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 22:39:04
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 0.928 0.538 0.072- 19 2.30 3 2.42 14 2.46
2 0.849 0.309 0.387- 20 2.31 13 2.32 4 2.35 24 2.48
3 0.123 0.457 0.169- 8 2.32 17 2.39 7 2.41 1 2.42
4 0.141 0.311 0.321- 7 2.33 2 2.35 8 2.37 18 2.42
5 0.813 0.324 0.030- 7 2.34 14 2.36 23 2.39 10 2.40
6 0.943 0.458 0.507- 8 2.35 24 2.41 13 2.42 9 2.44 11 2.53
7 0.091 0.339 0.115- 4 2.33 5 2.34 21 2.34 3 2.41
8 0.171 0.428 0.373- 3 2.32 22 2.35 6 2.35 4 2.37
9 0.905 0.577 0.567- 11 2.31 27 2.44 6 2.44
10 0.769 0.252 0.855- 28 2.38 12 2.39 5 2.40 31 2.47
11 0.122 0.518 0.671- 9 2.31 16 2.33 25 2.42 6 2.53
12 0.005 0.225 0.719- 26 2.36 10 2.39 15 2.52
13 0.910 0.343 0.587- 31 2.29 2 2.32 15 2.38 6 2.42
14 0.859 0.435 0.954- 32 2.31 5 2.36 16 2.36 1 2.46
15 0.166 0.337 0.710- 29 2.36 16 2.37 13 2.38 26 2.46 12 2.52
16 0.110 0.436 0.827- 30 2.31 11 2.33 14 2.36 15 2.37
17 0.427 0.452 0.120- 30 2.32 19 2.33 3 2.39 23 2.44
18 0.333 0.238 0.439- 20 2.30 4 2.42 29 2.45
19 0.709 0.484 0.179- 1 2.30 17 2.33 24 2.35
20 0.563 0.286 0.334- 18 2.30 2 2.31 23 2.36
21 0.327 0.315 0.984- 7 2.34 26 2.36 30 2.38 23 2.38
22 0.444 0.442 0.469- 8 2.35 25 2.37 29 2.38 24 2.41
23 0.542 0.337 0.137- 20 2.36 21 2.38 5 2.39 17 2.44
24 0.718 0.424 0.365- 19 2.35 6 2.41 22 2.41 2 2.48
25 0.415 0.539 0.598- 33 1.79 27 2.32 22 2.37 11 2.42
26 0.274 0.237 0.823- 21 2.36 12 2.36 28 2.42 15 2.46
27 0.675 0.541 0.708- 34 1.66 25 2.32 32 2.33 9 2.44
28 0.547 0.214 0.718- 10 2.38 26 2.42 31 2.51
29 0.402 0.336 0.571- 15 2.36 22 2.38 31 2.41 18 2.45
30 0.383 0.427 0.914- 32 2.31 16 2.31 17 2.32 21 2.38
31 0.659 0.333 0.701- 13 2.29 32 2.33 29 2.41 10 2.47 28 2.51
32 0.642 0.436 0.806- 30 2.31 14 2.31 31 2.33 27 2.33
33 0.391 0.622 0.533- 35 1.08 25 1.79
34 0.658 0.602 0.812- 36 0.98 27 1.66
35 0.437 0.658 0.600- 33 1.08
36 0.744 0.606 0.878- 34 0.98
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)
0.928285550 0.538301940 0.072221130
0.848848350 0.308586070 0.386762270
0.123175580 0.457081250 0.168767800
0.140967180 0.311374570 0.321097570
0.812618710 0.324397930 0.030475940
0.942712660 0.457549530 0.507172760
0.091073490 0.338573810 0.115165670
0.171451830 0.427741450 0.373360200
0.905387860 0.576581530 0.566532470
0.768851420 0.251572050 0.854959610
0.121552820 0.517757460 0.670751460
0.004785990 0.224807820 0.719409600
0.909542660 0.343426800 0.586756260
0.859015440 0.435128300 0.953512110
0.165597110 0.336577440 0.710283270
0.109528530 0.436098380 0.826597830
0.427252710 0.452422300 0.120450470
0.332978270 0.238265370 0.439470820
0.708941890 0.484199460 0.178907390
0.563009030 0.286199330 0.333806960
0.326513180 0.314733200 0.984325420
0.443690250 0.441799260 0.469060030
0.541853420 0.336982880 0.136976800
0.717590590 0.423533570 0.365372160
0.415454770 0.538643460 0.597589360
0.274389300 0.236599120 0.823396900
0.674867140 0.540567200 0.707685110
0.546517410 0.213826930 0.718465490
0.402235030 0.335931970 0.571203430
0.383229300 0.426962330 0.913753690
0.658590550 0.333262690 0.700542920
0.641619400 0.436119320 0.806103120
0.391072960 0.621538420 0.532628270
0.657513180 0.601958110 0.812081830
0.436568040 0.658296360 0.599934030
0.743781880 0.606148420 0.877790280
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)
0.92828555 0.53830194 0.07222113
0.84884835 0.30858607 0.38676227
0.12317558 0.45708125 0.16876780
0.14096718 0.31137457 0.32109757
0.81261871 0.32439793 0.03047594
0.94271266 0.45754953 0.50717276
0.09107349 0.33857381 0.11516567
0.17145183 0.42774145 0.37336020
0.90538786 0.57658153 0.56653247
0.76885142 0.25157205 0.85495961
0.12155282 0.51775746 0.67075146
0.00478599 0.22480782 0.71940960
0.90954266 0.34342680 0.58675626
0.85901544 0.43512830 0.95351211
0.16559711 0.33657744 0.71028327
0.10952853 0.43609838 0.82659783
0.42725271 0.45242230 0.12045047
0.33297827 0.23826537 0.43947082
0.70894189 0.48419946 0.17890739
0.56300903 0.28619933 0.33380696
0.32651318 0.31473320 0.98432542
0.44369025 0.44179926 0.46906003
0.54185342 0.33698288 0.13697680
