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 2024.09.04 21:08:22
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 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 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 = 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 H 15Jun2001 :
energy of atom 3 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 0.024 0.363 0.218- 30 1.17 22 2.18 25 2.59
2 0.892 0.768 0.927- 13 2.42
3 0.968 0.951 0.464- 8 2.19
4 0.728 0.457 0.904- 27 1.74 20 2.10
5 0.261 0.467 0.705- 31 2.46
6 0.905 0.907 0.196- 8 1.91
7 0.358 0.972 0.011- 18 2.57
8 0.779 0.898 0.347- 6 1.91 3 2.19
9 0.901 0.685 0.573- 12 2.36
10 0.429 0.494 0.117- 19 1.06
11 0.401 0.357 0.102-
12 0.956 0.591 0.444- 28 2.04 31 2.23 9 2.36
13 0.751 0.878 0.944- 2 2.42
14 0.069 0.269 0.918-
15 0.428 0.778 0.857- 18 1.79
16 0.406 0.297 0.683-
17 0.916 0.259 0.473-
18 0.323 0.854 0.911- 15 1.79 7 2.57
19 0.492 0.533 0.065- 10 1.06
20 0.791 0.361 0.832- 4 2.10 27 2.44
21 0.790 0.422 0.500- 25 1.33 28 2.57
22 0.095 0.468 0.171- 1 2.18 30 2.47
23 0.173 0.176 0.311- 24 1.77
24 0.298 0.102 0.338- 23 1.77
25 0.869 0.431 0.392- 21 1.33 30 1.85 1 2.59
26 0.085 0.090 0.111-
27 0.684 0.469 0.748- 4 1.74 20 2.44
28 0.953 0.525 0.590- 31 0.47 12 2.04 21 2.57
29 0.421 0.620 0.781-
30 0.884 0.382 0.246- 1 1.17 25 1.85 22 2.47
31 0.010 0.519 0.599- 28 0.47 12 2.23 5 2.46
32 0.520 0.583 0.379- 33 1.80
33 0.463 0.657 0.468- 32 1.80
34 0.837 0.092 0.295-
35 0.835 0.031 0.459-
-----------------------------------------------------------------------------
| |
| 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 distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 structural, dynamic, and magnetic symmetry:
=====================================================================
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 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 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.024142740 0.363477130 0.218376370
0.891967690 0.767803890 0.927493120
0.967575920 0.951146400 0.464134230
0.728275840 0.457132060 0.904421380
0.260524670 0.466848230 0.704690380
0.905193360 0.906881320 0.196017670
0.358426470 0.971907180 0.010874030
0.778618290 0.898151060 0.346675920
0.901203880 0.685204580 0.572691730
0.428980080 0.493765920 0.116632910
0.401400510 0.357208330 0.102309810
0.955982880 0.590742700 0.444424520
0.750767500 0.877806720 0.943648670
0.068738510 0.268550720 0.918128090
0.427639940 0.778119170 0.857455090
0.406267500 0.296619120 0.682517420
0.915581180 0.258569870 0.473120360
0.323011220 0.854196440 0.911281290
0.491576380 0.532678470 0.064554900
0.791333590 0.361256020 0.831993070
0.789703070 0.421790880 0.499757880
0.095438640 0.467530240 0.170572560
0.172828300 0.176253190 0.311180520
0.297537650 0.102065900 0.338173100
0.868980650 0.431251900 0.391604850
0.085108720 0.089538620 0.110708610
0.684400480 0.468578640 0.748231570
0.952670790 0.524858750 0.589505960
0.420744690 0.620181490 0.780691950
0.884354260 0.382402580 0.245625620
0.010022940 0.519142930 0.599433730
0.520179480 0.582857560 0.378812060
0.463369900 0.656634480 0.468047290
0.837474910 0.092295480 0.294561860
0.834833250 0.031120160 0.459038080
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 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 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 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 = 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.02414274 0.36347713 0.21837637
0.89196769 0.76780389 0.92749312
0.96757592 0.95114640 0.46413423
0.72827584 0.45713206 0.90442138
0.26052467 0.46684823 0.70469038
0.90519336 0.90688132 0.19601767
0.35842647 0.97190718 0.01087403
0.77861829 0.89815106 0.34667592
0.90120388 0.68520458 0.57269173
0.42898008 0.49376592 0.11663291
0.40140051 0.35720833 0.10230981
0.95598288 0.59074270 0.44442452
0.75076750 0.87780672 0.94364867
0.06873851 0.26855072 0.91812809
0.42763994 0.77811917 0.85745509
0.40626750 0.29661912 0.68251742
0.91558118 0.25856987 0.47312036
0.32301122 0.85419644 0.91128129
0.49157638 0.53267847 0.06455490
0.79133359 0.36125602 0.83199307
0.78970307 0.42179088 0.49975788
0.09543864 0.46753024 0.17057256
0.17282830 0.17625319 0.31118052
0.29753765 0.10206590 0.33817310
0.86898065 0.43125190 0.39160485
0.08510872 0.08953862 0.11070861
0.68440048 0.46857864 0.74823157
0.95267079 0.52485875 0.58950596
0.42074469 0.62018149 0.78069195
0.88435426 0.38240258 0.24562562
0.01002294 0.51914293 0.59943373
0.52017948 0.58285756 0.37881206
0.46336990 0.65663448 0.46804729
0.83747491 0.09229548 0.29456186
0.83483325 0.03112016 0.45903808
position of ions in cartesian coordinates (Angst):
0.18500823 7.14708715 2.36660150
6.83523761 15.09740467 10.05148409
7.41463103 18.70248678 5.02994333
5.58085059 8.98863341 9.80144964
1.99642660 9.17968343 7.63691287
6.93658724 17.83209808 2.12429445
2.74665788 19.11070807 0.11784469
5.96662982 17.66043411 3.75701708
6.90601545 13.47324618 6.20640918
3.28731725 9.70896866 1.26398117
3.07597225 7.02382311 1.10875801
7.32579241 11.61583278 4.81634407
5.75320643 17.26040132 10.22656599
