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 0.439 0.547 0.331- 8 1.96 11 2.02 12 2.06 7 2.08 20 2.33 2 3.13
2 0.456 0.539 0.475- 10 1.96 9 1.97 12 2.06 7 2.06 1 3.13
3 0.958 0.034 0.406- 12 2.01 7 2.01 8 2.18 9 2.21 10 2.23 11 2.24
4 0.032 0.038 0.006- 16 2.00 13 2.00 17 2.20 15 2.20 18 2.24 14 2.25
5 0.531 0.540 0.936- 14 1.97 18 1.97 16 2.05 13 2.06 6 3.12
6 0.536 0.536 0.079- 17 1.98 15 1.99 13 2.06 16 2.08 19 2.26 5 3.12
7 0.651 0.743 0.403- 3 2.01 2 2.06 1 2.08
8 0.153 0.845 0.325- 1 1.96 3 2.18
9 0.164 0.830 0.486- 2 1.97 3 2.21
10 0.746 0.246 0.485- 2 1.96 3 2.23
11 0.744 0.250 0.328- 1 2.02 3 2.24
12 0.247 0.345 0.404- 3 2.01 2 2.06 1 2.06
13 0.731 0.335 0.007- 4 2.00 5 2.06 6 2.06
14 0.239 0.248 0.925- 5 1.97 4 2.25
15 0.229 0.251 0.085- 6 1.99 4 2.20
16 0.334 0.742 0.007- 4 2.00 5 2.05 6 2.08
17 0.827 0.833 0.085- 6 1.98 4 2.20
18 0.825 0.829 0.926- 5 1.97 4 2.24
19 0.544 0.360 0.175- 20 1.28 6 2.26
20 0.575 0.442 0.231- 19 1.28 1 2.33
21 0.721 0.271 0.263-
22 0.281 0.215 0.164-
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.6020875800
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.8013314300)
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 : 489.2595
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
position of ions in fractional coordinates (direct lattice)
0.439224200 0.547082470 0.331363630
0.456428350 0.539240610 0.474706960
0.958460900 0.034370530 0.406303310
0.031951680 0.037721640 0.006159280
0.530896300 0.539614200 0.936095650
0.536015460 0.535601620 0.079138380
0.650867610 0.743385010 0.402988620
0.152967010 0.845145780 0.325365060
0.163906630 0.830472720 0.485877550
0.745672600 0.245714570 0.484916620
0.743562730 0.249934620 0.327908500
0.246644100 0.344577590 0.403855100
0.731392250 0.335132820 0.006961330
0.239493560 0.248097020 0.925332180
0.229056070 0.250605150 0.085006250
0.334152180 0.742383180 0.007439190
0.827420920 0.833336430 0.084937060
0.824960830 0.828755150 0.925520390
0.543519760 0.359917350 0.175414350
0.575121700 0.442482200 0.231121490
0.720832920 0.270847050 0.262510780
0.281285990 0.215399800 0.163713580
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 0.015289586 0.000000000 0.000000000 0.333333333
Length of vectors
0.042218408 0.042218408 0.015289586
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 0.015290 2.000000
0.042218 0.000000 0.015290 2.000000
0.000000 0.042218 0.015290 2.000000
-0.042218 0.000000 0.015290 2.000000
0.000000 -0.042218 0.015290 2.000000
0.084437 0.000000 0.015290 2.000000
0.000000 0.084437 0.015290 2.000000
-0.084437 0.000000 0.015290 2.000000
0.000000 -0.084437 0.015290 2.000000
0.042218 0.042218 0.015290 2.000000
-0.042218 0.042218 0.015290 2.000000
-0.042218 -0.042218 0.015290 2.000000
0.042218 -0.042218 0.015290 2.000000
0.084437 0.042218 0.015290 2.000000
-0.042218 0.084437 0.015290 2.000000
-0.084437 -0.042218 0.015290 2.000000
0.042218 -0.084437 0.015290 2.000000
-0.084437 0.042218 -0.015290 2.000000
0.042218 0.084437 -0.015290 2.000000
0.084437 -0.042218 -0.015290 2.000000
-0.042218 -0.084437 -0.015290 2.000000
0.084437 0.084437 0.015290 2.000000
-0.084437 0.084437 0.015290 2.000000
-0.084437 -0.084437 0.015290 2.000000
0.084437 -0.084437 0.015290 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 = 1451 max aug-charges IRDMAX= 5877
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, 8.24 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.47 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 35.55*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. = 22.24 150.08
Fermi-wavevector in a.u.,A,eV,Ry = 1.150919 2.174921 18.022471 1.324614
Thomas-Fermi vector in A = 2.287580
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 : 489.26
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
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 0.01528959 0.027
0.04221841 0.00000000 0.01528959 0.027
0.00000000 0.04221841 0.01528959 0.027
-0.04221841 0.00000000 0.01528959 0.027
0.00000000 -0.04221841 0.01528959 0.027
