01
-.151E+03 0.194E+02 0.787E+03 0.168E+03 -.240E+02 -.803E+03 -.166E+02 0.458E+01 0.167E+02
0.152E+03 0.189E+02 0.787E+03 -.168E+03 -.235E+02 -.803E+03 0.166E+02 0.455E+01 0.166E+02
0.971E+02 -.363E+01 0.499E+03 -.111E+03 0.865E+01 -.504E+03 0.137E+02 -.492E+01 0.448E+01
-.972E+02 -.392E+01 0.499E+03 0.111E+03 0.897E+01 -.504E+03 -.137E+02 -.495E+01 0.449E+01
-.776E+02 -.121E+03 -.449E+03 0.891E+02 0.137E+03 0.451E+03 -.115E+02 -.155E+02 -.227E+01
0.776E+02 -.120E+03 -.448E+03 -.891E+02 0.136E+03 0.451E+03 0.115E+02 -.154E+02 -.221E+01
0.237E+02 0.100E+03 -.833E+03 -.280E+02 -.113E+03 0.851E+03 0.429E+01 0.127E+02 -.179E+02
-.238E+02 0.100E+03 -.833E+03 0.281E+02 -.113E+03 0.851E+03 -.429E+01 0.127E+02 -.180E+02
0.112E+03 0.746E+02 -.157E+04 -.123E+03 -.850E+02 0.158E+04 0.109E+02 0.104E+02 -.107E+02
-.112E+03 0.747E+02 -.157E+04 0.122E+03 -.852E+02 0.158E+04 -.109E+02 0.104E+02 -.107E+02
0.124E+03 0.799E+02 0.155E+04 -.135E+03 -.909E+02 -.156E+04 0.109E+02 0.110E+02 0.925E+01
-.124E+03 0.799E+02 0.155E+04 0.135E+03 -.909E+02 -.156E+04 -.109E+02 0.110E+02 0.925E+01
-----------------------------------------------------------------------------------------------
0.185E-01 -.518E+02 -.424E+01 0.114E-12 -.597E-12 0.455E-12 -.114E+00 0.518E+02 0.417E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51814 2.41720 7.01350 -0.043702 -0.034815 -0.050343
2.57971 5.10326 7.01348 0.048433 -0.029668 -0.050615
10.67417 3.47872 1.02090 0.007243 0.025684 0.034008
2.82205 0.79232 1.02028 0.019886 0.041028 0.079582
0.11947 2.41695 7.01312 -0.019562 -0.021670 -0.020816
7.97844 5.10321 7.01315 0.025750 -0.019500 -0.020393
5.27567 3.47852 1.02044 -0.012906 0.044407 0.081246
8.22089 0.79248 1.02063 -0.006180 0.023564 0.032584
5.51814 7.78970 7.01350 -0.043702 -0.034815 -0.050343
2.57971 10.47576 7.01348 0.048433 -0.029668 -0.050615
10.67417 8.85122 1.02090 0.007243 0.025684 0.034008
2.82205 6.16482 1.02028 0.019886 0.041028 0.079582
0.11947 7.78945 7.01312 -0.019562 -0.021670 -0.020816
7.97844 10.47571 7.01315 0.025750 -0.019500 -0.020393
5.27567 8.85102 1.02044 -0.012906 0.044407 0.081246
8.22089 6.16498 1.02063 -0.006180 0.023564 0.032584
2.85096 2.89278 4.04158 0.001796 -0.051269 0.037195
5.24694 0.20672 4.04195 -0.007769 -0.052048 0.012753
8.25120 2.89158 4.04143 -0.168549 0.080842 0.036444
10.64408 0.20592 4.04132 0.136300 0.049854 0.053417
2.85096 8.26528 4.04158 0.001796 -0.051269 0.037195
5.24694 5.57922 4.04195 -0.007769 -0.052048 0.012753
8.25120 8.26408 4.04143 -0.168549 0.080842 0.036444
10.64408 5.57842 4.04132 0.136300 0.049854 0.053417
0.95132 5.17643 2.68810 -0.014449 -0.031425 0.038329
1.74786 2.49020 2.68761 -0.007985 -0.031021 0.030252
