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 2023.05.27 23:28:38
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 = 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 = 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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.435 0.543 0.331- 8 1.96 11 2.03 12 2.07 7 2.09 20 2.25 2 3.14
2 0.459 0.535 0.479- 10 1.97 9 1.97 12 2.05 7 2.06 1 3.14
3 0.961 0.029 0.410- 12 2.01 7 2.01 8 2.17 9 2.21 10 2.22 11 2.25
4 0.042 0.048 0.002- 16 2.01 13 2.01 15 2.18 17 2.22 18 2.23 14 2.24
5 0.540 0.548 0.932- 18 1.97 14 1.97 16 2.05 13 2.06 6 3.14
6 0.539 0.540 0.079- 15 1.99 17 1.99 13 2.07 16 2.08 19 2.17 5 3.14
7 0.651 0.740 0.405- 3 2.01 2 2.06 1 2.09
8 0.153 0.846 0.327- 1 1.96 3 2.17
9 0.166 0.826 0.492- 2 1.97 3 2.21
10 0.747 0.241 0.490- 2 1.97 3 2.22
11 0.747 0.250 0.329- 1 2.03 3 2.25
12 0.247 0.341 0.407- 3 2.01 2 2.05 1 2.07
13 0.738 0.342 0.005- 4 2.01 5 2.06 6 2.07
14 0.249 0.257 0.919- 5 1.97 4 2.24
15 0.234 0.252 0.084- 6 1.99 4 2.18
16 0.341 0.748 0.005- 4 2.01 5 2.05 6 2.08
17 0.834 0.839 0.083- 6 1.99 4 2.22
18 0.834 0.838 0.920- 5 1.97 4 2.23
19 0.548 0.403 0.177- 20 1.15 6 2.17
20 0.542 0.438 0.231- 19 1.15 1 2.25
21 0.732 0.249 0.268-
22 0.226 0.169 0.156-
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.4814635560
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.2299028600)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 476.4357
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 21.229902860 0.000000000 0.000000000 0.047103371
length of vectors
4.737270000 4.737270000 21.229902860 0.211092042 0.211092042 0.047103371
position of ions in fractional coordinates (direct lattice)
0.435141600 0.543443520 0.331402310
0.458960300 0.535398090 0.479314660
0.960850800 0.028775390 0.410231280
0.042303510 0.047686480 0.001989020
0.540424800 0.548014820 0.931645140
0.538548320 0.539579050 0.079337950
0.650539160 0.740107160 0.405312400
0.152527220 0.845632040 0.326924650
0.165765170 0.825508870 0.491815070
0.747255960 0.241087690 0.490350650
0.746830200 0.250239800 0.329463750
0.247298080 0.341372410 0.406775100
0.737985160 0.342006590 0.004626280
0.249068980 0.256760310 0.919413210
0.234152930 0.251942550 0.083586850
0.340586520 0.747619080 0.004944840
0.833649500 0.838886240 0.083222440
0.833791130 0.837641700 0.920296250
0.548159740 0.402877190 0.177092360
0.541850170 0.437748510 0.230835660
0.732273610 0.248708450 0.267795950
0.225870870 0.168781580 0.156259420
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042218408 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.042218408 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.015701124 0.000000000 0.000000000 0.333333333
Length of vectors
0.042218408 0.042218408 0.015701124
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 38 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
0.400000 0.000000 0.000000 2.000000
0.000000 0.400000 0.000000 2.000000
0.200000 0.200000 0.000000 2.000000
-0.200000 0.200000 0.000000 2.000000
0.400000 0.200000 0.000000 2.000000
-0.200000 0.400000 0.000000 2.000000
-0.400000 0.200000 0.000000 2.000000
0.200000 0.400000 0.000000 2.000000
0.400000 0.400000 0.000000 2.000000
-0.400000 0.400000 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 2.000000
0.000000 0.200000 0.333333 2.000000
-0.200000 0.000000 0.333333 2.000000
0.000000 -0.200000 0.333333 2.000000
0.400000 0.000000 0.333333 2.000000
0.000000 0.400000 0.333333 2.000000
-0.400000 0.000000 0.333333 2.000000
0.000000 -0.400000 0.333333 2.000000
0.200000 0.200000 0.333333 2.000000
-0.200000 0.200000 0.333333 2.000000
-0.200000 -0.200000 0.333333 2.000000
0.200000 -0.200000 0.333333 2.000000
0.400000 0.200000 0.333333 2.000000
-0.200000 0.400000 0.333333 2.000000
-0.400000 -0.200000 0.333333 2.000000
0.200000 -0.400000 0.333333 2.000000
-0.400000 0.200000 -0.333333 2.000000
0.200000 0.400000 -0.333333 2.000000
0.400000 -0.200000 -0.333333 2.000000
-0.200000 -0.400000 -0.333333 2.000000
0.400000 0.400000 0.333333 2.000000
-0.400000 0.400000 0.333333 2.000000
-0.400000 -0.400000 0.333333 2.000000
0.400000 -0.400000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042218 0.000000 0.000000 2.000000
0.000000 0.042218 0.000000 2.000000
0.084437 0.000000 0.000000 2.000000
0.000000 0.084437 0.000000 2.000000
0.042218 0.042218 0.000000 2.000000
-0.042218 0.042218 0.000000 2.000000
0.084437 0.042218 0.000000 2.000000
-0.042218 0.084437 0.000000 2.000000
-0.084437 0.042218 0.000000 2.000000
0.042218 0.084437 0.000000 2.000000
0.084437 0.084437 0.000000 2.000000
-0.084437 0.084437 0.000000 2.000000
0.000000 0.000000 0.015701 2.000000
0.042218 0.000000 0.015701 2.000000
0.000000 0.042218 0.015701 2.000000
-0.042218 0.000000 0.015701 2.000000
0.000000 -0.042218 0.015701 2.000000
0.084437 0.000000 0.015701 2.000000
0.000000 0.084437 0.015701 2.000000
-0.084437 0.000000 0.015701 2.000000
0.000000 -0.084437 0.015701 2.000000
0.042218 0.042218 0.015701 2.000000
-0.042218 0.042218 0.015701 2.000000
-0.042218 -0.042218 0.015701 2.000000
0.042218 -0.042218 0.015701 2.000000
0.084437 0.042218 0.015701 2.000000
-0.042218 0.084437 0.015701 2.000000
-0.084437 -0.042218 0.015701 2.000000
0.042218 -0.084437 0.015701 2.000000
-0.084437 0.042218 -0.015701 2.000000
0.042218 0.084437 -0.015701 2.000000
0.084437 -0.042218 -0.015701 2.000000
-0.042218 -0.084437 -0.015701 2.000000
0.084437 0.084437 0.015701 2.000000
-0.084437 0.084437 0.015701 2.000000
-0.084437 -0.084437 0.015701 2.000000
0.084437 -0.084437 0.015701 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 62208