0.08443682 0.00000000 0.01528959 0.027
0.00000000 0.08443682 0.01528959 0.027
-0.08443682 0.00000000 0.01528959 0.027
0.00000000 -0.08443682 0.01528959 0.027
0.04221841 0.04221841 0.01528959 0.027
-0.04221841 0.04221841 0.01528959 0.027
-0.04221841 -0.04221841 0.01528959 0.027
0.04221841 -0.04221841 0.01528959 0.027
0.08443682 0.04221841 0.01528959 0.027
-0.04221841 0.08443682 0.01528959 0.027
-0.08443682 -0.04221841 0.01528959 0.027
0.04221841 -0.08443682 0.01528959 0.027
-0.08443682 0.04221841 -0.01528959 0.027
0.04221841 0.08443682 -0.01528959 0.027
0.08443682 -0.04221841 -0.01528959 0.027
-0.04221841 -0.08443682 -0.01528959 0.027
0.08443682 0.08443682 0.01528959 0.027
-0.08443682 0.08443682 0.01528959 0.027
-0.08443682 -0.08443682 0.01528959 0.027
0.08443682 -0.08443682 0.01528959 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)
0.43922420 0.54708247 0.33136363
0.45642835 0.53924061 0.47470696
0.95846090 0.03437053 0.40630331
0.03195168 0.03772164 0.00615928
0.53089630 0.53961420 0.93609565
0.53601546 0.53560162 0.07913838
0.65086761 0.74338501 0.40298862
0.15296701 0.84514578 0.32536506
0.16390663 0.83047272 0.48587755
0.74567260 0.24571457 0.48491662
0.74356273 0.24993462 0.32790850
0.24664410 0.34457759 0.40385510
0.73139225 0.33513282 0.00696133
0.23949356 0.24809702 0.92533218
0.22905607 0.25060515 0.08500625
0.33415218 0.74238318 0.00743919
0.82742092 0.83333643 0.08493706
0.82496083 0.82875515 0.92552039
0.54351976 0.35991735 0.17541435
0.57512170 0.44248220 0.23112149
0.72083292 0.27084705 0.26251078
0.28128599 0.21539980 0.16371358
position of ions in cartesian coordinates (Angst):
2.08072363 2.59167737 7.22416832
2.16222433 2.55452836 10.34924377
4.54048807 0.16282248 8.85795312
0.15136374 0.17869759 0.13428050
2.51499912 2.55629816 20.40813152
2.53924996 2.53728949 1.72532205
3.08333560 3.52161551 8.78568847
0.72464603 4.00368375 7.09339151
0.77646996 3.93417350 10.59277750
3.53245244 1.16401626 10.57182795
3.52245741 1.18400778 7.14884189
1.16841970 1.63235708 8.80457888
3.46480256 1.58761465 0.15176626
1.13454566 1.17530257 20.17347354
1.08510045 1.18718426 1.85324943
1.58296910 3.51686957 0.16218425
3.91971630 3.94773967 1.85174100
3.90806219 3.92603691 20.17757677
2.57479985 1.70502566 3.82426638
2.72450678 2.09615765 5.03875620
3.41478017 1.28307560 5.72308452
1.33252768 1.02040701 3.56917402
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8887
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 8891
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 8891
k-point 4 : 0.4000 0.0000 0.0000 plane waves: 8932
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 8932
k-point 6 : 0.2000 0.2000 0.0000 plane waves: 8853
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 8853
k-point 8 : 0.4000 0.2000 0.0000 plane waves: 8915
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 8915
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 8915
k-point 11 : 0.2000 0.4000 0.0000 plane waves: 8915
k-point 12 : 0.4000 0.4000 0.0000 plane waves: 8863
k-point 13 : -0.4000 0.4000 0.0000 plane waves: 8863
k-point 14 : 0.0000 0.0000 0.3333 plane waves: 8891
k-point 15 : 0.2000 0.0000 0.3333 plane waves: 8899
k-point 16 : 0.0000 0.2000 0.3333 plane waves: 8899
k-point 17 : -0.2000 0.0000 0.3333 plane waves: 8899
k-point 18 : 0.0000-0.2000 0.3333 plane waves: 8899
k-point 19 : 0.4000 0.0000 0.3333 plane waves: 8905
k-point 20 : 0.0000 0.4000 0.3333 plane waves: 8905
k-point 21 : -0.4000 0.0000 0.3333 plane waves: 8905
k-point 22 : 0.0000-0.4000 0.3333 plane waves: 8905
k-point 23 : 0.2000 0.2000 0.3333 plane waves: 8873
k-point 24 : -0.2000 0.2000 0.3333 plane waves: 8873
k-point 25 : -0.2000-0.2000 0.3333 plane waves: 8873
k-point 26 : 0.2000-0.2000 0.3333 plane waves: 8873
k-point 27 : 0.4000 0.2000 0.3333 plane waves: 8891
k-point 28 : -0.2000 0.4000 0.3333 plane waves: 8891
k-point 29 : -0.4000-0.2000 0.3333 plane waves: 8891
k-point 30 : 0.2000-0.4000 0.3333 plane waves: 8891
k-point 31 : -0.4000 0.2000-0.3333 plane waves: 8891