0.71759059 0.42353357 0.36537216
0.41545477 0.53864346 0.59758936
0.27438930 0.23659912 0.82339690
0.67486714 0.54056720 0.70768511
0.54651741 0.21382693 0.71846549
0.40223503 0.33593197 0.57120343
0.38322930 0.42696233 0.91375369
0.65859055 0.33326269 0.70054292
0.64161940 0.43611932 0.80610312
0.39107296 0.62153842 0.53262827
0.65751318 0.60195811 0.81208183
0.43656804 0.65829636 0.59993403
0.74378188 0.60614842 0.87779028
position of ions in cartesian coordinates (Angst):
7.11354500 10.58468488 0.78267916
6.50480979 6.06775875 4.19144328
0.94390679 8.98763433 1.82898053
1.08024560 6.12258931 3.47981785
6.22717844 6.37866894 0.33027569
7.22410138 8.99684216 5.49636307
0.69790526 6.65741068 1.24808031
1.31385252 8.41072291 4.04620156
6.93807771 11.33738028 6.13965968
5.89178532 4.94668638 9.26541958
0.93147141 10.18071671 7.26910797
0.03667552 4.42041865 7.79642888
6.96991636 6.75283551 6.35883015
6.58272122 8.55597128 10.33345865
1.26898721 6.61815586 7.69752447
0.83932808 8.57504606 8.95805560
3.27408024 8.89602493 1.30535306
2.55164578 4.68503580 4.76265954
5.43269260 9.52086240 1.93886590
4.31439450 5.62756605 3.61755282
2.50210315 6.18863038 10.66739050
3.40004275 8.68714303 5.08332550
4.15227694 6.62612807 1.48445320
5.49896845 8.32798294 3.95963309
3.18367145 10.59140022 6.47623127
2.10267264 4.65227216 8.92336629
5.17157438 10.62922691 7.66936754
4.18801756 4.20450031 7.78619732
3.08236726 6.60546392 6.19028008
2.93672445 8.39540299 9.90258631
5.04684524 6.55297760 7.59196577
4.91679362 8.57545780 8.73594910
2.99683120 12.22137211 5.77223105
5.03858925 11.83636251 8.80074193
3.34546455 12.94414716 6.50164107
5.69967492 11.91875700 9.51284149
--------------------------------------------------------------------------------------------------------
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 258502. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3295. 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 1368
Maximum index for augmentation-charges 1484 (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) : 0.6585077E+03 (-0.4144857E+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 = 9106.67140328
-Hartree energ DENC = -12779.31347913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10092030
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00433112
eigenvalues EBANDS = -207.77872706
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.50770226 eV
energy without entropy = 658.51203338 energy(sigma->0) = 658.50914596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.7461877E+03 (-0.7093554E+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 = 9106.67140328
-Hartree energ DENC = -12779.31347913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10092030
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01801215
eigenvalues EBANDS = -953.95272919
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.67998090 eV
energy without entropy = -87.66196875 energy(sigma->0) = -87.67397685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.8772355E+02 (-0.8602653E+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 = 9106.67140328
-Hartree energ DENC = -12779.31347913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10092030
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01439369
eigenvalues EBANDS = -1041.67989930
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.40353256 eV
energy without entropy = -175.38913887 energy(sigma->0) = -175.39873466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.3005395E+01 (-0.2987946E+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 = 9106.67140328
-Hartree energ DENC = -12779.31347913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10092030
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01284123
eigenvalues EBANDS = -1044.68684681
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.40892760 eV
energy without entropy = -178.39608638 energy(sigma->0) = -178.40464719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) :-0.1376448E+00 (-0.1375744E+00)
number of electron 141.9999959 magnetization 31.0102932