max r-space proj IRMAX = 1489 max aug-charges IRDMAX= 6030
dimension x,y,z NGX = 24 NGY = 24 NGZ = 108
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 216
support grid NGXF= 48 NGYF= 48 NGZF= 216
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.46 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.91 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. 7.73 7.73 34.62*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.513E-27a.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 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 21.66 146.14
Fermi-wavevector in a.u.,A,eV,Ry = 1.161154 2.194262 18.344435 1.348278
Thomas-Fermi vector in A = 2.297729
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 17
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 : 476.44
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 21.229902860 0.000000000 0.000000000 0.047103371
length of vectors
4.737270000 4.737270000 21.229902860 0.211092042 0.211092042 0.047103371
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.04221841 0.00000000 0.00000000 0.027
0.00000000 0.04221841 0.00000000 0.027
0.08443682 0.00000000 0.00000000 0.027
0.00000000 0.08443682 0.00000000 0.027
0.04221841 0.04221841 0.00000000 0.027
-0.04221841 0.04221841 0.00000000 0.027
0.08443682 0.04221841 0.00000000 0.027
-0.04221841 0.08443682 0.00000000 0.027
-0.08443682 0.04221841 0.00000000 0.027
0.04221841 0.08443682 0.00000000 0.027
0.08443682 0.08443682 0.00000000 0.027
-0.08443682 0.08443682 0.00000000 0.027
0.00000000 0.00000000 0.01570112 0.027
0.04221841 0.00000000 0.01570112 0.027
0.00000000 0.04221841 0.01570112 0.027
-0.04221841 0.00000000 0.01570112 0.027
0.00000000 -0.04221841 0.01570112 0.027
0.08443682 0.00000000 0.01570112 0.027
0.00000000 0.08443682 0.01570112 0.027
-0.08443682 0.00000000 0.01570112 0.027
0.00000000 -0.08443682 0.01570112 0.027
0.04221841 0.04221841 0.01570112 0.027
-0.04221841 0.04221841 0.01570112 0.027
-0.04221841 -0.04221841 0.01570112 0.027
0.04221841 -0.04221841 0.01570112 0.027
0.08443682 0.04221841 0.01570112 0.027
-0.04221841 0.08443682 0.01570112 0.027
-0.08443682 -0.04221841 0.01570112 0.027
0.04221841 -0.08443682 0.01570112 0.027
-0.08443682 0.04221841 -0.01570112 0.027
0.04221841 0.08443682 -0.01570112 0.027
0.08443682 -0.04221841 -0.01570112 0.027
-0.04221841 -0.08443682 -0.01570112 0.027
0.08443682 0.08443682 0.01570112 0.027
-0.08443682 0.08443682 0.01570112 0.027
-0.08443682 -0.08443682 0.01570112 0.027
0.08443682 -0.08443682 0.01570112 0.027
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.027
0.00000000 0.20000000 0.00000000 0.027
0.40000000 0.00000000 0.00000000 0.027
0.00000000 0.40000000 0.00000000 0.027
0.20000000 0.20000000 0.00000000 0.027
-0.20000000 0.20000000 0.00000000 0.027
0.40000000 0.20000000 0.00000000 0.027
-0.20000000 0.40000000 0.00000000 0.027
-0.40000000 0.20000000 0.00000000 0.027
0.20000000 0.40000000 0.00000000 0.027
0.40000000 0.40000000 0.00000000 0.027
-0.40000000 0.40000000 0.00000000 0.027
0.00000000 0.00000000 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.027
0.00000000 0.20000000 0.33333333 0.027
-0.20000000 0.00000000 0.33333333 0.027
0.00000000 -0.20000000 0.33333333 0.027
0.40000000 0.00000000 0.33333333 0.027
0.00000000 0.40000000 0.33333333 0.027
-0.40000000 0.00000000 0.33333333 0.027
0.00000000 -0.40000000 0.33333333 0.027
0.20000000 0.20000000 0.33333333 0.027
-0.20000000 0.20000000 0.33333333 0.027
-0.20000000 -0.20000000 0.33333333 0.027
0.20000000 -0.20000000 0.33333333 0.027
0.40000000 0.20000000 0.33333333 0.027
-0.20000000 0.40000000 0.33333333 0.027
-0.40000000 -0.20000000 0.33333333 0.027
0.20000000 -0.40000000 0.33333333 0.027
-0.40000000 0.20000000 -0.33333333 0.027
0.20000000 0.40000000 -0.33333333 0.027
0.40000000 -0.20000000 -0.33333333 0.027
-0.20000000 -0.40000000 -0.33333333 0.027
0.40000000 0.40000000 0.33333333 0.027
-0.40000000 0.40000000 0.33333333 0.027
-0.40000000 -0.40000000 0.33333333 0.027
0.40000000 -0.40000000 0.33333333 0.027
position of ions in fractional coordinates (direct lattice)
0.43514160 0.54344352 0.33140231
0.45896030 0.53539809 0.47931466
0.96085080 0.02877539 0.41023128
0.04230351 0.04768648 0.00198902
0.54042480 0.54801482 0.93164514
0.53854832 0.53957905 0.07933795
0.65053916 0.74010716 0.40531240
0.15252722 0.84563204 0.32692465
0.16576517 0.82550887 0.49181507
0.74725596 0.24108769 0.49035065
0.74683020 0.25023980 0.32946375
0.24729808 0.34137241 0.40677510
0.73798516 0.34200659 0.00462628
0.24906898 0.25676031 0.91941321
0.23415293 0.25194255 0.08358685
0.34058652 0.74761908 0.00494484
0.83364950 0.83888624 0.08322244
0.83379113 0.83764170 0.92029625
0.54815974 0.40287719 0.17709236
0.54185017 0.43774851 0.23083566
0.73227361 0.24870845 0.26779595
0.22587087 0.16878158 0.15625942
position of ions in cartesian coordinates (Angst):
2.06138325 2.57443868 7.03563885
2.17421886 2.53632531 10.17580367
4.55180967 0.13631679 8.70917022
0.20040315 0.22590373 0.04222670
2.56013819 2.59609417 19.77873582
2.55124880 2.55613165 1.68433697
3.08177965 3.50608745 8.60474288
0.72256262 4.00598729 6.94057856
0.78527437 3.91065840 10.44118616
3.53995324 1.14209748 10.41009667
3.53793630 1.18545350 6.99448341
1.17151778 1.61717328 8.63579586
3.49603496 1.62017756 0.09821548
1.17990701 1.21634291 19.51905314
1.10924565 1.19351988 1.77454071
1.61345030 3.54167344 0.10497847
3.94922277 3.97403062 1.76680432
3.94989371 3.96813490 19.53779999
2.59678069 1.90853803 3.75965360
2.56689055 2.07373288 4.90061864
3.46897780 1.17819908 5.68528200
1.07001130 0.79956392 3.31737231