k-point 32 : 0.2000 0.4000-0.3333 plane waves: 8891
k-point 33 : 0.4000-0.2000-0.3333 plane waves: 8891
k-point 34 : -0.2000-0.4000-0.3333 plane waves: 8891
k-point 35 : 0.4000 0.4000 0.3333 plane waves: 8868
k-point 36 : -0.4000 0.4000 0.3333 plane waves: 8868
k-point 37 : -0.4000-0.4000 0.3333 plane waves: 8868
k-point 38 : 0.4000-0.4000 0.3333 plane waves: 8868
maximum and minimum number of plane-waves per node : 8932 8853
maximum number of plane-waves: 8932
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 35
IXMIN= -8 IYMIN= -8 IZMIN= -35
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 144 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 344878. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3245. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 284095. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 71
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15975 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 1366
Maximum index for augmentation-charges 2767 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.225
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 7824
total energy-change (2. order) : 0.2412133E+04 (-0.6599636E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27220.93143132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.06028929
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00005465
eigenvalues EBANDS = 315.03254000
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2412.13308187 eV
energy without entropy = 2412.13313652 energy(sigma->0) = 2412.13310009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8888
total energy-change (2. order) :-0.2059206E+04 (-0.1991674E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27220.93143132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.06028929
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00854645
eigenvalues EBANDS = -1744.16539023
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 352.92665985 eV
energy without entropy = 352.93520629 energy(sigma->0) = 352.92950866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8736
total energy-change (2. order) :-0.4533232E+03 (-0.4412737E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27220.93143132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.06028929
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00210271
eigenvalues EBANDS = -2197.49920575
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39650652 eV
energy without entropy = -100.39860923 energy(sigma->0) = -100.39720742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 8976
total energy-change (2. order) :-0.3989852E+02 (-0.3917889E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27220.93143132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.06028929
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02589223
eigenvalues EBANDS = -2237.42151609
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.29502734 eV
energy without entropy = -140.32091957 energy(sigma->0) = -140.30365809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9448
total energy-change (2. order) :-0.1671278E+01 (-0.1663127E+01)
number of electron 170.0000178 magnetization
augmentation part 56.8934318 magnetization
Broyden mixing:
rms(total) = 0.28459E+01 rms(broyden)= 0.28420E+01
rms(prec ) = 0.30781E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27220.93143132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.06028929
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02528541
eigenvalues EBANDS = -2239.09218699
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.96630506 eV
energy without entropy = -141.99159047 energy(sigma->0) = -141.97473353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12328
total energy-change (2. order) : 0.2278557E+02 (-0.8753995E+01)
number of electron 170.0000152 magnetization
augmentation part 53.8527478 magnetization
Broyden mixing:
rms(total) = 0.11291E+01 rms(broyden)= 0.11264E+01
rms(prec ) = 0.11614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27397.75606921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.67112961