3.79621 0.86324 3.08740 -0.050004 0.007000 0.032932
4.30116 3.54924 3.08780 0.070747 0.007127 0.026073
0.61174 1.61762 4.92815 -0.006910 0.023182 -0.037495
2.08774 4.30349 4.92813 0.018641 0.032895 -0.009628
4.80233 4.48742 5.42514 0.035889 0.006758 -0.128568
3.29582 1.80094 5.42501 -0.030533 0.013623 -0.131749
0.70449 0.47976 7.60049 -0.014360 0.004912 0.078447
1.99490 3.16600 7.60059 0.005916 -0.001794 0.076985
3.35190 4.20616 0.48793 -0.019521 0.004640 -0.046407
4.74592 1.51999 0.48804 0.005999 -0.009435 -0.047578
6.34993 5.17639 2.68765 -0.011639 -0.027928 0.039142
7.14638 2.49011 2.68761 0.012168 -0.030687 0.049435
9.19454 0.86363 3.08766 -0.045307 -0.037214 -0.007511
9.69994 3.54991 3.08805 0.066897 -0.038324 -0.010214
6.01039 1.61740 4.92793 -0.014570 0.040263 -0.004354
7.48625 4.30390 4.92836 0.017122 0.006337 -0.044144
10.20069 4.48761 5.42470 0.042688 0.002261 -0.105215
8.69454 1.80120 5.42437 -0.030917 -0.004163 -0.091870
6.10313 0.47966 7.60054 -0.011591 0.007150 0.076520
7.39354 3.16609 7.60041 0.010746 -0.002121 0.079088
8.75062 4.20613 0.48783 -0.019092 0.006467 -0.043711
10.14449 1.51993 0.48786 0.009326 -0.004912 -0.043819
0.95132 10.54893 2.68810 -0.014449 -0.031425 0.038329
1.74786 7.86270 2.68761 -0.007985 -0.031021 0.030252
3.79621 6.23574 3.08740 -0.050004 0.007000 0.032932
4.30116 8.92174 3.08780 0.070747 0.007127 0.026073
0.61174 6.99012 4.92815 -0.006910 0.023182 -0.037495
2.08774 9.67599 4.92813 0.018641 0.032895 -0.009628
4.80233 9.85992 5.42514 0.035889 0.006758 -0.128568
3.29582 7.17344 5.42501 -0.030533 0.013623 -0.131749
0.70449 5.85226 7.60049 -0.014360 0.004912 0.078447
1.99490 8.53850 7.60059 0.005916 -0.001794 0.076985
3.35190 9.57866 0.48793 -0.019521 0.004640 -0.046407
4.74592 6.89249 0.48804 0.005999 -0.009435 -0.047578
6.34993 10.54889 2.68765 -0.011639 -0.027928 0.039142
7.14638 7.86261 2.68761 0.012168 -0.030687 0.049435
9.19454 6.23613 3.08766 -0.045307 -0.037214 -0.007511
9.69994 8.92241 3.08805 0.066897 -0.038324 -0.010214
6.01039 6.98990 4.92793 -0.014570 0.040263 -0.004354
7.48625 9.67640 4.92836 0.017122 0.006337 -0.044144
10.20069 9.86011 5.42470 0.042688 0.002261 -0.105215
8.69454 7.17370 5.42437 -0.030917 -0.004163 -0.091870
6.10313 5.85216 7.60054 -0.011591 0.007150 0.076520
7.39354 8.53859 7.60041 0.010746 -0.002121 0.079088
8.75062 9.57863 0.48783 -0.019092 0.006467 -0.043711
10.14449 6.89243 0.48786 0.009326 -0.004912 -0.043819
-----------------------------------------------------------------------------------
total drift: -0.095788 -0.002077 -0.072032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -524.1686111990 eV
energy without entropy= -524.1686111990 energy(sigma->0) = -524.16861120