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8653
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 8655
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 8655
k-point 4 : 0.4000 0.0000 0.0000 plane waves: 8676
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 8676
k-point 6 : 0.2000 0.2000 0.0000 plane waves: 8659
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 8659
k-point 8 : 0.4000 0.2000 0.0000 plane waves: 8677
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 8677
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 8677
k-point 11 : 0.2000 0.4000 0.0000 plane waves: 8677
k-point 12 : 0.4000 0.4000 0.0000 plane waves: 8603
k-point 13 : -0.4000 0.4000 0.0000 plane waves: 8603
k-point 14 : 0.0000 0.0000 0.3333 plane waves: 8657
k-point 15 : 0.2000 0.0000 0.3333 plane waves: 8659
k-point 16 : 0.0000 0.2000 0.3333 plane waves: 8659
k-point 17 : -0.2000 0.0000 0.3333 plane waves: 8659
k-point 18 : 0.0000-0.2000 0.3333 plane waves: 8659
k-point 19 : 0.4000 0.0000 0.3333 plane waves: 8672
k-point 20 : 0.0000 0.4000 0.3333 plane waves: 8672
k-point 21 : -0.4000 0.0000 0.3333 plane waves: 8672
k-point 22 : 0.0000-0.4000 0.3333 plane waves: 8672
k-point 23 : 0.2000 0.2000 0.3333 plane waves: 8627
k-point 24 : -0.2000 0.2000 0.3333 plane waves: 8627
k-point 25 : -0.2000-0.2000 0.3333 plane waves: 8627
k-point 26 : 0.2000-0.2000 0.3333 plane waves: 8627
k-point 27 : 0.4000 0.2000 0.3333 plane waves: 8662
k-point 28 : -0.2000 0.4000 0.3333 plane waves: 8662
k-point 29 : -0.4000-0.2000 0.3333 plane waves: 8662
k-point 30 : 0.2000-0.4000 0.3333 plane waves: 8662
k-point 31 : -0.4000 0.2000-0.3333 plane waves: 8662
k-point 32 : 0.2000 0.4000-0.3333 plane waves: 8662
k-point 33 : 0.4000-0.2000-0.3333 plane waves: 8662
k-point 34 : -0.2000-0.4000-0.3333 plane waves: 8662
k-point 35 : 0.4000 0.4000 0.3333 plane waves: 8641
k-point 36 : -0.4000 0.4000 0.3333 plane waves: 8641
k-point 37 : -0.4000-0.4000 0.3333 plane waves: 8641
k-point 38 : 0.4000-0.4000 0.3333 plane waves: 8641
maximum and minimum number of plane-waves per node : 8677 8603
maximum number of plane-waves: 8677
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 34
IXMIN= -8 IYMIN= -8 IZMIN= -34
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 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 337098. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3341. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 276219. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 69
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15525 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1414
Maximum index for augmentation-charges 2851 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.227
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 7800
total energy-change (2. order) : 0.2452458E+04 (-0.6562855E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25143.93463228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.53330775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00334809
eigenvalues EBANDS = 377.89245589
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2452.45780985 eV
energy without entropy = 2452.46115794 energy(sigma->0) = 2452.45892588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8848
total energy-change (2. order) :-0.2089693E+04 (-0.2021437E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25143.93463228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.53330775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00166915
eigenvalues EBANDS = -1711.80228939
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.76474351 eV
energy without entropy = 362.76641266 energy(sigma->0) = 362.76529989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8770
total energy-change (2. order) :-0.4587829E+03 (-0.4459643E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25143.93463228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.53330775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00528678
eigenvalues EBANDS = -2170.59213413
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01814530 eV
energy without entropy = -96.02343208 energy(sigma->0) = -96.01990756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9016
total energy-change (2. order) :-0.4160708E+02 (-0.4070314E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25143.93463228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.53330775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00289163
eigenvalues EBANDS = -2212.19681411
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.62522043 eV
energy without entropy = -137.62811206 energy(sigma->0) = -137.62618431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9232
total energy-change (2. order) :-0.1731498E+01 (-0.1719853E+01)
number of electron 170.0000227 magnetization
augmentation part 56.9810940 magnetization
Broyden mixing:
rms(total) = 0.28475E+01 rms(broyden)= 0.28427E+01
rms(prec ) = 0.30903E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25143.93463228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.53330775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00391292
eigenvalues EBANDS = -2213.92933306
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.35671810 eV
energy without entropy = -139.36063101 energy(sigma->0) = -139.35802240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12124
total energy-change (2. order) : 0.2254829E+02 (-0.8922289E+01)
number of electron 170.0000181 magnetization
augmentation part 53.8035996 magnetization
Broyden mixing:
rms(total) = 0.11152E+01 rms(broyden)= 0.11121E+01
