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 2024.01.31 21:06:30
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.484 0.480 0.550- 25 1.95 27 1.96 5 2.15 26 2.36
2 0.544 0.570 0.384- 4 1.37 3 1.45
3 0.633 0.607 0.394- 8 1.01 10 1.02 9 1.07 2 1.45
4 0.516 0.573 0.297- 11 1.04 13 1.07 12 1.09 2 1.37
5 0.537 0.505 0.681- 24 1.09 6 1.51 7 1.52 1 2.15
6 0.631 0.540 0.676- 20 1.08 18 1.09 19 1.09 5 1.51
7 0.527 0.422 0.737- 21 1.08 23 1.09 22 1.09 5 1.52
8 0.652 0.602 0.458- 3 1.01
9 0.684 0.578 0.354- 3 1.07
10 0.633 0.673 0.377- 3 1.02
11 0.512 0.638 0.276- 4 1.04
12 0.450 0.543 0.292- 4 1.09
13 0.562 0.541 0.253- 4 1.07
14 0.527 0.338 0.470- 25 0.91
15 0.460 0.608 0.454- 17 0.69 26 1.00
16 0.324 0.461 0.528- 27 0.88
17 0.465 0.584 0.415- 15 0.69
18 0.675 0.490 0.648- 6 1.09
19 0.637 0.602 0.638- 6 1.09
20 0.655 0.555 0.743- 6 1.08
21 0.549 0.436 0.805- 7 1.08
22 0.567 0.367 0.713- 7 1.09
23 0.458 0.398 0.741- 7 1.09
24 0.493 0.558 0.705- 5 1.09
25 0.554 0.389 0.488- 14 0.91 1 1.95
26 0.415 0.613 0.502- 15 1.00 1 2.36
27 0.365 0.427 0.553- 16 0.88 1 1.96
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.484232610 0.479664180 0.549656520
0.544033100 0.570112570 0.384409340
0.632816560 0.606752080 0.393691550
0.516071740 0.572526800 0.297147650
0.536681770 0.505222900 0.680626270
0.630874690 0.539934710 0.676379620
0.526673620 0.421834560 0.737248270
0.652306320 0.601707780 0.458081760
0.683940800 0.577615610 0.353828460
0.632910670 0.672817370 0.377131170
0.511995200 0.638428500 0.276425950
0.449902970 0.542644740 0.292156010
0.562261380 0.540937620 0.253177170
0.526880850 0.337551020 0.470343830
0.460454470 0.608422590 0.454089590
0.323985960 0.460629500 0.527647740
0.465111950 0.584278030 0.415449190
0.675286840 0.490357770 0.647774160
0.636715040 0.601757780 0.638059630
0.654862790 0.554503790 0.742989660
0.548675360 0.436393650 0.804564750
0.567094560 0.366866920 0.712650500
0.458438380 0.398075680 0.740762390
0.493419850 0.557918740 0.705050380
0.554081590 0.388964910 0.487603410
0.414520700 0.612645970 0.502066310
0.365043540 0.426903820 0.552925370
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 51
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 1 5 17 3
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -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= -0.514E-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 = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 74.0000 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 = 0.49E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.458206 0.865884 2.856581 0.209953
Thomas-Fermi vector in A = 1.443392
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 14
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.48423261 0.47966418 0.54965652
0.54403310 0.57011257 0.38440934
0.63281656 0.60675208 0.39369155
0.51607174 0.57252680 0.29714765
0.53668177 0.50522290 0.68062627
0.63087469 0.53993471 0.67637962
0.52667362 0.42183456 0.73724827
0.65230632 0.60170778 0.45808176
0.68394080 0.57761561 0.35382846
0.63291067 0.67281737 0.37713117
0.51199520 0.63842850 0.27642595
0.44990297 0.54264474 0.29215601
0.56226138 0.54093762 0.25317717
0.52688085 0.33755102 0.47034383
0.46045447 0.60842259 0.45408959
0.32398596 0.46062950 0.52764774
0.46511195 0.58427803 0.41544919
0.67528684 0.49035777 0.64777416
0.63671504 0.60175778 0.63805963
0.65486279 0.55450379 0.74298966
0.54867536 0.43639365 0.80456475
0.56709456 0.36686692 0.71265050
0.45843838 0.39807568 0.74076239
0.49341985 0.55791874 0.70505038
0.55408159 0.38896491 0.48760341
0.41452070 0.61264597 0.50206631
0.36504354 0.42690382 0.55292537
position of ions in cartesian coordinates (Angst):
7.26348915 7.19496270 8.24484780
8.16049650 8.55168855 5.76614010
9.49224840 9.10128120 5.90537325
7.74107610 8.58790200 4.45721475
8.05022655 7.57834350 10.20939405
9.46312035 8.09902065 10.14569430
7.90010430 6.32751840 11.05872405
9.78459480 9.02561670 6.87122640
10.25911200 8.66423415 5.30742690
9.49366005 10.09226055 5.65696755
7.67992800 9.57642750 4.14638925
6.74854455 8.13967110 4.38234015
8.43392070 8.11406430 3.79765755
7.90321275 5.06326530 7.05515745
6.90681705 9.12633885 6.81134385
4.85978940 6.90944250 7.91471610
6.97667925 8.76417045 6.23173785
10.12930260 7.35536655 9.71661240
9.55072560 9.02636670 9.57089445
9.82294185 8.31755685 11.14484490
8.23013040 6.54590475 12.06847125
8.50641840 5.50300380 10.68975750
6.87657570 5.97113520 11.11143585
7.40129775 8.36878110 10.57575570
8.31122385 5.83447365 7.31405115
6.21781050 9.18968955 7.53099465
5.47565310 6.40355730 8.29388055
