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 2024.09.01 22:39:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
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 = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
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 0.913 0.538 0.064- 19 2.32 14 2.43 3 2.43
2 0.848 0.308 0.387- 20 2.30 13 2.32 4 2.33 24 2.48
3 0.118 0.459 0.159- 8 2.35 17 2.37 7 2.39 1 2.43
4 0.132 0.311 0.310- 2 2.33 7 2.36 8 2.38 18 2.45
5 0.804 0.335 0.011- 14 2.36 7 2.36 10 2.38 23 2.39
6 0.932 0.458 0.506- 8 2.36 9 2.37 24 2.40 13 2.40
7 0.083 0.342 0.103- 21 2.35 4 2.36 5 2.36 3 2.39
8 0.155 0.428 0.366- 3 2.35 22 2.35 6 2.36 4 2.38
9 0.969 0.575 0.556- 27 2.31 6 2.37 11 2.43
10 0.764 0.257 0.846- 28 2.37 5 2.38 12 2.40 31 2.46
11 0.163 0.554 0.729- 25 2.33 16 2.37 9 2.43
12 0.002 0.226 0.714- 26 2.36 10 2.40 15 2.53
13 0.907 0.345 0.587- 31 2.30 2 2.32 15 2.37 6 2.40
14 0.844 0.445 0.926- 5 2.36 16 2.37 32 2.42 1 2.43
15 0.161 0.339 0.710- 29 2.35 13 2.37 16 2.39 26 2.48 12 2.53
16 0.107 0.445 0.811- 30 2.31 14 2.37 11 2.37 15 2.39
17 0.419 0.454 0.114- 19 2.31 30 2.31 3 2.37 23 2.45
18 0.329 0.237 0.428- 20 2.33 29 2.41 4 2.45
19 0.698 0.482 0.176- 17 2.31 1 2.32 24 2.36
20 0.564 0.288 0.327- 2 2.30 18 2.33 23 2.37
21 0.325 0.316 0.979- 26 2.35 7 2.35 23 2.37 30 2.38
22 0.432 0.431 0.460- 25 2.32 29 2.35 8 2.35 24 2.39
23 0.542 0.339 0.130- 20 2.37 21 2.37 5 2.39 17 2.45
24 0.712 0.421 0.363- 19 2.36 22 2.39 6 2.40 2 2.48
25 0.396 0.511 0.614- 33 1.69 22 2.32 11 2.33 27 2.65
26 0.268 0.237 0.822- 21 2.35 12 2.36 28 2.42 15 2.48
27 0.711 0.559 0.663- 33 1.62 34 1.85 9 2.31 32 2.59 25 2.65
28 0.539 0.218 0.713- 10 2.37 26 2.42 31 2.52
29 0.392 0.329 0.568- 22 2.35 15 2.35 18 2.41 31 2.42
30 0.373 0.429 0.909- 17 2.31 16 2.31 32 2.37 21 2.38
31 0.649 0.338 0.695- 13 2.30 32 2.37 29 2.42 10 2.46 28 2.52
32 0.611 0.450 0.775- 30 2.37 31 2.37 14 2.42 27 2.59
33 0.538 0.575 0.583- 27 1.62 25 1.69
34 0.630 0.615 0.789- 36 1.03 35 1.06 27 1.85
35 0.493 0.611 0.782- 34 1.06
36 0.670 0.605 0.878- 34 1.03
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)
0.913205480 0.537910740 0.064288660
0.847894090 0.307589490 0.387364900
0.117553640 0.459212190 0.159070270
0.131788710 0.311172900 0.310264030
0.803655050 0.335329420 0.011040920
0.931882900 0.458381770 0.506011430
0.082946120 0.342477690 0.102797880
0.154540450 0.427763280 0.366207870
0.968605940 0.575076580 0.556165230
0.763799520 0.256599410 0.846206260
0.163408240 0.553882340 0.728937430
0.001698810 0.226225660 0.713858550
0.906611480 0.344929190 0.586622150
0.844185960 0.444700030 0.926055540
0.160882730 0.338724730 0.710456650
0.106985260 0.444579630 0.811304230
0.419443740 0.454362270 0.113924210
0.329283260 0.237268390 0.427690980
0.698493050 0.482124670 0.175605150
0.563804600 0.288449260 0.326992980
0.325285560 0.315995870 0.978947180
0.431581210 0.431084740 0.459614630
0.541590270 0.339289640 0.129728950
0.711637770 0.421429920 0.363463180
0.395949940 0.511492690 0.613820300
0.267681690 0.236779670 0.822216980
0.711306050 0.559348280 0.663467840
0.538555260 0.218302500 0.713288130
0.391586030 0.328974690 0.568078360
0.373008800 0.429335600 0.908604190
0.649379370 0.338336620 0.695163860
0.611395870 0.449679350 0.774922350
0.537877060 0.575378400 0.583188630
0.630174080 0.615325280 0.788591750
0.492947020 0.610614910 0.781734760
0.670438540 0.605418210 0.877673960
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
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 2 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 = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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 37
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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.91320548 0.53791074 0.06428866
0.84789409 0.30758949 0.38736490
0.11755364 0.45921219 0.15907027
0.13178871 0.31117290 0.31026403
0.80365505 0.33532942 0.01104092
0.93188290 0.45838177 0.50601143
0.08294612 0.34247769 0.10279788
0.15454045 0.42776328 0.36620787
0.96860594 0.57507658 0.55616523
0.76379952 0.25659941 0.84620626
0.16340824 0.55388234 0.72893743
