vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.06 18:51:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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= 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
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
POTCAR: PAW_PBE C 08Apr2002
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= 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.996 0.465 0.049- 22 2.35 12 2.37 18 2.38 3 2.39
2 0.013 0.550 0.451- 23 2.31 4 2.32 11 2.42
3 0.245 0.460 0.182- 20 2.34 4 2.35 10 2.36 1 2.39
4 0.258 0.524 0.341- 2 2.32 3 2.35 21 2.37
5 0.998 0.236 0.430- 6 2.29 25 2.29 16 2.33
6 0.248 0.236 0.315- 5 2.29 24 2.29 8 2.33
7 0.998 0.309 0.061- 8 2.34 27 2.34 18 2.37
8 0.248 0.309 0.185- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.998 0.385 0.434- 10 2.34 29 2.34 16 2.37 11 2.39
10 0.248 0.385 0.311- 9 2.34 28 2.34 3 2.36 8 2.37
11 0.995 0.465 0.552- 32 2.37 9 2.39 13 2.39 2 2.42
12 0.990 0.550 0.958- 33 2.35 1 2.37 14 2.37
13 0.239 0.463 0.689- 30 2.36 19 2.37 14 2.38 11 2.39
14 0.230 0.537 0.823- 41 1.68 31 2.36 12 2.37 13 2.38
15 0.248 0.236 0.815- 34 2.29 17 2.33
16 0.998 0.309 0.561- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.248 0.309 0.685- 15 2.33 16 2.34 19 2.37
18 0.998 0.385 0.934- 19 2.34 38 2.34 7 2.37 1 2.38
19 0.248 0.385 0.811- 18 2.34 37 2.34 13 2.37 17 2.37
20 0.497 0.462 0.060- 31 2.31 3 2.34 22 2.34 37 2.37
21 0.519 0.542 0.450- 42 1.69 23 2.36 4 2.37 30 2.40
22 0.752 0.459 0.179- 23 2.34 20 2.34 1 2.35 29 2.35
23 0.775 0.520 0.342- 2 2.31 22 2.34 21 2.36
24 0.498 0.236 0.430- 6 2.29 25 2.29
25 0.748 0.236 0.315- 5 2.29 24 2.29 27 2.33
26 0.498 0.309 0.061- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.748 0.309 0.185- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.498 0.385 0.434- 10 2.34 29 2.34 30 2.37
29 0.748 0.385 0.311- 9 2.34 28 2.34 22 2.35 27 2.37
30 0.490 0.461 0.563- 32 2.36 13 2.36 28 2.37 21 2.40
31 0.487 0.538 0.944- 20 2.31 33 2.33 14 2.36
32 0.747 0.461 0.682- 30 2.36 33 2.36 11 2.37 38 2.38
33 0.747 0.527 0.836- 31 2.33 12 2.35 32 2.36
34 0.498 0.236 0.930- 15 2.29 35 2.29 26 2.33
35 0.748 0.236 0.815- 34 2.29 36 2.33
36 0.748 0.309 0.685- 35 2.33 16 2.34 38 2.37
37 0.498 0.385 0.934- 19 2.34 38 2.34 26 2.37 20 2.37
38 0.748 0.385 0.811- 18 2.34 37 2.34 36 2.37 32 2.38
39 0.148 0.650 0.761- 47 1.49 49 1.50 41 1.66 43 1.91
40 0.654 0.631 0.635- 48 1.48 50 1.57 42 1.67 44 1.90
41 0.244 0.592 0.738- 39 1.66 14 1.68
42 0.527 0.597 0.538- 40 1.67 21 1.69
43 0.177 0.696 0.624- 45 1.10 52 1.11 46 1.11 39 1.91
44 0.595 0.696 0.713- 51 1.11 54 1.11 53 1.12 40 1.90
45 0.299 0.719 0.622- 43 1.10
46 0.146 0.678 0.533- 43 1.11
47 0.226 0.676 0.871- 39 1.49
48 0.819 0.639 0.566- 40 1.48
49 0.955 0.644 0.778- 39 1.50
50 0.704 0.587 0.733- 40 1.57
51 0.714 0.710 0.760- 44 1.11
52 0.074 0.726 0.645- 43 1.11
53 0.560 0.727 0.646- 44 1.12
54 0.491 0.695 0.786- 44 1.11
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
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:
Original cell was already a primitive cell.