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 231833. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3513. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 419. kBytes
wavefun : 16761. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 74.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2758
Maximum index for augmentation-charges 2185 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.5489969E+03 (-0.2042163E+04)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8350.72112756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.41422831
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = -0.06423270
eigenvalues EBANDS = -636.83206262
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 548.99689502 eV
energy without entropy = 549.06112772 energy(sigma->0) = 549.01830592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4725416E+03 (-0.4527143E+03)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8350.72112756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.41422831
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = 0.01163255
eigenvalues EBANDS = -1109.44953064
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.45529225 eV
energy without entropy = 76.44365969 energy(sigma->0) = 76.45141473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.2098690E+03 (-0.2084549E+03)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8350.72112756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.41422831
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.31854196
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.41375581 eV
energy without entropy = -133.42535162 energy(sigma->0) = -133.41762108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2003786E+02 (-0.1995681E+02)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8350.72112756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.41422831
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1339.35640104
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.45161490 eV
energy without entropy = -153.46321071 energy(sigma->0) = -153.45548017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.4243383E+00 (-0.4240340E+00)
number of electron 74.0000030 magnetization
augmentation part 11.3191070 magnetization
Broyden mixing:
rms(total) = 0.23110E+01 rms(broyden)= 0.23087E+01
rms(prec ) = 0.27169E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8350.72112756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.41422831
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1339.78073938
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.87595323 eV
energy without entropy = -153.88754904 energy(sigma->0) = -153.87981850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.1701020E+02 (-0.4268002E+01)
number of electron 74.0000024 magnetization
augmentation part 10.6084382 magnetization
Broyden mixing:
rms(total) = 0.10821E+01 rms(broyden)= 0.10814E+01
rms(prec ) = 0.12043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1243
1.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8494.09068644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95185430
PAW double counting = 4517.65244925 -4563.19482575
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.21222023
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.86575352 eV
energy without entropy = -136.87734933 energy(sigma->0) = -136.86961879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.1719846E+01 (-0.6583909E+00)
number of electron 74.0000024 magnetization
augmentation part 10.5432371 magnetization
Broyden mixing:
rms(total) = 0.60391E+00 rms(broyden)= 0.60377E+00
rms(prec ) = 0.66353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
1.1061 1.7411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8548.89471494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.86252934
PAW double counting = 5517.42431794 -5564.57859916
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1133.98711599
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.14590745 eV
energy without entropy = -135.15750326 energy(sigma->0) = -135.14977272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.5906381E+00 (-0.1076089E+00)
number of electron 74.0000024 magnetization
augmentation part 10.5037861 magnetization
Broyden mixing:
rms(total) = 0.23587E+00 rms(broyden)= 0.23579E+00
rms(prec ) = 0.27490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
2.2878 1.1768 0.8047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8587.34324608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.94381926
PAW double counting = 6308.12962390 -6357.20788447
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1095.10525726
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55526930 eV