0.00169881 0.22622566 0.71385855
0.90661148 0.34492919 0.58662215
0.84418596 0.44470003 0.92605554
0.16088273 0.33872473 0.71045665
0.10698526 0.44457963 0.81130423
0.41944374 0.45436227 0.11392421
0.32928326 0.23726839 0.42769098
0.69849305 0.48212467 0.17560515
0.56380460 0.28844926 0.32699298
0.32528556 0.31599587 0.97894718
0.43158121 0.43108474 0.45961463
0.54159027 0.33928964 0.12972895
0.71163777 0.42142992 0.36346318
0.39594994 0.51149269 0.61382030
0.26768169 0.23677967 0.82221698
0.71130605 0.55934828 0.66346784
0.53855526 0.21830250 0.71328813
0.39158603 0.32897469 0.56807836
0.37300880 0.42933560 0.90860419
0.64937937 0.33833662 0.69516386
0.61139587 0.44967935 0.77492235
0.53787706 0.57537840 0.58318863
0.63017408 0.61532528 0.78859175
0.49294702 0.61061491 0.78173476
0.67043854 0.60541821 0.87767396
position of ions in cartesian coordinates (Angst):
6.99798491 10.57699267 0.69671292
6.49749720 6.04816290 4.19797414
0.90082530 9.02953521 1.72388587
1.00991006 6.11862385 3.36241196
6.15848901 6.59361592 0.11965332
7.14111185 9.01320658 5.48377743
0.63562441 6.73417307 1.11404735
1.18425892 8.41115215 3.96868990
7.42252418 11.30778830 6.02730720
5.85307210 5.04553986 9.17055725
1.25221368 10.89104384 7.89968445
0.01301815 4.44829778 7.73627071
6.94745443 6.78237716 6.35737676
6.46908143 8.74418116 10.03590466
1.23286045 6.66037824 7.69940343
0.81983875 8.74181372 8.79231488
3.21423932 8.93417075 1.23462628
2.52333055 4.66543208 4.63499835
5.35262209 9.48006560 1.90307867
4.32049103 5.67180664 3.54370794
2.49269577 6.21345839 10.60910512
3.30724997 8.47646235 4.98096325
4.15026040 6.67148612 1.40590636
5.45335140 8.28661866 3.93894498
3.03420399 10.05753191 6.65213018
2.05127156 4.65582233 8.91057919
5.45080939 10.99852116 7.19017348
4.12700281 4.29250389 7.73008892
3.00076291 6.46866223 6.15641289
2.85840374 8.44206884 9.84677984
4.97625905 6.65274679 7.53367149
4.68518769 8.84209003 8.39803499
4.12180570 11.31372302 6.32016681
4.82908699 12.09920251 8.54617383
3.77750231 12.00658204 8.47186285
5.13763758 11.90439881 9.51158090
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
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 258501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3294. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 138322. 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 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1363
Maximum index for augmentation-charges 1481 (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 : 1728
total energy-change (2. order) : 0.6679194E+03 (-0.4146153E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13191.36410915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.36605629
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00501659
eigenvalues EBANDS = -206.96620967
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 667.91938318 eV
energy without entropy = 667.92439978 energy(sigma->0) = 667.92105538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.7530461E+03 (-0.7173510E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13191.36410915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.36605629
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00645857
eigenvalues EBANDS = -960.01087968
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.12672880 eV
energy without entropy = -85.12027024 energy(sigma->0) = -85.12457595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.8918924E+02 (-0.8755251E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13191.36410915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.36605629
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03199964
eigenvalues EBANDS = -1049.17457568
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.31596587 eV
energy without entropy = -174.28396624 energy(sigma->0) = -174.30529933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.3314871E+01 (-0.3294645E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13191.36410915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.36605629
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03506491
eigenvalues EBANDS = -1052.48638180
