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 22:39:07
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 0.934 0.537 0.074- 19 2.30 3 2.42 14 2.45
2 0.850 0.310 0.389- 20 2.31 13 2.32 4 2.35 24 2.47
3 0.128 0.456 0.171- 8 2.32 17 2.39 7 2.41 1 2.42
4 0.144 0.311 0.325- 7 2.33 2 2.35 8 2.37 18 2.43
5 0.817 0.325 0.033- 7 2.34 14 2.36 23 2.39 10 2.40
6 0.948 0.457 0.509- 8 2.35 24 2.39 13 2.42 9 2.46 11 2.50
7 0.095 0.338 0.118- 4 2.33 21 2.34 5 2.34 3 2.41
8 0.177 0.427 0.376- 3 2.32 6 2.35 22 2.35 4 2.37
9 0.901 0.576 0.570- 11 2.32 27 2.42 6 2.46
10 0.773 0.252 0.859- 28 2.38 12 2.39 5 2.40 31 2.47
11 0.121 0.518 0.671- 9 2.32 16 2.33 25 2.42 6 2.50
12 0.010 0.225 0.724- 26 2.36 10 2.39 15 2.52
13 0.914 0.343 0.590- 31 2.29 2 2.32 15 2.38 6 2.42
14 0.862 0.436 0.954- 32 2.33 5 2.36 16 2.37 1 2.45
15 0.170 0.337 0.713- 29 2.36 16 2.37 13 2.38 26 2.47 12 2.52
16 0.114 0.437 0.828- 30 2.31 11 2.33 15 2.37 14 2.37
17 0.432 0.452 0.123- 30 2.32 19 2.33 3 2.39 23 2.44
18 0.335 0.237 0.443- 20 2.31 4 2.43 29 2.45
19 0.713 0.485 0.182- 1 2.30 17 2.33 24 2.35
20 0.565 0.285 0.337- 18 2.31 2 2.31 23 2.36
21 0.331 0.315 0.988- 7 2.34 26 2.36 30 2.37 23 2.38
22 0.449 0.440 0.473- 8 2.35 25 2.35 29 2.38 24 2.41
23 0.546 0.336 0.140- 20 2.36 21 2.38 5 2.39 17 2.44
24 0.723 0.425 0.368- 19 2.35 6 2.39 22 2.41 2 2.47
25 0.409 0.540 0.589- 33 1.78 27 2.35 22 2.35 11 2.42
26 0.280 0.237 0.827- 21 2.36 12 2.36 28 2.42 15 2.47
27 0.666 0.545 0.707- 34 1.66 32 2.35 25 2.35 9 2.42
28 0.551 0.214 0.721- 10 2.38 26 2.42 31 2.52
29 0.408 0.335 0.575- 15 2.36 22 2.38 31 2.41 18 2.45
30 0.387 0.427 0.916- 32 2.30 16 2.31 17 2.32 21 2.37
31 0.664 0.334 0.706- 13 2.29 32 2.33 29 2.41 10 2.47 28 2.52
32 0.642 0.439 0.806- 30 2.30 14 2.33 31 2.33 27 2.35
33 0.367 0.614 0.499- 35 1.04 25 1.78
34 0.651 0.604 0.816- 36 0.98 27 1.66
35 0.367 0.657 0.556- 33 1.04
36 0.745 0.609 0.877- 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)
0.934368410 0.537406890 0.074022000
0.850191450 0.309618630 0.389360420
0.128314470 0.456490840 0.171265360
0.143500610 0.310572870 0.324831810
0.816561520 0.324947690 0.032935180
0.948282140 0.456944090 0.509488490
0.095344610 0.338183610 0.118391880
0.177013690 0.427087570 0.375834430
0.900928510 0.576227000 0.569547070
0.772674310 0.251658770 0.858900430
0.121132750 0.517650960 0.670897920
0.009591360 0.225267590 0.723887040
0.913572780 0.342778200 0.589825600
0.861925500 0.435543730 0.954290700
0.169823370 0.336919100 0.712811640
0.114014730 0.436704090 0.828234240
0.432312610 0.452118440 0.123084440
0.335277550 0.237336760 0.443420660
0.712534960 0.485440130 0.181883420
0.565309250 0.284715550 0.336535530
0.330784020 0.314841190 0.987764010
0.449177550 0.440262820 0.472706820
0.546392020 0.336455540 0.140409100
0.723193210 0.424589570 0.368085710
0.409089110 0.540212270 0.588623860
0.279627240 0.236971230 0.826655260
0.665657930 0.544731650 0.707428510
0.551461860 0.214124490 0.721078830
0.408393630 0.334505280 0.575434470
0.387427920 0.426895420 0.916461660
0.663965840 0.334105050 0.705714340
0.642212370 0.438692150 0.806355820
0.367325170 0.614005800 0.498942980
0.651317360 0.604145550 0.815958510
0.367091740 0.656662860 0.555740610
0.745271830 0.608732620 0.876561620
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)
0.93436841 0.53740689 0.07402200
0.85019145 0.30961863 0.38936042
0.12831447 0.45649084 0.17126536
0.14350061 0.31057287 0.32483181
0.81656152 0.32494769 0.03293518
0.94828214 0.45694409 0.50948849
0.09534461 0.33818361 0.11839188
0.17701369 0.42708757 0.37583443
0.90092851 0.57622700 0.56954707
0.77267431 0.25165877 0.85890043
0.12113275 0.51765096 0.67089792
0.00959136 0.22526759 0.72388704
0.91357278 0.34277820 0.58982560
0.86192550 0.43554373 0.95429070
0.16982337 0.33691910 0.71281164
0.11401473 0.43670409 0.82823424
0.43231261 0.45211844 0.12308444