0.52675008 5.28053966 9.94999282
3.27704762 15.30023505 9.29246375
3.11326848 5.83245142 7.39661874
7.01619014 5.08428521 5.12732835
2.47526728 16.79615002 9.87579227
3.76699896 10.47411002 0.69959824
6.06406843 7.10341325 9.01652522
6.05157360 8.29371625 5.41600608
0.73135584 9.19309386 1.84853918
1.32440055 3.46568410 3.37234420
2.28006077 2.00693200 3.66486981
6.65908562 8.47974923 4.24392358
0.65219663 1.76060684 1.19977799
5.24462932 9.21370866 8.10878006
7.30041153 10.32035009 6.38862936
3.22420863 12.19469066 8.46056164
6.77689513 7.51922017 2.66190871
0.07680679 10.20795935 6.49621918
3.98618737 11.46078649 4.10528479
3.55084988 12.91146944 5.07235017
6.41765398 1.81481525 3.19224346
6.39741068 0.61191882 4.97471502
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 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 140 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 271192. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 169027. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1368
Maximum index for augmentation-charges 1055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) : 0.9674101E+03 (-0.3854766E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2720.12871248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.15312181
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00613945
eigenvalues EBANDS = -171.49859253
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 967.41012394 eV
energy without entropy = 967.41626339 energy(sigma->0) = 967.41217042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.6148266E+03 (-0.5906358E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2720.12871248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.15312181
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00285252
eigenvalues EBANDS = -786.33414649
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 352.58356195 eV
energy without entropy = 352.58070943 energy(sigma->0) = 352.58261111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.1135339E+03 (-0.1103690E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2720.12871248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.15312181
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02032297
eigenvalues EBANDS = -899.84485892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.04967403 eV
energy without entropy = 239.06999700 energy(sigma->0) = 239.05644836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.1159032E+02 (-0.1129252E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2720.12871248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.15312181
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00635313
eigenvalues EBANDS = -911.44915210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.45935069 eV
energy without entropy = 227.46570382 energy(sigma->0) = 227.46146840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.5727843E+00 (-0.5686195E+00)
number of electron 135.9999967 magnetization 0.0916543
augmentation part -8.5142664 magnetization 0.0891677
Broyden mixing:
rms(total) = 0.90546E+02 rms(broyden)= 0.90546E+02
rms(prec ) = 0.90595E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2720.12871248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.15312181
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00342517
eigenvalues EBANDS = -912.02486436
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.88656640 eV
energy without entropy = 226.88999157 energy(sigma->0) = 226.88770812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.2502092E+02 (-0.5443692E+02)
number of electron 135.9999988 magnetization 0.0741160
augmentation part -7.8769570 magnetization 0.1042340
Broyden mixing:
rms(total) = 0.54186E+01 rms(broyden)= 0.54175E+01
rms(prec ) = 0.65372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2952.87136852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.73245290
PAW double counting = 642437.20349100 -641880.81703845
entropy T*S EENTRO = 0.01760927
eigenvalues EBANDS = -657.92083841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.90748959 eV
energy without entropy = 251.88988032 energy(sigma->0) = 251.90161983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.3596255E+02 (-0.5006343E+02)
number of electron 135.9999975 magnetization 0.0589101
augmentation part -7.9321933 magnetization 0.1714634
Broyden mixing:
rms(total) = 0.30512E+02 rms(broyden)= 0.30512E+02
rms(prec ) = 0.31056E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7919
1.2169 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2767.11221316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.28176404
PAW double counting = 592553.02548880 -591996.81943951
entropy T*S EENTRO = 0.00538656
eigenvalues EBANDS = -878.90060853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 215.94493772 eV
energy without entropy = 215.93955116 energy(sigma->0) = 215.94314220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.6432157E+02 (-0.2536881E+02)
number of electron 135.9999974 magnetization 0.0372359
augmentation part -7.7518128 magnetization 0.2002855
Broyden mixing:
rms(total) = 0.24600E+02 rms(broyden)= 0.24600E+02