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 constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
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 constrained 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 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.995920340 0.465359360 0.049206620
0.013107260 0.550337150 0.451212160
0.245176550 0.460480550 0.181628410
0.257708100 0.523588900 0.340770640
0.998224190 0.235913850 0.430232200
0.248224190 0.235913850 0.315246800
0.998224190 0.308831210 0.060849340
0.248224190 0.308831210 0.184629660
0.998224190 0.385335340 0.434461790
0.248224190 0.385335340 0.311017210
0.994736840 0.465138320 0.551878060
0.990159250 0.550237720 0.957506690
0.238714050 0.462882660 0.688965470
0.230452600 0.537123220 0.823328570
0.248224190 0.235913850 0.815246800
0.998224190 0.308831210 0.560849340
0.248224190 0.308831210 0.684629660
0.998224190 0.385335340 0.934461790
0.248224190 0.385335340 0.811017210
0.497195350 0.461989070 0.060444410
0.518578760 0.542018510 0.449797410
0.751862390 0.459112900 0.179486470
0.775038980 0.519583800 0.341627700
0.498224190 0.235913850 0.430232200
0.748224190 0.235913850 0.315246800
0.498224190 0.308831210 0.060849340
0.748224190 0.308831210 0.184629660
0.498224190 0.385335340 0.434461790
0.748224190 0.385335340 0.311017210
0.489789570 0.461136210 0.562786010
0.486864390 0.538421450 0.943724240
0.746600490 0.461379200 0.682360830
0.747328340 0.527307330 0.836328600
0.498224190 0.235913850 0.930232200
0.748224190 0.235913850 0.815246800
0.748224190 0.308831210 0.684629660
0.498224190 0.385335340 0.934461790
0.748224190 0.385335340 0.811017210
0.148087170 0.650039840 0.760865090
0.654460880 0.630687710 0.635457340
0.244073520 0.592242640 0.737605360
0.526841780 0.597268580 0.537671610
0.176509220 0.696481030 0.623523150
0.594692380 0.695523750 0.713446750
0.298536650 0.719015340 0.622486120
0.145604160 0.678106340 0.532860720
0.225849470 0.675878700 0.871298130
0.819461300 0.639079710 0.566476510
0.954995380 0.644209530 0.777997120
0.703715030 0.587205370 0.733040880
0.714494570 0.709935410 0.759754990
0.073761220 0.725924970 0.645014800
0.559772250 0.726999750 0.645817160
0.491309830 0.694979900 0.785711240
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 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 123
number of dos NEDOS = 301 number of ions NIONS = 54
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 2 2 10
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 190.0000 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
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.20E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.95 262.84
Fermi-wavevector in a.u.,A,eV,Ry = 0.734561 1.388120 7.341435 0.539580
Thomas-Fermi vector in A = 1.827544
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F 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
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 28
real space projection 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.99592034 0.46535936 0.04920662
0.01310726 0.55033715 0.45121216
0.24517655 0.46048055 0.18162841
0.25770810 0.52358890 0.34077064
0.99822419 0.23591385 0.43023220
0.24822419 0.23591385 0.31524680
0.99822419 0.30883121 0.06084934
0.24822419 0.30883121 0.18462966
0.99822419 0.38533534 0.43446179
0.24822419 0.38533534 0.31101721
0.99473684 0.46513832 0.55187806
0.99015925 0.55023772 0.95750669
0.23871405 0.46288266 0.68896547
0.23045260 0.53712322 0.82332857
0.24822419 0.23591385 0.81524680
0.99822419 0.30883121 0.56084934
0.24822419 0.30883121 0.68462966
0.99822419 0.38533534 0.93446179
0.24822419 0.38533534 0.81101721
0.49719535 0.46198907 0.06044441
0.51857876 0.54201851 0.44979741
0.75186239 0.45911290 0.17948647
0.77503898 0.51958380 0.34162770
0.49822419 0.23591385 0.43023220
0.74822419 0.23591385 0.31524680
0.49822419 0.30883121 0.06084934
0.74822419 0.30883121 0.18462966
0.49822419 0.38533534 0.43446179
0.74822419 0.38533534 0.31101721
0.48978957 0.46113621 0.56278601
0.48686439 0.53842145 0.94372424
0.74660049 0.46137920 0.68236083
0.74732834 0.52730733 0.83632860
0.49822419 0.23591385 0.93023220
0.74822419 0.23591385 0.81524680
0.74822419 0.30883121 0.68462966
0.49822419 0.38533534 0.93446179
0.74822419 0.38533534 0.81101721
0.14808717 0.65003984 0.76086509
0.65446088 0.63068771 0.63545734
0.24407352 0.59224264 0.73760536
0.52684178 0.59726858 0.53767161
0.17650922 0.69648103 0.62352315
0.59469238 0.69552375 0.71344675
0.29853665 0.71901534 0.62248612
0.14560416 0.67810634 0.53286072
0.22584947 0.67587870 0.87129813
0.81946130 0.63907971 0.56647651
0.95499538 0.64420953 0.77799712
0.70371503 0.58720537 0.73304088
0.71449457 0.70993541 0.75975499
0.07376122 0.72592497 0.64501480
0.55977225 0.72699975 0.64581716
0.49130983 0.69497990 0.78571124
position of ions in cartesian coordinates (Angst):
7.63183716 11.78578422 0.53326493
0.10044224 13.93794873 4.88990349
1.87881242 11.66222251 1.96835430
1.97484294 13.26051720 3.69302003
7.64949179 5.97480135 4.66253821