rms(prec ) = 0.11593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8696
0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25326.38780368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.33088085
PAW double counting = 16369.76053975 -16601.86113750
entropy T*S EENTRO = -0.01750526
eigenvalues EBANDS = -2039.18882659
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.80842604 eV
energy without entropy = -116.79092078 energy(sigma->0) = -116.80259095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 9352
total energy-change (2. order) :-0.4201547E-01 (-0.1267700E+01)
number of electron 170.0000191 magnetization
augmentation part 54.1346756 magnetization
Broyden mixing:
rms(total) = 0.75511E+00 rms(broyden)= 0.75404E+00
rms(prec ) = 0.78909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25309.21002084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.99804728
PAW double counting = 17700.43022016 -17936.84808227
entropy T*S EENTRO = 0.01599738
eigenvalues EBANDS = -2050.79202960
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.85044151 eV
energy without entropy = -116.86643889 energy(sigma->0) = -116.85577397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) : 0.6194678E-01 (-0.4990774E+00)
number of electron 170.0000186 magnetization
augmentation part 53.9409157 magnetization
Broyden mixing:
rms(total) = 0.59701E+00 rms(broyden)= 0.59447E+00
rms(prec ) = 0.69287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
1.7694 1.0069 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25319.40824389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.92874410
PAW double counting = 18440.91746088 -18680.13912978
entropy T*S EENTRO = -0.02433387
eigenvalues EBANDS = -2037.61841854
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.78849472 eV
energy without entropy = -116.76416085 energy(sigma->0) = -116.78038343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 11840
total energy-change (2. order) : 0.3325804E+00 (-0.3337645E+00)
number of electron 170.0000193 magnetization
augmentation part 54.1736101 magnetization
Broyden mixing:
rms(total) = 0.24739E+00 rms(broyden)= 0.24289E+00
rms(prec ) = 0.27891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
2.3636 0.9215 0.9215 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25310.67998970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.60960153
PAW double counting = 19263.53224163 -19506.42856129
entropy T*S EENTRO = 0.02340296
eigenvalues EBANDS = -2042.06803583
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.45591432 eV
energy without entropy = -116.47931728 energy(sigma->0) = -116.46371531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) : 0.7186222E-01 (-0.3542161E-01)
number of electron 170.0000191 magnetization
augmentation part 54.0986835 magnetization
Broyden mixing:
rms(total) = 0.74714E-01 rms(broyden)= 0.74667E-01
rms(prec ) = 0.88801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.3890 0.9382 0.9382 0.8742 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25325.94263517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.99543781
PAW double counting = 19671.40956358 -19915.41813407
entropy T*S EENTRO = 0.00509570
eigenvalues EBANDS = -2025.98880634
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.38405210 eV
energy without entropy = -116.38914780 energy(sigma->0) = -116.38575067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) : 0.3688400E-02 (-0.8856515E-02)
number of electron 170.0000190 magnetization
augmentation part 54.0552956 magnetization
Broyden mixing:
rms(total) = 0.36068E-01 rms(broyden)= 0.35826E-01
rms(prec ) = 0.44684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.3481 1.4997 0.8935 0.8733 0.8733 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25332.34722887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.13486457
PAW double counting = 19703.29807205 -19947.39422026
entropy T*S EENTRO = 0.00483992
eigenvalues EBANDS = -2019.63211750
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.38036370 eV
energy without entropy = -116.38520363 energy(sigma->0) = -116.38197701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) : 0.1167135E-02 (-0.1152731E-02)
number of electron 170.0000190 magnetization
augmentation part 54.0469015 magnetization
Broyden mixing:
rms(total) = 0.21509E-01 rms(broyden)= 0.21437E-01
rms(prec ) = 0.28765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
2.3741 2.3741 0.3611 0.9211 0.9211 0.8700 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25338.29823160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.19071905
PAW double counting = 19700.47306159 -19944.67585800
entropy T*S EENTRO = 0.00492232
eigenvalues EBANDS = -2013.62923630
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.37919657 eV
energy without entropy = -116.38411889 energy(sigma->0) = -116.38083734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) : 0.1520648E-02 (-0.7208439E-03)
number of electron 170.0000190 magnetization
augmentation part 54.0508660 magnetization
Broyden mixing:
rms(total) = 0.11678E-01 rms(broyden)= 0.11636E-01
rms(prec ) = 0.17251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.3442 2.0942 1.4528 0.3611 0.9091 0.9091 0.8429 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25344.88246655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.21273029
PAW double counting = 19708.02277239 -19952.42392543
entropy T*S EENTRO = 0.00680021
eigenvalues EBANDS = -2006.86901321
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.37767592 eV