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.63083726 eV
energy without entropy = -177.59577235 energy(sigma->0) = -177.61914896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) :-0.1435530E+00 (-0.1434743E+00)
number of electron 142.0000028 magnetization 31.0075717
augmentation part -6.1682327 magnetization 28.6787682
Broyden mixing:
rms(total) = 0.28342E+01 rms(broyden)= 0.28338E+01
rms(prec ) = 0.29496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13191.36410915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.36605629
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.03513920
eigenvalues EBANDS = -1052.62986055
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.77439031 eV
energy without entropy = -177.73925111 energy(sigma->0) = -177.76267724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.3051163E+02 (-0.7574038E+01)
number of electron 142.0000023 magnetization 26.0833783
augmentation part -6.3160069 magnetization 23.1073121
Broyden mixing:
rms(total) = 0.16731E+01 rms(broyden)= 0.16728E+01
rms(prec ) = 0.17376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13295.70702505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.79823399
PAW double counting = 6637.30626351 -6079.80620206
entropy T*S EENTRO = -0.01628292
eigenvalues EBANDS = -939.28566753
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.26276095 eV
energy without entropy = -147.24647802 energy(sigma->0) = -147.25733330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.2155254E+01 (-0.1877476E+01)
number of electron 142.0000020 magnetization 21.6568215
augmentation part -6.4494896 magnetization 18.6699302
Broyden mixing:
rms(total) = 0.11313E+01 rms(broyden)= 0.11312E+01
rms(prec ) = 0.11646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
1.3602 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13362.13511526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.97425385
PAW double counting = 9888.91136717 -9332.49123124
entropy T*S EENTRO = -0.02142360
eigenvalues EBANDS = -874.75174530
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.41801498 eV
energy without entropy = -149.39659139 energy(sigma->0) = -149.41087378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.8964120E+00 (-0.3186762E+00)
number of electron 142.0000020 magnetization 16.5507595
augmentation part -6.3864368 magnetization 13.8425092
Broyden mixing:
rms(total) = 0.77323E+00 rms(broyden)= 0.77321E+00
rms(prec ) = 0.78760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.0865 0.9918 0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13395.02058040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.03489045
PAW double counting = 12084.28036136 -11528.24080679
entropy T*S EENTRO = -0.01464923
eigenvalues EBANDS = -842.32824855
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.31442697 eV
energy without entropy = -150.29977774 energy(sigma->0) = -150.30954389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.5120711E+01 (-0.3176623E+00)
number of electron 142.0000021 magnetization 13.8157660
augmentation part -6.2646008 magnetization 11.9570656
Broyden mixing:
rms(total) = 0.58333E+00 rms(broyden)= 0.58328E+00
rms(prec ) = 0.59355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
2.4345 0.9538 0.8140 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13427.73060226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.98261039
PAW double counting = 13641.95877054 -13086.16713159
entropy T*S EENTRO = -0.02415924
eigenvalues EBANDS = -812.53379259
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.43513845 eV
energy without entropy = -155.41097921 energy(sigma->0) = -155.42708537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.3495028E+01 (-0.9900735E-01)
number of electron 142.0000021 magnetization 8.2458649
augmentation part -6.2465212 magnetization 6.9628064
Broyden mixing:
rms(total) = 0.47811E+00 rms(broyden)= 0.47811E+00
rms(prec ) = 0.48535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.8209 1.1292 1.1292 0.7707 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13445.75862729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.24378461
PAW double counting = 14077.56901650 -13521.85189312