energy without entropy = -134.56686512 energy(sigma->0) = -134.55913457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.1419648E+00 (-0.2583535E-01)
number of electron 74.0000024 magnetization
augmentation part 10.5125150 magnetization
Broyden mixing:
rms(total) = 0.61848E-01 rms(broyden)= 0.61788E-01
rms(prec ) = 0.10003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
2.2392 1.3735 1.1508 0.7844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8609.32597816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.91428276
PAW double counting = 6678.75868472 -6728.53189359
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1073.25607563
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41330455 eV
energy without entropy = -134.42490036 energy(sigma->0) = -134.41716982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.2336391E-01 (-0.8216090E-02)
number of electron 74.0000024 magnetization
augmentation part 10.4987988 magnetization
Broyden mixing:
rms(total) = 0.44823E-01 rms(broyden)= 0.44790E-01
rms(prec ) = 0.74353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
2.2168 1.6356 0.8811 0.8811 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8619.74761035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.15911736
PAW double counting = 6693.43028176 -6743.07752964
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1063.18187511
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.38994064 eV
energy without entropy = -134.40153645 energy(sigma->0) = -134.39380591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 159
total energy-change (2. order) : 0.9968277E-02 (-0.1559663E-02)
number of electron 74.0000024 magnetization
augmentation part 10.5018954 magnetization
Broyden mixing:
rms(total) = 0.24763E-01 rms(broyden)= 0.24747E-01
rms(prec ) = 0.52495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
2.3370 2.3370 1.1446 1.0867 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8625.73126806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.22113008
PAW double counting = 6689.75469480 -6739.37271545
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1057.27948907
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.37997236 eV
energy without entropy = -134.39156817 energy(sigma->0) = -134.38383763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.7865642E-02 (-0.1252369E-02)
number of electron 74.0000024 magnetization
augmentation part 10.5051106 magnetization
Broyden mixing:
rms(total) = 0.15907E-01 rms(broyden)= 0.15901E-01
rms(prec ) = 0.32117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
2.7367 2.6081 1.1465 1.1465 0.8778 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8637.20151000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.37007673
PAW double counting = 6671.50832142 -6720.99786566
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1046.07880456
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.37210672 eV
energy without entropy = -134.38370253 energy(sigma->0) = -134.37597199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.4667706E-03 (-0.6065302E-03)
number of electron 74.0000024 magnetization
augmentation part 10.5029499 magnetization
Broyden mixing:
rms(total) = 0.11075E-01 rms(broyden)= 0.11070E-01
rms(prec ) = 0.20601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
3.2977 2.5210 2.0390 1.3910 0.8547 0.8547 0.9885 0.9885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8644.21103684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.46793897
PAW double counting = 6659.85306300 -6709.26530333
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1039.24491063
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.37257349 eV
energy without entropy = -134.38416930 energy(sigma->0) = -134.37643876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.1083814E-01 (-0.3760196E-03)
number of electron 74.0000024 magnetization
augmentation part 10.5032133 magnetization
Broyden mixing:
rms(total) = 0.52962E-02 rms(broyden)= 0.52918E-02
rms(prec ) = 0.99673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7587
4.6812 2.5618 2.1534 1.3345 1.3345 0.8698 0.8698 1.0118 1.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 4907.96495813
-Hartree energ DENC = -8649.60120897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.50645663
PAW double counting = 6656.65561313 -6706.03243916
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1033.93950860
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.38341162 eV
energy without entropy = -134.39500744 energy(sigma->0) = -134.38727689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------