energy without entropy = -116.38447613 energy(sigma->0) = -116.37994266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 9096
total energy-change (2. order) :-0.1406260E-03 (-0.5167917E-03)
number of electron 170.0000190 magnetization
augmentation part 54.0543049 magnetization
Broyden mixing:
rms(total) = 0.86384E-02 rms(broyden)= 0.86139E-02
rms(prec ) = 0.13166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.2365 2.2148 2.2148 0.3611 0.9600 0.9600 0.8876 0.7923 0.7923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25347.09744745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.21086601
PAW double counting = 19704.78368002 -19949.19889273
entropy T*S EENTRO = 0.00675322
eigenvalues EBANDS = -2004.63820200
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.37781655 eV
energy without entropy = -116.38456977 energy(sigma->0) = -116.38006762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.3351066E-03 (-0.9541730E-04)
number of electron 170.0000190 magnetization
augmentation part 54.0545802 magnetization
Broyden mixing:
rms(total) = 0.52764E-02 rms(broyden)= 0.52652E-02
rms(prec ) = 0.89420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
2.8073 2.7776 2.0217 0.3611 0.7891 0.7891 0.9841 0.9841 0.9761 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25350.63289002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.23299801
PAW double counting = 19694.22127366 -19938.59795339
entropy T*S EENTRO = 0.00686064
eigenvalues EBANDS = -2001.16386693
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.37815165 eV
energy without entropy = -116.38501229 energy(sigma->0) = -116.38043853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.5719635E-03 (-0.5161222E-04)
number of electron 170.0000190 magnetization
augmentation part 54.0541697 magnetization
Broyden mixing:
rms(total) = 0.33256E-02 rms(broyden)= 0.33123E-02
rms(prec ) = 0.55354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
3.8909 2.3630 2.3630 0.3611 1.0803 1.0803 0.8083 0.8083 0.9431 0.9431
0.8029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25354.14811225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.25461376
PAW double counting = 19690.73378393 -19935.09375269
entropy T*S EENTRO = 0.00711781
eigenvalues EBANDS = -1997.68780056
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.37872362 eV
energy without entropy = -116.38584142 energy(sigma->0) = -116.38109622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 9752
total energy-change (2. order) :-0.9011084E-03 (-0.4541056E-04)
number of electron 170.0000190 magnetization
augmentation part 54.0545701 magnetization
Broyden mixing:
rms(total) = 0.22181E-02 rms(broyden)= 0.22100E-02
rms(prec ) = 0.33325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
4.4874 2.4513 2.2654 1.2943 1.2943 0.3611 0.8259 0.8259 0.8900 0.8900
0.9138 0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25356.61157852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.26171225
PAW double counting = 19690.67013186 -19935.01072476
entropy T*S EENTRO = 0.00700558
eigenvalues EBANDS = -1995.25159751
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.37962472 eV
energy without entropy = -116.38663030 energy(sigma->0) = -116.38195992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 9336
total energy-change (2. order) :-0.6507636E-03 (-0.1438530E-04)
number of electron 170.0000190 magnetization
augmentation part 54.0547981 magnetization
Broyden mixing:
rms(total) = 0.16668E-02 rms(broyden)= 0.16651E-02
rms(prec ) = 0.22507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
5.0221 2.5388 2.5388 1.4876 1.4876 0.3611 0.9586 0.9586 0.8199 0.8199
0.8982 0.8982 0.7507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25357.86870509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.26314894
PAW double counting = 19691.30786405 -19935.62869108
entropy T*S EENTRO = 0.00696244
eigenvalues EBANDS = -1994.01628114
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.38027549 eV
energy without entropy = -116.38723793 energy(sigma->0) = -116.38259630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 7048
total energy-change (2. order) :-0.3896746E-03 (-0.3123879E-05)
number of electron 170.0000190 magnetization
augmentation part 54.0545750 magnetization
Broyden mixing:
rms(total) = 0.91885E-03 rms(broyden)= 0.91838E-03
rms(prec ) = 0.11959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
5.6787 3.0266 2.5108 1.9337 0.3611 1.0470 1.0470 1.1481 1.0023 1.0023
0.8134 0.8134 0.7868 0.7868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25358.65338221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.26560654
PAW double counting = 19692.88207179 -19937.18722352
entropy T*S EENTRO = 0.00699338
eigenvalues EBANDS = -1993.25015752
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.38066516 eV
energy without entropy = -116.38765854 energy(sigma->0) = -116.38299629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 6192
total energy-change (2. order) :-0.1337675E-03 (-0.1290467E-05)
number of electron 170.0000190 magnetization
augmentation part 54.0542887 magnetization
Broyden mixing:
rms(total) = 0.67414E-03 rms(broyden)= 0.67362E-03
rms(prec ) = 0.80506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
6.4249 3.2513 2.5469 2.2867 1.4178 1.4178 0.3611 0.9958 0.9958 0.8160
0.8160 0.8889 0.8889 0.7915 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25358.99167331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.26708646
PAW double counting = 19693.40502072 -19937.70795938
entropy T*S EENTRO = 0.00704302
eigenvalues EBANDS = -1992.91574282