rms(prec ) = 0.24658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
1.5775 0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2856.75156344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.66312532
PAW double counting = 778122.79555562 -777567.10830023
entropy T*S EENTRO = -0.00384552
eigenvalues EBANDS = -725.03030354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.26650519 eV
energy without entropy = 280.27035071 energy(sigma->0) = 280.26778703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.2026146E+01 (-0.9305164E+01)
number of electron 135.9999977 magnetization 0.0377244
augmentation part -7.8719614 magnetization 0.0483417
Broyden mixing:
rms(total) = 0.11889E+02 rms(broyden)= 0.11888E+02
rms(prec ) = 0.11918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
1.5217 0.4336 0.4598 0.4598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2885.18788131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.14226219
PAW double counting = 1002661.94324333 -1002106.86396633
entropy T*S EENTRO = 0.00543950
eigenvalues EBANDS = -695.49000899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.29265162 eV
energy without entropy = 282.28721211 energy(sigma->0) = 282.29083845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.1048539E+01 (-0.2136226E+01)
number of electron 135.9999979 magnetization 0.0525657
augmentation part -7.9888040 magnetization 0.0433001
Broyden mixing:
rms(total) = 0.72019E+01 rms(broyden)= 0.72019E+01
rms(prec ) = 0.72707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7817
1.0581 1.0581 0.9311 0.4661 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2886.07195983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.90964803
PAW double counting = 1038780.98173692 -1038226.04976641
entropy T*S EENTRO = 0.05401067
eigenvalues EBANDS = -695.78834804
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.24411287 eV
energy without entropy = 281.19010221 energy(sigma->0) = 281.22610932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.4383412E+00 (-0.1931229E+01)
number of electron 135.9999977 magnetization 0.0690230
augmentation part -7.9715616 magnetization -0.0061390
Broyden mixing:
rms(total) = 0.11031E+02 rms(broyden)= 0.11031E+02
rms(prec ) = 0.11077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
1.6287 1.6287 0.8857 0.4470 0.3630 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2888.06979711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.76466647
PAW double counting = 945633.75982113 -945078.86107620
entropy T*S EENTRO = -0.01529131
eigenvalues EBANDS = -693.39462354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.68245410 eV
energy without entropy = 281.69774541 energy(sigma->0) = 281.68755120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1321919E+01 (-0.1278626E+01)
number of electron 135.9999978 magnetization 0.0961103
augmentation part -7.9646379 magnetization -0.0091169
Broyden mixing:
rms(total) = 0.93531E+01 rms(broyden)= 0.93530E+01
rms(prec ) = 0.93749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
2.0617 2.0617 0.9580 0.5377 0.4026 0.4026 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2900.42422510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.42768608
PAW double counting = 937179.92799128 -936625.17972134
entropy T*S EENTRO = 0.00277335
eigenvalues EBANDS = -679.92284686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.00437287 eV
energy without entropy = 283.00159952 energy(sigma->0) = 283.00344842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1819807E+00 (-0.5569636E+00)
number of electron 135.9999979 magnetization 0.1249096
augmentation part -8.0135255 magnetization -0.0881318
Broyden mixing:
rms(total) = 0.95750E+01 rms(broyden)= 0.95750E+01
rms(prec ) = 0.95894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0059
3.0647 1.2074 1.2074 0.7293 0.7293 0.4085 0.4085 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2902.90889553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.60228981
PAW double counting = 976783.11432553 -976228.73840474
entropy T*S EENTRO = 0.01427807
eigenvalues EBANDS = -677.72074753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.18635360 eV
energy without entropy = 283.17207553 energy(sigma->0) = 283.18159424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) : 0.6923216E+00 (-0.3337338E+00)
number of electron 135.9999980 magnetization 0.1276922
augmentation part -8.0505623 magnetization -0.0521076
Broyden mixing:
rms(total) = 0.50419E+01 rms(broyden)= 0.50419E+01
rms(prec ) = 0.50551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
3.1979 1.4162 1.4162 0.7388 0.7388 0.4952 0.3938 0.3938 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -189.05970009
-Hartree energ DENC = -2913.34830462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.79619505
PAW double counting = 1112807.88006909 -1112253.81237135
entropy T*S EENTRO = -0.00405975
eigenvalues EBANDS = -667.06855077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.87867516 eV
energy without entropy = 283.88273491 energy(sigma->0) = 283.88002841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------