0.33527755 0.23733676 0.44342066
0.71253496 0.48544013 0.18188342
0.56530925 0.28471555 0.33653553
0.33078402 0.31484119 0.98776401
0.44917755 0.44026282 0.47270682
0.54639202 0.33645554 0.14040910
0.72319321 0.42458957 0.36808571
0.40908911 0.54021227 0.58862386
0.27962724 0.23697123 0.82665526
0.66565793 0.54473165 0.70742851
0.55146186 0.21412449 0.72107883
0.40839363 0.33450528 0.57543447
0.38742792 0.42689542 0.91646166
0.66396584 0.33410505 0.70571434
0.64221237 0.43869215 0.80635582
0.36732517 0.61400580 0.49894298
0.65131736 0.60414555 0.81595851
0.36709174 0.65666286 0.55574061
0.74527183 0.60873262 0.87656162
position of ions in cartesian coordinates (Angst):
7.16015856 10.56708542 0.80219566
6.51510210 6.08806208 4.21960011
0.98328662 8.97602504 1.85604724
1.09965952 6.10682540 3.52028678
6.25739258 6.38947892 0.35692711
7.26678087 8.98493734 5.52145923
0.73063528 6.64973814 1.28304359
1.35647361 8.39786560 4.07301543
6.90390526 11.33040912 6.17232968
5.92108050 4.94839156 9.30812727
0.92825238 10.17862259 7.27069519
0.07349955 4.42945915 7.84495206
7.00079957 6.74008202 6.39209338
6.60502130 8.56413992 10.34189643
1.30137347 6.62487396 7.72492507
0.87370628 8.58695619 8.97578980
3.31285476 8.89005010 1.33389808
2.56926539 4.66677645 4.80546498
5.46022665 9.54525782 1.97111791
4.33202131 5.59839033 3.64712304
2.53483102 6.19075380 10.70465540
3.44209248 8.65693186 5.12284671
4.18705669 6.61575893 1.52164992
5.54190189 8.34874717 3.98904054
3.13489076 10.62224789 6.37906981
2.14281150 4.65958899 8.95867798
5.10100328 10.71111291 7.66658669
4.22590738 4.21035126 7.81451876
3.12956123 6.57741077 6.23613296
2.96889889 8.39408733 9.93193329
5.08803663 6.56954101 7.64800979
4.92133761 8.62604761 8.73868767
2.81484951 12.07325745 5.40717480
4.99111006 11.87937436 8.84275452
2.81306071 12.91202748 6.02270548
5.71109256 11.96957038 9.49952618
--------------------------------------------------------------------------------------------------------
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 258497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3290. 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 1365
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) : 0.6575284E+03 (-0.4145633E+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 = 9090.24944424
-Hartree energ DENC = -12762.33769557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.16690091
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00550817
eigenvalues EBANDS = -209.25573737
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 657.52837515 eV
energy without entropy = 657.52286698 energy(sigma->0) = 657.52653909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.7463786E+03 (-0.7097814E+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 = 9090.24944424
-Hartree energ DENC = -12762.33769557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.16690091
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01134283
eigenvalues EBANDS = -955.61751927
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85025775 eV
energy without entropy = -88.83891492 energy(sigma->0) = -88.84647681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.8686088E+02 (-0.8527849E+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 = 9090.24944424
-Hartree energ DENC = -12762.33769557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.16690091
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01329653
eigenvalues EBANDS = -1042.47644779
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.71113997 eV
energy without entropy = -175.69784344 energy(sigma->0) = -175.70670779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.2997601E+01 (-0.2980754E+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 = 9090.24944424
-Hartree energ DENC = -12762.33769557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.16690091