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.38079893 eV
energy without entropy = -116.38784195 energy(sigma->0) = -116.38314660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5738
total energy-change (2. order) :-0.4597345E-04 (-0.6004096E-06)
number of electron 170.0000190 magnetization
augmentation part 54.0542884 magnetization
Broyden mixing:
rms(total) = 0.40124E-03 rms(broyden)= 0.40085E-03
rms(prec ) = 0.47952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
7.1751 3.6070 2.5655 2.5098 1.5404 1.5404 0.3611 1.0162 1.0162 0.8161
0.8161 0.9403 0.9403 0.8204 0.7872 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25359.12370232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.26692588
PAW double counting = 19693.18484683 -19937.49246198
entropy T*S EENTRO = 0.00707534
eigenvalues EBANDS = -1992.77895504
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.38084490 eV
energy without entropy = -116.38792024 energy(sigma->0) = -116.38320335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5800
total energy-change (2. order) :-0.1106003E-04 (-0.3163393E-06)
number of electron 170.0000190 magnetization
augmentation part 54.0544172 magnetization
Broyden mixing:
rms(total) = 0.17379E-03 rms(broyden)= 0.17300E-03
rms(prec ) = 0.21612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
7.5997 3.8296 2.6069 2.5558 1.6272 1.6272 0.3611 1.0291 1.0291 1.0142
1.0142 0.8167 0.8167 0.9057 0.8244 0.8244 0.7943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25359.16110227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.26641376
PAW double counting = 19692.96180399 -19937.27082646
entropy T*S EENTRO = 0.00709075
eigenvalues EBANDS = -1992.73966212
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.38085596 eV
energy without entropy = -116.38794672 energy(sigma->0) = -116.38321955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) :-0.1669192E-05 (-0.1899702E-06)
number of electron 170.0000190 magnetization
augmentation part 54.0544172 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9008.60736092
-Hartree energ DENC = -25359.16959722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.26627436
PAW double counting = 19692.80994889 -19937.11894212
entropy T*S EENTRO = 0.00709689
eigenvalues EBANDS = -1992.73106481
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.38085763 eV
energy without entropy = -116.38795452 energy(sigma->0) = -116.38322326
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-106.5520 2-106.5345 3-106.3498 4-105.9146 5-106.0899
6-106.1370 7 -74.8958 8 -73.9596 9 -74.1367 10 -74.1468
11 -74.8316 12 -74.9809 13 -74.5751 14 -73.7529 15 -74.7525
16 -74.5460 17 -73.2468 18 -73.6211 19 -77.1716 20 -77.3169
21 -37.0145 22 -37.0939
E-fermi : 0.6454 XC(G=0): -6.8567 alpha+bet : -6.8680
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2344 2.00000
2 -21.7297 2.00000
3 -21.5689 2.00000
4 -21.3830 2.00000
5 -21.3162 2.00000
6 -21.1680 2.00000
7 -21.1591 2.00000
8 -21.1220 2.00000
9 -21.0894 2.00000
10 -21.0290 2.00000
11 -20.9597 2.00000
12 -20.9461 2.00000
13 -20.8907 2.00000
14 -20.8690 2.00000
15 -20.8453 2.00000
16 -20.8100 2.00000
17 -20.7531 2.00000
18 -20.7476 2.00000
19 -20.7093 2.00000
20 -20.7013 2.00000
21 -20.6694 2.00000
22 -20.6524 2.00000
23 -20.5952 2.00000
24 -20.5045 2.00000
25 -20.4669 2.00000
26 -20.4563 2.00000
27 -20.4041 2.00000
28 -20.3647 2.00000
29 -20.3105 2.00000
30 -20.2637 2.00000
31 -20.2287 2.00000
32 -18.7831 2.00000
33 -18.3660 2.00000
34 -17.3798 2.00000
35 -17.2784 2.00000
36 -16.9055 2.00000
37 -16.8349 2.00000
38 -16.5059 2.00000
39 -16.2845 2.00000
40 -16.0041 2.00000
41 -15.7427 2.00000
42 -15.7035 2.00000
43 -15.2186 2.00000
44 -13.8763 2.00000
45 -9.2408 2.00000
46 -8.2756 2.00000
47 -7.8401 2.00000
48 -7.5187 2.00000
49 -7.1035 2.00000
50 -6.5668 2.00000
51 -6.1091 2.00000
52 -4.6713 2.00000
53 -4.3208 2.00000
54 -4.2449 2.00000
55 -4.0610 2.00000
56 -3.9392 2.00000
57 -3.8871 2.00000
58 -3.7315 2.00000
59 -3.7023 2.00000
60 -3.5045 2.00000
61 -3.3558 2.00000
62 -3.2670 2.00000
63 -3.1421 2.00000
64 -2.8612 2.00000
65 -2.8465 2.00000
66 -2.7392 2.00000
67 -2.7334 2.00000
68 -2.2697 2.00000
69 -2.1567 2.00000
70 -1.8908 2.00000
71 -1.7248 2.00000
72 -1.6266 2.00000
73 -1.4340 2.00000
74 -1.3474 2.00000
75 -1.1999 2.00000
76 -1.1265 2.00000
77 -0.8896 2.00000
78 -0.8349 2.00000
79 -0.7658 2.00000
80 -0.6793 2.00000
81 -0.5347 2.00000
82 -0.3751 2.00000
83 -0.1346 2.00000
84 0.0957 2.00071
85 0.2406 2.01478
86 0.4840 1.98355
87 0.6097 1.29648
88 1.7658 -0.00000
89 1.9792 -0.00000
90 2.9633 -0.00000
91 4.0357 -0.00000
92 4.2409 -0.00000
93 4.5415 -0.00000
94 4.7335 -0.00000
95 5.4714 -0.00000
96 5.6836 -0.00000
97 5.9847 0.00000
98 6.2362 0.00000
99 6.4094 0.00000
100 6.6030 0.00000
101 6.8574 0.00000
102 7.6594 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -27.2343 2.00000
2 -21.7469 2.00000
3 -21.5655 2.00000
4 -21.4142 2.00000
5 -21.3370 2.00000
6 -21.1650 2.00000
7 -21.1526 2.00000
8 -21.1202 2.00000
9 -21.0657 2.00000
10 -21.0290 2.00000
11 -20.9878 2.00000
12 -20.9090 2.00000
13 -20.8874 2.00000
14 -20.8660 2.00000
15 -20.8453 2.00000
16 -20.8075 2.00000
17 -20.7501 2.00000
18 -20.7460 2.00000
19 -20.7107 2.00000
20 -20.7014 2.00000
21 -20.6528 2.00000
22 -20.6435 2.00000
23 -20.5954 2.00000
24 -20.4749 2.00000
25 -20.4613 2.00000
26 -20.4497 2.00000
27 -20.4043 2.00000
28 -20.3621 2.00000
29 -20.3091 2.00000
30 -20.2645 2.00000
31 -20.2291 2.00000
32 -18.7700 2.00000
33 -18.3613 2.00000
34 -17.5227 2.00000
35 -17.1795 2.00000
36 -17.0401 2.00000
37 -16.7307 2.00000