PAW double counting = 16337.92793980 -16569.74375771
entropy T*S EENTRO = 0.02707032
eigenvalues EBANDS = -2069.86419111
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.18073994 eV
energy without entropy = -119.20781026 energy(sigma->0) = -119.18976338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 8864
total energy-change (2. order) : 0.4675985E-01 (-0.1097243E+01)
number of electron 170.0000156 magnetization
augmentation part 54.0335513 magnetization
Broyden mixing:
rms(total) = 0.67260E+00 rms(broyden)= 0.67249E+00
rms(prec ) = 0.69550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.0722 1.4709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27396.15828462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.70684221
PAW double counting = 17657.92897867 -17893.77769105
entropy T*S EENTRO = 0.03935576
eigenvalues EBANDS = -2066.43031941
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.13398008 eV
energy without entropy = -119.17333584 energy(sigma->0) = -119.14709867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.2707047E+00 (-0.1662293E+00)
number of electron 170.0000158 magnetization
augmentation part 54.0721601 magnetization
Broyden mixing:
rms(total) = 0.22874E+00 rms(broyden)= 0.22864E+00
rms(prec ) = 0.24622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.2172 0.9097 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27391.36450911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.08196857
PAW double counting = 18915.68796850 -19156.79595173
entropy T*S EENTRO = 0.00808972
eigenvalues EBANDS = -2065.03797967
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.86327536 eV
energy without entropy = -118.87136508 energy(sigma->0) = -118.86597193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) : 0.5304479E-01 (-0.3375085E-01)
number of electron 170.0000156 magnetization
augmentation part 54.0457474 magnetization
Broyden mixing:
rms(total) = 0.85338E-01 rms(broyden)= 0.85180E-01
rms(prec ) = 0.99303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
2.3455 0.9222 0.9222 0.6896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27405.43784831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.37829463
PAW double counting = 19541.14362982 -19784.47477817
entropy T*S EENTRO = 0.02124367
eigenvalues EBANDS = -2048.99791056
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.81023057 eV
energy without entropy = -118.83147424 energy(sigma->0) = -118.81731180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) : 0.5766196E-02 (-0.1768920E-01)
number of electron 170.0000158 magnetization
augmentation part 54.0145819 magnetization
Broyden mixing:
rms(total) = 0.58810E-01 rms(broyden)= 0.58559E-01
rms(prec ) = 0.70439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
2.3542 1.0310 1.0310 0.9609 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27410.58348244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.57120363
PAW double counting = 19621.62333617 -19865.29331138
entropy T*S EENTRO = 0.02204444
eigenvalues EBANDS = -2043.70139315
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80446438 eV
energy without entropy = -118.82650882 energy(sigma->0) = -118.81181252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) : 0.2258709E-02 (-0.7933248E-02)
number of electron 170.0000157 magnetization
augmentation part 53.9956735 magnetization
Broyden mixing:
rms(total) = 0.41859E-01 rms(broyden)= 0.41676E-01
rms(prec ) = 0.50172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
2.1832 2.1832 0.8896 0.8668 0.8668 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27417.71188997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.69592482
PAW double counting = 19629.67748379 -19873.55262434
entropy T*S EENTRO = 0.02267680
eigenvalues EBANDS = -2036.49091513
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80220567 eV
energy without entropy = -118.82488247 energy(sigma->0) = -118.80976460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 9376