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
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 0.953 9.968 12.413
2 1.492 0.953 9.968 12.413
3 1.493 0.948 9.971 12.412
4 1.493 0.948 9.971 12.412
5 1.492 0.953 9.968 12.413
6 1.492 0.953 9.968 12.414
7 1.493 0.948 9.971 12.412
8 1.493 0.948 9.971 12.412
9 1.492 0.953 9.968 12.413
10 1.492 0.953 9.968 12.413
11 1.493 0.948 9.971 12.412
12 1.493 0.948 9.971 12.412
13 1.492 0.953 9.968 12.413
14 1.492 0.953 9.968 12.414
15 1.493 0.948 9.971 12.412
16 1.493 0.948 9.971 12.412
17 2.259 6.182 2.802 11.243
18 2.259 6.182 2.801 11.242
19 2.259 6.182 2.801 11.243
20 2.259 6.182 2.802 11.243
21 2.259 6.182 2.802 11.243
22 2.259 6.182 2.801 11.242
23 2.259 6.182 2.801 11.243
24 2.259 6.182 2.802 11.243
25 1.281 2.816 0.008 4.105
26 1.281 2.816 0.008 4.105
27 1.268 2.843 0.006 4.117
28 1.268 2.843 0.006 4.117
29 1.274 2.826 0.006 4.106
30 1.274 2.827 0.006 4.107
31 1.279 2.814 0.007 4.099
32 1.279 2.814 0.007 4.099
33 1.279 2.780 0.004 4.063
34 1.279 2.780 0.004 4.063
35 1.279 2.779 0.003 4.061
36 1.279 2.779 0.003 4.061
37 1.281 2.816 0.008 4.105
38 1.281 2.816 0.008 4.105
39 1.268 2.844 0.006 4.117
40 1.268 2.844 0.006 4.118
41 1.274 2.827 0.006 4.107
42 1.274 2.826 0.006 4.106
43 1.279 2.814 0.007 4.099
44 1.279 2.814 0.007 4.100
45 1.279 2.780 0.004 4.063
46 1.279 2.780 0.004 4.063
47 1.279 2.779 0.003 4.061
48 1.279 2.779 0.003 4.061
49 1.281 2.816 0.008 4.105
50 1.281 2.816 0.008 4.105
51 1.268 2.843 0.006 4.117
52 1.268 2.843 0.006 4.117
53 1.274 2.826 0.006 4.106
54 1.274 2.827 0.006 4.107
55 1.279 2.814 0.007 4.099
56 1.279 2.814 0.007 4.099
57 1.279 2.780 0.004 4.063
58 1.279 2.780 0.004 4.063
59 1.279 2.779 0.003 4.061
60 1.279 2.779 0.003 4.061
61 1.281 2.816 0.008 4.105
62 1.281 2.816 0.008 4.105
63 1.268 2.844 0.006 4.117
64 1.268 2.844 0.006 4.118
65 1.274 2.827 0.006 4.107
66 1.274 2.826 0.006 4.106
67 1.279 2.814 0.007 4.099
68 1.279 2.814 0.007 4.100
69 1.279 2.780 0.004 4.063
70 1.279 2.780 0.004 4.063
71 1.279 2.779 0.003 4.061
72 1.279 2.779 0.003 4.061
--------------------------------------------------
tot 103.23 199.53 182.19 484.96
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 156086. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12280. kBytes
fftplans : 6527. kBytes
grid : 7193. kBytes
one-center: 186. kBytes
wavefun : 99900. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1164.965
User time (sec): 1020.849
System time (sec): 144.116
Elapsed time (sec): 1166.849
Maximum memory used (kb): 324920.
Average memory used (kb): N/A
Minor page faults: 168948
Major page faults: 0
Voluntary context switches: 6940