38 -16.5907 2.00000
39 -16.1854 2.00000
40 -16.0932 2.00000
41 -15.7635 2.00000
42 -15.6007 2.00000
43 -15.2444 2.00000
44 -13.8645 2.00000
45 -9.1631 2.00000
46 -8.0694 2.00000
47 -7.6518 2.00000
48 -7.5058 2.00000
49 -7.1090 2.00000
50 -6.5627 2.00000
51 -6.1106 2.00000
52 -5.2393 2.00000
53 -4.8685 2.00000
54 -4.6460 2.00000
55 -4.1965 2.00000
56 -4.1469 2.00000
57 -3.9342 2.00000
58 -3.8488 2.00000
59 -3.7295 2.00000
60 -3.5582 2.00000
61 -3.3890 2.00000
62 -3.2560 2.00000
63 -3.0568 2.00000
64 -2.9114 2.00000
65 -2.7828 2.00000
66 -2.6676 2.00000
67 -2.4747 2.00000
68 -2.2980 2.00000
69 -1.9652 2.00000
70 -1.8804 2.00000
71 -1.6287 2.00000
72 -1.5373 2.00000
73 -1.4365 2.00000
74 -1.3236 2.00000
75 -1.2173 2.00000
76 -1.0642 2.00000
77 -0.9943 2.00000
78 -0.9001 2.00000
79 -0.8538 2.00000
80 -0.6782 2.00000
81 -0.5420 2.00000
82 -0.3848 2.00000
83 -0.2201 2.00000
84 0.2492 2.01699
85 0.4883 1.97251
86 0.8868 -0.07082
87 1.2487 -0.00017
88 2.0150 -0.00000
89 2.2083 -0.00000
90 3.1348 -0.00000
91 3.9544 -0.00000
92 4.4596 -0.00000
93 4.5358 -0.00000
94 4.9343 -0.00000
95 5.4464 -0.00000
96 5.8935 -0.00000
97 6.0749 0.00000
98 6.3637 0.00000
99 6.5046 0.00000
100 6.7498 0.00000
101 7.0021 0.00000
102 7.5482 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -27.2343 2.00000
2 -21.7463 2.00000
3 -21.5660 2.00000
4 -21.4140 2.00000
5 -21.3375 2.00000
6 -21.1650 2.00000
7 -21.1523 2.00000
8 -21.1203 2.00000
9 -21.0656 2.00000
10 -21.0291 2.00000
11 -20.9880 2.00000
12 -20.9093 2.00000
13 -20.8876 2.00000
14 -20.8655 2.00000
15 -20.8454 2.00000
16 -20.8075 2.00000
17 -20.7498 2.00000
18 -20.7460 2.00000
19 -20.7106 2.00000
20 -20.7016 2.00000
21 -20.6529 2.00000
22 -20.6435 2.00000
23 -20.5952 2.00000
24 -20.4744 2.00000
25 -20.4619 2.00000
26 -20.4499 2.00000
27 -20.4042 2.00000
28 -20.3621 2.00000
29 -20.3091 2.00000
30 -20.2644 2.00000
31 -20.2291 2.00000
32 -18.7719 2.00000
33 -18.3614 2.00000
34 -17.5114 2.00000
35 -17.1903 2.00000
36 -17.0501 2.00000
37 -16.7183 2.00000
38 -16.5927 2.00000
39 -16.1839 2.00000
40 -16.0913 2.00000
41 -15.7616 2.00000
42 -15.6006 2.00000
43 -15.2467 2.00000
44 -13.8658 2.00000
45 -9.1628 2.00000
46 -8.0708 2.00000
47 -7.6478 2.00000
48 -7.5065 2.00000
49 -7.1089 2.00000
50 -6.5642 2.00000
51 -6.1098 2.00000
52 -5.2404 2.00000
53 -4.8573 2.00000
54 -4.6377 2.00000
55 -4.2175 2.00000
56 -4.1532 2.00000
57 -3.9352 2.00000
58 -3.8696 2.00000
59 -3.7307 2.00000
60 -3.5073 2.00000
61 -3.4032 2.00000
62 -3.2779 2.00000
63 -3.0392 2.00000
64 -2.9521 2.00000
65 -2.7879 2.00000
66 -2.6263 2.00000
67 -2.4539 2.00000
68 -2.2970 2.00000
69 -1.9659 2.00000
70 -1.8929 2.00000
71 -1.6411 2.00000
72 -1.5534 2.00000
73 -1.4377 2.00000
74 -1.2960 2.00000
75 -1.1986 2.00000
76 -1.0787 2.00000
77 -1.0012 2.00000
78 -0.9035 2.00000
79 -0.8472 2.00000
80 -0.6713 2.00000
81 -0.5502 2.00000
82 -0.3881 2.00000
83 -0.2174 2.00000
84 0.2434 2.01548
85 0.5048 1.92184
86 0.8879 -0.07087
87 1.2395 -0.00022
88 2.0235 -0.00000
89 2.2013 -0.00000
90 3.0915 -0.00000
91 3.9650 -0.00000
92 4.4666 -0.00000
93 4.5205 -0.00000
94 4.9334 -0.00000
95 5.5318 -0.00000
96 5.8788 -0.00000
97 6.0590 0.00000
98 6.3105 0.00000
99 6.5254 0.00000
100 6.7467 0.00000
101 7.0003 0.00000
102 7.4981 0.00000
k-point 4 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -27.2344 2.00000
2 -21.7755 2.00000
3 -21.5520 2.00000
4 -21.4562 2.00000
5 -21.3694 2.00000
6 -21.1619 2.00000
7 -21.1371 2.00000
8 -21.1184 2.00000
9 -21.0360 2.00000
10 -21.0271 2.00000
11 -21.0261 2.00000
12 -20.8997 2.00000
13 -20.8673 2.00000
14 -20.8491 2.00000
15 -20.8308 2.00000
16 -20.8029 2.00000
17 -20.7473 2.00000
18 -20.7437 2.00000
19 -20.7132 2.00000
20 -20.7009 2.00000
21 -20.6532 2.00000
22 -20.6090 2.00000
23 -20.5966 2.00000
24 -20.4696 2.00000
25 -20.4592 2.00000
26 -20.4070 2.00000
27 -20.3946 2.00000
28 -20.3576 2.00000
29 -20.3069 2.00000
30 -20.2658 2.00000
31 -20.2297 2.00000
32 -18.7008 2.00000
33 -18.3122 2.00000
34 -17.7701 2.00000
35 -17.2752 2.00000
36 -17.1305 2.00000
37 -16.6569 2.00000
38 -16.5162 2.00000
39 -16.0896 2.00000
40 -16.0476 2.00000
41 -15.8616 2.00000
42 -15.4777 2.00000
43 -15.3591 2.00000
44 -13.8483 2.00000
45 -9.0602 2.00000
46 -7.6956 2.00000
47 -7.2843 2.00000
48 -7.1915 2.00000
49 -6.9197 2.00000
50 -6.5487 2.00000
51 -6.3112 2.00000
52 -6.0998 2.00000
53 -5.9296 2.00000
54 -4.9054 2.00000
55 -4.4883 2.00000
56 -4.3947 2.00000
57 -4.2132 2.00000
58 -4.0609 2.00000
59 -3.7696 2.00000
60 -3.7304 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 288.67925 288.67925 288.67925
Ewald 16424.64704 16439.65274-23855.71373 -39.09713 1.42445 -12.32460
Hartree 21525.21417 21533.17956-17699.22390 -20.06660 -5.80797 -3.35041
E(xc) -852.03505 -852.04254 -850.50347 -0.07265 -0.05061 0.13051
Local -41046.28337-41068.06724 38554.72541 57.58760 9.38700 13.11757
n-local 21.79717 21.47326 4.33872 0.44024 -0.52941 -1.70569
augment 1192.20201 1192.18455 1190.50357 0.02648 -0.44369 0.48221
Kinetic 2431.61132 2431.75004 2368.23976 0.29742 1.85475 6.01221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.1674621 -13.1903707 1.0456154 -0.8846424 5.8345129 2.3617948
in kB -47.6429187 -44.3571160 3.5162381 -2.9749115 19.6205376 7.9423398
external PRESSURE = -29.4945989 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 476.44
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 21.229902860 0.000000000 0.000000000 0.047103371
length of vectors
4.737270000 4.737270000 21.229902860 0.211092042 0.211092042 0.047103371