total energy-change (2. order) : 0.2332091E-02 (-0.1621564E-02)
number of electron 170.0000157 magnetization
augmentation part 53.9847634 magnetization
Broyden mixing:
rms(total) = 0.19696E-01 rms(broyden)= 0.19650E-01
rms(prec ) = 0.25543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
2.4870 2.4870 0.9639 0.9639 0.8007 0.8007 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27423.81501706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.76647988
PAW double counting = 19619.61706830 -19863.76224515
entropy T*S EENTRO = 0.02276360
eigenvalues EBANDS = -2030.18606151
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.79987358 eV
energy without entropy = -118.82263718 energy(sigma->0) = -118.80746145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) : 0.1161889E-02 (-0.4218782E-03)
number of electron 170.0000157 magnetization
augmentation part 53.9951874 magnetization
Broyden mixing:
rms(total) = 0.95339E-02 rms(broyden)= 0.95245E-02
rms(prec ) = 0.15189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.4540 2.4540 0.9864 0.9864 0.8251 0.7982 0.7982 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27427.91534430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.74076684
PAW double counting = 19617.25696750 -19861.59819705
entropy T*S EENTRO = 0.02233223
eigenvalues EBANDS = -2025.86237527
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.79871169 eV
energy without entropy = -118.82104392 energy(sigma->0) = -118.80615577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) : 0.7614535E-04 (-0.6577393E-04)
number of electron 170.0000157 magnetization
augmentation part 53.9978408 magnetization
Broyden mixing:
rms(total) = 0.57352E-02 rms(broyden)= 0.57325E-02
rms(prec ) = 0.11468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
2.7407 2.2229 1.9452 0.9360 0.9360 0.8480 0.8480 0.8262 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27429.88196742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.74504482
PAW double counting = 19615.34027944 -19859.63769069
entropy T*S EENTRO = 0.02221899
eigenvalues EBANDS = -2023.94365903
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.79863554 eV
energy without entropy = -118.82085453 energy(sigma->0) = -118.80604187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 9632
total energy-change (2. order) :-0.5867543E-03 (-0.7759919E-04)
number of electron 170.0000157 magnetization
augmentation part 53.9967756 magnetization
Broyden mixing:
rms(total) = 0.35509E-02 rms(broyden)= 0.35455E-02
rms(prec ) = 0.66303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
3.5276 2.4821 2.0075 0.9476 0.9476 0.9819 0.8199 0.8199 0.8379 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27436.01688693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.77516554
PAW double counting = 19608.92296928 -19853.11688310
entropy T*S EENTRO = 0.02162274
eigenvalues EBANDS = -2017.94234818
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.79922230 eV
energy without entropy = -118.82084504 energy(sigma->0) = -118.80642988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.8483673E-03 (-0.3966128E-04)
number of electron 170.0000157 magnetization
augmentation part 53.9979186 magnetization
Broyden mixing:
rms(total) = 0.30218E-02 rms(broyden)= 0.30195E-02
rms(prec ) = 0.45003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
3.8879 2.4366 1.9150 1.4003 0.3945 0.9928 0.9928 0.8068 0.8068 0.8830
0.7048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27439.25687132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.78798288
PAW double counting = 19602.97301491 -19847.13814015
entropy T*S EENTRO = 0.02182152
eigenvalues EBANDS = -2014.74501685
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80007067 eV
energy without entropy = -118.82189218 energy(sigma->0) = -118.80734451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 9114
total energy-change (2. order) :-0.7841897E-03 (-0.1304807E-04)
number of electron 170.0000157 magnetization
augmentation part 53.9976680 magnetization