augmentation part -6.1094122 magnetization 28.6651579
Broyden mixing:
rms(total) = 0.28438E+01 rms(broyden)= 0.28432E+01
rms(prec ) = 0.29647E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -12779.31347913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10092030
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01276721
eigenvalues EBANDS = -1044.82456559
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.54657236 eV
energy without entropy = -178.53380515 energy(sigma->0) = -178.54231662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) : 0.3287215E+02 (-0.7922627E+01)
number of electron 141.9999962 magnetization 26.0713112
augmentation part -6.2604344 magnetization 23.4333073
Broyden mixing:
rms(total) = 0.16876E+01 rms(broyden)= 0.16873E+01
rms(prec ) = 0.17464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9441
0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -12890.14822672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.68899407
PAW double counting = 6641.19126023 -6083.78236005
entropy T*S EENTRO = -0.01360300
eigenvalues EBANDS = -924.36127113
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.67442266 eV
energy without entropy = -145.66081966 energy(sigma->0) = -145.66988832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.3328400E+01 (-0.2189532E+01)
number of electron 141.9999966 magnetization 21.9145200
augmentation part -6.4506373 magnetization 19.3921328
Broyden mixing:
rms(total) = 0.11731E+01 rms(broyden)= 0.11729E+01
rms(prec ) = 0.12075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
1.3190 0.7555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -12955.87447967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.14913779
PAW double counting = 9967.40176931 -9411.12641490
entropy T*S EENTRO = -0.00091463
eigenvalues EBANDS = -861.38241693
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.00282254 eV
energy without entropy = -149.00190790 energy(sigma->0) = -149.00251766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.1078972E+01 (-0.2613679E+00)
number of electron 141.9999965 magnetization 16.3448423
augmentation part -6.3950336 magnetization 13.9916668
Broyden mixing:
rms(total) = 0.79232E+00 rms(broyden)= 0.79230E+00
rms(prec ) = 0.80613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.0541 1.0540 0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -12982.92559619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.54317208
PAW double counting = 12005.35509293 -11449.36179128
entropy T*S EENTRO = 0.00560691
eigenvalues EBANDS = -834.74070687
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.08179450 eV
energy without entropy = -150.08740141 energy(sigma->0) = -150.08366347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.6348067E+01 (-0.4010868E+00)
number of electron 141.9999964 magnetization 13.8533460
augmentation part -6.2515947 magnetization 12.1254084
Broyden mixing:
rms(total) = 0.59013E+00 rms(broyden)= 0.59005E+00
rms(prec ) = 0.60160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
2.3621 1.0498 0.6567 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -13016.08860595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.30482230
PAW double counting = 13683.47389483 -13127.71091798
entropy T*S EENTRO = -0.01555851
eigenvalues EBANDS = -804.91262348
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.42986132 eV
energy without entropy = -156.41430281 energy(sigma->0) = -156.42467515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.3645540E+01 (-0.1059229E+00)
number of electron 141.9999964 magnetization 8.1420073
augmentation part -6.2353161 magnetization 6.7915652
Broyden mixing:
rms(total) = 0.47639E+00 rms(broyden)= 0.47638E+00
rms(prec ) = 0.48287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
2.8277 1.1591 1.1591 0.7637 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -13033.97767536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.66849942
PAW double counting = 14104.34816216 -13548.69351280
entropy T*S EENTRO = -0.02846474
eigenvalues EBANDS = -789.18418331