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01119057
eigenvalues EBANDS = -1045.47615462
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.70874084 eV
energy without entropy = -178.69755027 energy(sigma->0) = -178.70501065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) :-0.1284886E+00 (-0.1284291E+00)
number of electron 142.0000060 magnetization 31.0024598
augmentation part -6.0981300 magnetization 28.7135993
Broyden mixing:
rms(total) = 0.28479E+01 rms(broyden)= 0.28472E+01
rms(prec ) = 0.29683E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -12762.33769557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.16690091
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01118849
eigenvalues EBANDS = -1045.60464533
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.83722947 eV
energy without entropy = -178.82604097 energy(sigma->0) = -178.83349997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) : 0.3294349E+02 (-0.7945712E+01)
number of electron 142.0000054 magnetization 26.0919975
augmentation part -6.2436000 magnetization 23.3684318
Broyden mixing:
rms(total) = 0.16870E+01 rms(broyden)= 0.16866E+01
rms(prec ) = 0.17475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -12873.69987134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.63183150
PAW double counting = 6644.09959761 -6086.69433821
entropy T*S EENTRO = -0.00698804
eigenvalues EBANDS = -924.66711688
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.89373532 eV
energy without entropy = -145.88674728 energy(sigma->0) = -145.89140597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.3562336E+01 (-0.2235805E+01)
number of electron 142.0000044 magnetization 22.0139544
augmentation part -6.4407070 magnetization 19.4461163
Broyden mixing:
rms(total) = 0.11770E+01 rms(broyden)= 0.11769E+01
rms(prec ) = 0.12125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
1.3131 0.7527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -12940.68284710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.22639207
PAW double counting = 9962.53708274 -9406.27158566
entropy T*S EENTRO = 0.00042838
eigenvalues EBANDS = -860.51957043
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.45607109 eV
energy without entropy = -149.45649948 energy(sigma->0) = -149.45621389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) :-0.8601571E+00 (-0.2647092E+00)
number of electron 142.0000045 magnetization 16.3453652
augmentation part -6.3862458 magnetization 13.9013297
Broyden mixing:
rms(total) = 0.79429E+00 rms(broyden)= 0.79426E+00
rms(prec ) = 0.80874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
2.0514 1.0522 0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -12967.22928841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.49289661
PAW double counting = 11967.02824713 -11411.04025204
entropy T*S EENTRO = 0.00545450
eigenvalues EBANDS = -834.29430580
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.31622819 eV
energy without entropy = -150.32168269 energy(sigma->0) = -150.31804636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.6447006E+01 (-0.4321215E+00)
number of electron 142.0000050 magnetization 13.9499250
augmentation part -6.2367339 magnetization 12.1345772
Broyden mixing:
rms(total) = 0.59268E+00 rms(broyden)= 0.59260E+00
rms(prec ) = 0.60479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
2.3649 1.0415 0.6581 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -13001.12712558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.27374892
PAW double counting = 13701.70178503 -13145.93806143
entropy T*S EENTRO = -0.01511344
eigenvalues EBANDS = -803.81778325
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.76323457 eV
energy without entropy = -156.74812112 energy(sigma->0) = -156.75819675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.3446214E+01 (-0.1034413E+00)