entropy T*S EENTRO = -0.01919235
eigenvalues EBANDS = -796.67007239
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.93016616 eV
energy without entropy = -158.91097381 energy(sigma->0) = -158.92376871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8971387E+01 (-0.6649436E+00)
number of electron 142.0000019 magnetization 3.8576790
augmentation part -6.2735826 magnetization 3.6146288
Broyden mixing:
rms(total) = 0.34959E+00 rms(broyden)= 0.34952E+00
rms(prec ) = 0.36189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
4.0426 1.8411 0.8543 0.8543 0.8024 0.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13468.22090041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.53040356
PAW double counting = 14383.33227747 -13827.54492791
entropy T*S EENTRO = -0.00165096
eigenvalues EBANDS = -778.98033493
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.90155320 eV
energy without entropy = -167.89990224 energy(sigma->0) = -167.90100288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.7059385E+01 (-0.5893255E+00)
number of electron 142.0000019 magnetization 2.3120519
augmentation part -6.2778728 magnetization 2.3617238
Broyden mixing:
rms(total) = 0.25534E+00 rms(broyden)= 0.25532E+00
rms(prec ) = 0.27410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
4.9354 2.3305 0.9735 0.9735 0.8266 0.5994 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13470.25683034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.81634037
PAW double counting = 14125.65245170 -13569.58567030
entropy T*S EENTRO = 0.03360256
eigenvalues EBANDS = -780.03253898
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.96093862 eV
energy without entropy = -174.99454118 energy(sigma->0) = -174.97213948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.3864009E+01 (-0.3728657E+00)
number of electron 142.0000020 magnetization 1.7535030
augmentation part -6.2448549 magnetization 1.7128207
Broyden mixing:
rms(total) = 0.12950E+00 rms(broyden)= 0.12944E+00
rms(prec ) = 0.14768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
5.5754 2.5556 1.0582 1.0582 0.8988 0.8988 0.6202 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13457.60415308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.82270752
PAW double counting = 13613.38363726 -13057.08910608
entropy T*S EENTRO = 0.03657145
eigenvalues EBANDS = -793.77357660
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.82494748 eV
energy without entropy = -178.86151893 energy(sigma->0) = -178.83713796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.1423130E+01 (-0.1213622E+00)
number of electron 142.0000020 magnetization 1.1022953
augmentation part -6.2162355 magnetization 1.0520587
Broyden mixing:
rms(total) = 0.10648E+00 rms(broyden)= 0.10643E+00
rms(prec ) = 0.12293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6756
6.0749 2.7418 1.4377 0.9607 0.9607 0.9456 0.7338 0.6125 0.6125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13445.95210872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.11365361
PAW double counting = 13376.60147451 -12820.23378193
entropy T*S EENTRO = 0.03599496
eigenvalues EBANDS = -805.63038989
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.24807759 eV
energy without entropy = -180.28407255 energy(sigma->0) = -180.26007591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.6601594E+00 (-0.4069062E-01)
number of electron 142.0000020 magnetization 0.5653452
augmentation part -6.2191142 magnetization 0.5336179
Broyden mixing:
rms(total) = 0.65882E-01 rms(broyden)= 0.65874E-01
rms(prec ) = 0.77853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
6.6830 2.5681 2.0296 1.0535 1.0535 0.8214 0.7895 0.7895 0.6077 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9526.58701830
-Hartree energ DENC = -13436.03480061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.79253294
PAW double counting = 13332.70131055 -12776.32337296
entropy T*S EENTRO = 0.03586618
eigenvalues EBANDS = -815.53909430
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.90823698 eV
energy without entropy = -180.94410316 energy(sigma->0) = -180.92019238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------