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.07540140 eV
energy without entropy = -160.04693666 energy(sigma->0) = -160.06591315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.9691490E+01 (-0.8019222E+00)
number of electron 141.9999966 magnetization 4.2278877
augmentation part -6.2949282 magnetization 3.9296453
Broyden mixing:
rms(total) = 0.37561E+00 rms(broyden)= 0.37550E+00
rms(prec ) = 0.39345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
3.9214 1.7231 0.8824 0.8212 0.8212 0.6038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -13061.77457602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.12538004
PAW double counting = 14563.83883661 -14008.21875499
entropy T*S EENTRO = -0.00595823
eigenvalues EBANDS = -766.60983087
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.76689147 eV
energy without entropy = -169.76093324 energy(sigma->0) = -169.76490539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.6325888E+01 (-0.4930033E+00)
number of electron 141.9999966 magnetization 1.9727561
augmentation part -6.3024098 magnetization 2.0156229
Broyden mixing:
rms(total) = 0.27138E+00 rms(broyden)= 0.27135E+00
rms(prec ) = 0.29083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6441
5.1216 2.3351 0.9421 0.9421 0.8670 0.5999 0.7008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -13059.80301397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.30008465
PAW double counting = 14237.24328133 -13681.30689033
entropy T*S EENTRO = 0.03589624
eigenvalues EBANDS = -771.09074030
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.09277961 eV
energy without entropy = -176.12867585 energy(sigma->0) = -176.10474503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.3922928E+01 (-0.4319253E+00)
number of electron 141.9999965 magnetization 1.3078222
augmentation part -6.2497741 magnetization 1.3200829
Broyden mixing:
rms(total) = 0.11127E+00 rms(broyden)= 0.11113E+00
rms(prec ) = 0.12769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7000
5.9868 2.4960 0.9843 0.9843 0.9450 0.9450 0.6377 0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -13046.00667047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.51953837
PAW double counting = 13582.97012262 -13026.72131021
entropy T*S EENTRO = 0.03935322
eigenvalues EBANDS = -785.90643680
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.01570794 eV
energy without entropy = -180.05506116 energy(sigma->0) = -180.02882568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.1111743E+01 (-0.7911725E-01)
number of electron 141.9999965 magnetization 0.8834040
augmentation part -6.2282936 magnetization 0.8778713
Broyden mixing:
rms(total) = 0.74734E-01 rms(broyden)= 0.74698E-01
rms(prec ) = 0.91166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
6.4323 2.5942 1.5085 0.9752 0.9752 0.8575 0.7620 0.6261 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -13038.62476210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.45170699
PAW double counting = 13431.73984553 -12875.48710228
entropy T*S EENTRO = 0.03647022
eigenvalues EBANDS = -793.46896729
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.12745084 eV
energy without entropy = -181.16392107 energy(sigma->0) = -181.13960758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.4506974E+00 (-0.1891031E-01)
number of electron 141.9999965 magnetization 0.3980840
augmentation part -6.2371389 magnetization 0.3905214
Broyden mixing:
rms(total) = 0.44338E-01 rms(broyden)= 0.44333E-01
rms(prec ) = 0.56521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7313
6.8336 2.5804 2.0756 0.9859 0.9859 0.9528 0.9528 0.7087 0.6165 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9106.67140328
-Hartree energ DENC = -13029.24683473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.05110788
PAW double counting = 13397.04774309 -12840.79531603
entropy T*S EENTRO = 0.03552630
eigenvalues EBANDS = -802.69693105
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.57814821 eV
energy without entropy = -181.61367451 energy(sigma->0) = -181.58999031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------