number of electron 142.0000050 magnetization 8.3094334
augmentation part -6.2196377 magnetization 6.8577662
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47965E+00
rms(prec ) = 0.48679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
2.7837 1.1431 1.1431 0.7684 0.6004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -13018.94168254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.52976403
PAW double counting = 14099.73017417 -13544.07828035
entropy T*S EENTRO = -0.02843105
eigenvalues EBANDS = -788.06827799
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.20944876 eV
energy without entropy = -160.18101771 energy(sigma->0) = -160.19997174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.9688938E+01 (-0.8211286E+00)
number of electron 142.0000046 magnetization 4.3463252
augmentation part -6.2853572 magnetization 3.9812308
Broyden mixing:
rms(total) = 0.38690E+00 rms(broyden)= 0.38678E+00
rms(prec ) = 0.40569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
3.9449 1.7131 0.8901 0.8091 0.8091 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -13047.49868254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.94958691
PAW double counting = 14553.72476965 -13998.12150529
entropy T*S EENTRO = -0.01051142
eigenvalues EBANDS = -764.74968359
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.89838706 eV
energy without entropy = -169.88787564 energy(sigma->0) = -169.89488325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.6358716E+01 (-0.4936697E+00)
number of electron 142.0000045 magnetization 2.0660228
augmentation part -6.2958445 magnetization 2.0951464
Broyden mixing:
rms(total) = 0.29146E+00 rms(broyden)= 0.29142E+00
rms(prec ) = 0.31234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
5.0947 2.3377 0.9324 0.9324 0.8752 0.6008 0.7011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -13046.64892424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.08915203
PAW double counting = 14270.05370865 -13714.14141055
entropy T*S EENTRO = 0.03310189
eigenvalues EBANDS = -768.17124000
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.25710326 eV
energy without entropy = -176.29020514 energy(sigma->0) = -176.26813722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3998633E+01 (-0.4379744E+00)
number of electron 142.0000047 magnetization 1.3629410
augmentation part -6.2437774 magnetization 1.3757423
Broyden mixing:
rms(total) = 0.11564E+00 rms(broyden)= 0.11550E+00
rms(prec ) = 0.13174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
5.9592 2.4936 0.9848 0.9848 0.9449 0.9449 0.6427 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -13032.55775028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.40312191
PAW double counting = 13584.88500598 -13028.65112224
entropy T*S EENTRO = 0.04071094
eigenvalues EBANDS = -783.27627148
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.25573597 eV
energy without entropy = -180.29644690 energy(sigma->0) = -180.26930628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.1218028E+01 (-0.9192803E-01)
number of electron 142.0000048 magnetization 0.9215281
augmentation part -6.2168459 magnetization 0.9148851
Broyden mixing:
rms(total) = 0.77444E-01 rms(broyden)= 0.77397E-01
rms(prec ) = 0.93669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
6.4184 2.5866 1.4804 0.9704 0.9704 0.8620 0.7623 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9090.24944424
-Hartree energ DENC = -13024.45335879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.44433009
PAW double counting = 13410.81484491 -12854.56547651
entropy T*S EENTRO = 0.03800884
eigenvalues EBANDS = -791.57026510
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.47376370 eV
energy without entropy = -181.51177254 energy(sigma->0) = -181.48643332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------