1.90216679 5.97480135 3.41641154
7.64949179 7.82152099 0.65944012
1.90216679 7.82152099 2.00087963
7.64949179 9.75907989 4.70837538
1.90216679 9.75907989 3.37057437
7.62276788 11.78018612 5.98084602
7.58768935 13.93543054 10.37674895
1.82928964 11.72305882 7.46649793
1.76598132 13.60329009 8.92262578
1.90216679 5.97480135 8.83504154
7.64949179 7.82152099 6.07807012
1.90216679 7.82152099 7.41950963
7.64949179 9.75907989 10.12700538
1.90216679 9.75907989 8.78920437
3.81005769 11.70042758 0.65505179
3.97392090 13.72726919 4.87457148
5.76159668 11.62758513 1.94514154
5.93920121 13.15908324 3.70230821
3.81794179 5.97480135 4.66253821
5.73371679 5.97480135 3.41641154
3.81794179 7.82152099 0.65944012
5.73371679 7.82152099 2.00087963
3.81794179 9.75907989 4.70837538
5.73371679 9.75907989 3.37057437
3.75330645 11.67882788 6.09905831
3.73089051 13.63616933 10.22738496
5.72127421 11.68498190 7.39492173
5.72685180 13.35469090 9.06351048
3.81794179 5.97480135 10.08116821
5.73371679 5.97480135 8.83504154
5.73371679 7.82152099 7.41950963
3.81794179 9.75907989 10.12700538
5.73371679 9.75907989 8.78920437
1.13480679 16.46303900 8.24569281
5.01519917 15.97292308 6.88661641
1.87035979 14.99925555 7.99362106
4.03724124 15.12654351 5.82688703
1.35260780 17.63921786 6.75728249
4.55718718 17.61497360 7.73180793
2.28771620 18.20992630 6.74604393
1.11577924 17.17385679 5.77475017
1.73070707 17.11743913 9.44248437
6.27961389 16.18546055 6.13905322
7.31822510 16.31537940 8.43135707
5.39263865 14.87168064 7.94415461
5.47524334 17.97996618 8.23366236
0.56523960 18.38492098 6.99019309
4.28959073 18.41214107 6.99888848
3.76495636 17.60119994 8.51495699
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 585013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4871. kBytes
fftplans : 75476. kBytes
grid : 169989. kBytes
one-center: 165. kBytes
wavefun : 304512. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 190.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1380
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.9142404E+03 (-0.5622958E+04)
number of electron 190.0000000 magnetization
augmentation part 190.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -22727.31160137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.99061690
PAW double counting = 4456.43530550 -3757.52896329
entropy T*S EENTRO = 0.01030324
eigenvalues EBANDS = -221.79202710
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.24040083 eV
energy without entropy = 914.23009759 energy(sigma->0) = 914.23696641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1277
total energy-change (2. order) :-0.1056119E+04 (-0.1019029E+04)
number of electron 190.0000000 magnetization
augmentation part 190.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -22727.31160137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.99061690
PAW double counting = 4456.43530550 -3757.52896329
entropy T*S EENTRO = 0.00830188
eigenvalues EBANDS = -1277.90927577
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.87884920 eV
energy without entropy = -141.88715108 energy(sigma->0) = -141.88161650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1354326E+03 (-0.1334016E+03)
number of electron 190.0000000 magnetization
augmentation part 190.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -22727.31160137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.99061690
PAW double counting = 4456.43530550 -3757.52896329
entropy T*S EENTRO = 0.04300069
eigenvalues EBANDS = -1413.37657156
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -277.31144618 eV
energy without entropy = -277.35444687 energy(sigma->0) = -277.32577974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.5581160E+01 (-0.5548086E+01)
number of electron 190.0000000 magnetization
augmentation part 190.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -22727.31160137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.99061690
PAW double counting = 4456.43530550 -3757.52896329
entropy T*S EENTRO = 0.04233313
eigenvalues EBANDS = -1418.95706443
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.89260661 eV
energy without entropy = -282.93493974 energy(sigma->0) = -282.90671765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1607442E+00 (-0.1605889E+00)
number of electron 189.9999999 magnetization
augmentation part -7.4374864 magnetization
Broyden mixing:
rms(total) = 0.27427E+01 rms(broyden)= 0.27422E+01
rms(prec ) = 0.28661E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -22727.31160137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.99061690
PAW double counting = 4456.43530550 -3757.52896329
entropy T*S EENTRO = 0.04221703
eigenvalues EBANDS = -1419.11769254
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.05335083 eV
energy without entropy = -283.09556786 energy(sigma->0) = -283.06742317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.1246596E+02 (-0.3689180E+01)
number of electron 190.0000000 magnetization
augmentation part -7.6154849 magnetization
Broyden mixing:
rms(total) = 0.15603E+01 rms(broyden)= 0.15601E+01