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.416E+02 -.348E+02 -.457E+02 -.453E+02 0.387E+02 0.499E+02 0.341E+01 -.347E+01 -.419E+01 0.133E-03 -.344E-03 -.697E-02
-.126E+02 0.421E+01 -.260E+04 0.125E+02 -.416E+01 0.260E+04 0.720E-01 0.713E-03 0.395E+01 -.422E-04 -.757E-04 -.323E-02
0.781E+01 0.258E+00 -.137E+04 -.592E+01 -.241E+01 0.137E+04 -.166E+01 0.181E+01 0.738E-01 0.111E-03 0.413E-04 -.583E-02
-.125E+01 0.670E+01 0.136E+04 -.986E+00 -.911E+01 -.136E+04 0.144E+01 0.160E+01 -.578E+00 -.107E-04 0.181E-05 0.232E-04
-.157E+01 -.374E+01 0.261E+04 0.186E+01 0.412E+01 -.260E+04 -.139E+00 -.249E+00 -.360E+01 0.447E-04 0.220E-05 -.108E-02
-.220E+01 -.624E+02 0.753E+02 0.578E+01 0.680E+02 -.793E+02 -.258E+01 -.433E+01 0.418E+01 0.200E-03 -.468E-03 0.347E-02
-.454E+02 -.497E+02 -.533E+03 0.453E+02 0.509E+02 0.531E+03 0.583E-03 -.123E+01 0.224E+01 -.260E-03 -.259E-03 -.223E-02
0.764E+02 -.810E+02 0.855E+02 -.875E+02 0.933E+02 -.100E+03 0.109E+02 -.120E+02 0.148E+02 0.626E-04 -.630E-04 -.279E-02
0.703E+02 -.698E+02 -.119E+04 -.825E+02 0.819E+02 0.120E+04 0.121E+02 -.121E+02 -.167E+02 0.199E-03 -.195E-03 -.125E-02
-.676E+02 0.698E+02 -.117E+04 0.798E+02 -.824E+02 0.119E+04 -.122E+02 0.126E+02 -.161E+02 -.207E-03 0.221E-03 -.130E-02
-.914E+02 0.844E+02 -.150E+02 0.101E+03 -.920E+02 0.211E+02 -.101E+02 0.767E+01 -.878E+01 -.678E-04 0.169E-03 -.284E-02
0.510E+02 0.445E+02 -.556E+03 -.529E+02 -.444E+02 0.556E+03 0.187E+01 -.283E-01 0.405E+00 0.241E-03 0.246E-03 -.218E-02
-.456E+02 0.488E+02 0.558E+03 0.463E+02 -.498E+02 -.558E+03 -.920E+00 0.104E+01 -.293E+00 -.853E-04 0.610E-04 -.776E-04
0.731E+02 0.725E+02 0.118E+04 -.858E+02 -.851E+02 -.120E+04 0.126E+02 0.125E+02 0.163E+02 0.120E-03 0.121E-03 -.336E-03
0.962E+02 0.789E+02 -.312E+02 -.107E+03 -.848E+02 0.337E+02 0.986E+01 0.492E+01 -.500E+00 0.279E-04 0.553E-04 0.108E-02
0.465E+02 -.487E+02 0.545E+03 -.465E+02 0.498E+02 -.544E+03 0.651E-01 -.132E+01 -.136E+01 0.563E-04 -.721E-04 -.186E-03
-.794E+02 -.738E+02 -.602E+02 0.900E+02 0.846E+02 0.728E+02 -.106E+02 -.108E+02 -.128E+02 0.415E-04 -.108E-04 0.110E-02
-.721E+02 -.705E+02 0.118E+04 0.848E+02 0.829E+02 -.119E+04 -.127E+02 -.124E+02 0.155E+02 -.710E-04 -.710E-04 -.350E-03
-.299E+02 0.695E+02 0.100E+03 0.360E+02 -.887E+02 -.160E+03 -.780E+01 0.157E+02 0.443E+02 -.219E-03 0.321E-03 0.126E-02
0.115E+01 -.393E+02 -.111E+03 -.316E+00 0.474E+02 0.171E+03 0.130E+01 -.646E+01 -.427E+02 0.168E-03 -.775E-04 -.324E-02
-.324E+02 0.340E+02 0.423E+02 0.323E+02 -.338E+02 -.414E+02 -.464E+00 0.569E+00 0.167E+01 -.793E-04 0.105E-03 -.605E-03
0.224E+02 0.259E+02 -.399E+02 -.216E+02 -.249E+02 0.374E+02 0.304E+00 0.406E+00 -.802E+00 0.785E-04 0.779E-04 0.160E-03
-----------------------------------------------------------------------------------------------
0.523E+01 0.563E+01 0.510E+01 -.355E-14 -.252E-12 -.104E-11 -.525E+01 -.563E+01 -.508E+01 0.441E-03 -.214E-03 -.274E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.06138 2.57444 7.03564 -0.234627 0.423957 -0.033824
2.17422 2.53633 10.17580 0.020782 0.056983 -0.072728
4.55181 0.13632 8.70917 0.228707 -0.337642 0.148499
0.20040 0.22590 0.04223 -0.796691 -0.808037 -0.253675
2.56014 2.59609 19.77874 0.148559 0.127645 -0.019305
2.55125 2.55613 1.68434 0.994638 1.289306 0.195927
3.08178 3.50609 8.60474 -0.063028 -0.064141 0.018048
0.72256 4.00599 6.94058 -0.244502 0.247026 0.157629
0.78527 3.91066 10.44119 -0.026790 0.022949 -0.115141
3.53995 1.14210 10.41010 0.059807 -0.059883 -0.166275
3.53794 1.18545 6.99448 -0.166871 0.017184 -2.672009
1.17152 1.61717 8.63580 0.014272 -0.012109 -0.051285
3.49603 1.62018 0.09822 -0.202287 0.038761 0.122123
1.17991 1.21634 19.51905 -0.081238 -0.082955 0.315646
1.10925 1.19352 1.77454 -0.671468 -1.023294 2.069309
1.61345 3.54167 0.10498 -0.008723 -0.208870 0.098058
3.94922 3.97403 1.76680 0.085420 0.079184 -0.128848
3.94989 3.96813 19.53780 -0.007264 -0.017635 0.023028
2.59678 1.90854 3.75965 -1.757513 -3.512570 -15.694696
2.56689 2.07373 4.90062 2.132586 1.674447 16.809545
3.46898 1.17820 5.68528 -0.558419 0.754435 2.569237
1.07001 0.79956 3.31737 1.134651 1.395260 -3.319263
-----------------------------------------------------------------------------------
total drift: -0.015773 -0.001803 -0.000517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3808576329 eV
energy without entropy= -116.3879545179 energy(sigma->0) = -116.38322326
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 14.8 %
volume of typ 2: 4.8 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.867 0.835 10.128 11.829
2 0.895 0.872 10.105 11.871
3 0.787 0.786 10.137 11.711
4 0.790 0.788 10.136 11.714
5 0.896 0.875 10.105 11.876
6 0.853 0.850 10.141 11.844
7 1.260 2.865 0.003 4.129
8 1.277 2.769 0.003 4.049
9 1.280 2.748 0.003 4.031
10 1.280 2.748 0.003 4.031
11 1.263 2.797 0.004 4.065
12 1.260 2.870 0.003 4.133
13 1.260 2.868 0.003 4.132
14 1.282 2.742 0.003 4.027
15 1.275 2.765 0.003 4.043
16 1.261 2.866 0.003 4.131
17 1.275 2.760 0.003 4.038
18 1.280 2.747 0.003 4.030
19 1.265 2.913 0.052 4.229
20 1.254 2.936 0.053 4.243
21 0.097 0.002 0.000 0.099
22 0.083 0.000 0.000 0.084
--------------------------------------------------
tot 23.04 44.40 60.90 128.34
total amount of memory used by VASP MPI-rank0 337098. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3341. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 276219. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1006.805
User time (sec): 829.706
System time (sec): 177.100
Elapsed time (sec): 1009.687
Maximum memory used (kb): 945320.
Average memory used (kb): N/A
Minor page faults: 404249
Major page faults: 0
Voluntary context switches: 50429