rms(prec ) = 0.16412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
1.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -22887.63943751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.15105200
PAW double counting = 8655.17786457 -7958.93527688
entropy T*S EENTRO = 0.02155518
eigenvalues EBANDS = -1252.47904373
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -270.58738962 eV
energy without entropy = -270.60894480 energy(sigma->0) = -270.59457468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.2102032E+01 (-0.2218259E+01)
number of electron 190.0000004 magnetization
augmentation part -7.7717145 magnetization
Broyden mixing:
rms(total) = 0.99491E+00 rms(broyden)= 0.99476E+00
rms(prec ) = 0.15042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
0.7379 1.6723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -22924.53665683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.35625316
PAW double counting = 13843.74555004 -13148.95208718
entropy T*S EENTRO = -0.02488595
eigenvalues EBANDS = -1221.98308935
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.68942168 eV
energy without entropy = -272.66453572 energy(sigma->0) = -272.68112636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.3414198E+01 (-0.1213499E+01)
number of electron 190.0000001 magnetization
augmentation part -7.7176973 magnetization
Broyden mixing:
rms(total) = 0.53943E+00 rms(broyden)= 0.53942E+00
rms(prec ) = 0.71070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
1.9739 1.2092 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -22983.95452378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.91710535
PAW double counting = 15668.60458946 -14974.06733447
entropy T*S EENTRO = -0.00765156
eigenvalues EBANDS = -1160.35119841
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -269.27522337 eV
energy without entropy = -269.26757181 energy(sigma->0) = -269.27267285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.5925568E+00 (-0.5218225E+00)
number of electron 190.0000001 magnetization
augmentation part -7.7078874 magnetization
Broyden mixing:
rms(total) = 0.22167E+00 rms(broyden)= 0.22163E+00
rms(prec ) = 0.26475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.1605 1.1104 0.9024 0.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -22988.72760159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45495676
PAW double counting = 17694.29723846 -16999.85258839
entropy T*S EENTRO = 0.01122063
eigenvalues EBANDS = -1156.37397964
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.68266655 eV
energy without entropy = -268.69388718 energy(sigma->0) = -268.68640676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.7197347E-02 (-0.1806697E+00)
number of electron 190.0000001 magnetization
augmentation part -7.6520341 magnetization
Broyden mixing:
rms(total) = 0.18443E+00 rms(broyden)= 0.18436E+00
rms(prec ) = 0.20500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0306
2.1664 1.0512 1.0512 0.3465 0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -23003.38940931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.83759471
PAW double counting = 18190.99929201 -17496.55773114
entropy T*S EENTRO = 0.03282983
eigenvalues EBANDS = -1142.34085663
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.67546920 eV
energy without entropy = -268.70829903 energy(sigma->0) = -268.68641248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.7070621E-01 (-0.2757074E-01)
number of electron 190.0000001 magnetization
augmentation part -7.6646366 magnetization
Broyden mixing:
rms(total) = 0.10210E+00 rms(broyden)= 0.10209E+00
rms(prec ) = 0.10957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
2.0425 1.2776 1.2776 0.7773 0.3487 0.5558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -23012.44835969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.55181097
PAW double counting = 18131.59336673 -17437.18588502
entropy T*S EENTRO = 0.02249900
eigenvalues EBANDS = -1133.45257379
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.60476300 eV
energy without entropy = -268.62726200 energy(sigma->0) = -268.61226267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1199235E-01 (-0.3060221E-01)
number of electron 190.0000001 magnetization
augmentation part -7.7086168 magnetization
Broyden mixing:
rms(total) = 0.97033E-01 rms(broyden)= 0.96981E-01
rms(prec ) = 0.10332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0533
1.9510 1.9510 1.0387 0.7892 0.7892 0.3469 0.5073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 40.50514279
Ewald energy TEWEN = 17992.71584236
-Hartree energ DENC = -23021.10252838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.38059739
PAW double counting = 17927.80411591 -17233.37921876
entropy T*S EENTRO = 0.02374224
eigenvalues EBANDS = -1125.00026972
atomic energy EATOM = 5406.19701560
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.61675534 eV
energy without entropy = -268.64049758 energy(sigma->0) = -268.62466942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------