Broyden mixing:
rms(total) = 0.19920E-02 rms(broyden)= 0.19913E-02
rms(prec ) = 0.28708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
5.0477 2.4765 2.4765 1.8580 0.3945 1.0160 1.0160 0.8812 0.8812 0.8374
0.8374 0.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27441.02029644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.79524171
PAW double counting = 19604.65068868 -19848.80445749
entropy T*S EENTRO = 0.02170609
eigenvalues EBANDS = -2013.00087576
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80085486 eV
energy without entropy = -118.82256094 energy(sigma->0) = -118.80809022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 7464
total energy-change (2. order) :-0.8390225E-03 (-0.6411143E-05)
number of electron 170.0000157 magnetization
augmentation part 53.9979808 magnetization
Broyden mixing:
rms(total) = 0.11226E-02 rms(broyden)= 0.11207E-02
rms(prec ) = 0.14244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
6.2727 2.9201 2.4895 1.5471 1.5471 0.3945 0.9517 0.9517 0.8283 0.8283
0.8206 0.8206 0.6919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27442.58016631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.79865449
PAW double counting = 19607.87079578 -19852.00650752
entropy T*S EENTRO = 0.02181721
eigenvalues EBANDS = -2011.46342588
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80169388 eV
energy without entropy = -118.82351109 energy(sigma->0) = -118.80896628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 7000
total energy-change (2. order) :-0.2253705E-03 (-0.2266767E-05)
number of electron 170.0000157 magnetization
augmentation part 53.9974942 magnetization
Broyden mixing:
rms(total) = 0.63824E-03 rms(broyden)= 0.63719E-03
rms(prec ) = 0.75714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
7.0894 3.0483 2.4227 1.7065 1.7065 0.3945 0.9577 0.9577 0.8931 0.8931
0.8238 0.8238 0.8407 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27443.00026797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.80029418
PAW double counting = 19608.62154730 -19852.74620849
entropy T*S EENTRO = 0.02175409
eigenvalues EBANDS = -2011.05617671
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80191925 eV
energy without entropy = -118.82367334 energy(sigma->0) = -118.80917061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5832
total energy-change (2. order) :-0.8300192E-04 (-0.5234999E-06)
number of electron 170.0000157 magnetization
augmentation part 53.9975418 magnetization
Broyden mixing:
rms(total) = 0.38458E-03 rms(broyden)= 0.38437E-03
rms(prec ) = 0.44854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
7.7474 3.2129 2.3701 2.3701 1.6211 1.2851 0.3945 0.9559 0.9559 0.9314
0.8244 0.8244 0.8131 0.8131 0.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27443.09992754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.79915614
PAW double counting = 19608.55738565 -19852.68763285
entropy T*S EENTRO = 0.02176977
eigenvalues EBANDS = -2010.94989177
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80200225 eV
energy without entropy = -118.82377202 energy(sigma->0) = -118.80925884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5832
total energy-change (2. order) :-0.5062845E-04 (-0.3968517E-06)
number of electron 170.0000157 magnetization
augmentation part 53.9975706 magnetization
Broyden mixing:
rms(total) = 0.18101E-03 rms(broyden)= 0.18040E-03
rms(prec ) = 0.20864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
7.9933 3.4261 2.5134 2.5134 1.5093 1.5093 0.3945 0.9683 0.9683 0.9144
0.9144 0.8236 0.8236 0.7952 0.7952 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27443.13902834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.79807227
PAW double counting = 19608.58231730 -19852.72028490
entropy T*S EENTRO = 0.02178653
eigenvalues EBANDS = -2010.90205409
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80205288 eV
energy without entropy = -118.82383941 energy(sigma->0) = -118.80931506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) :-0.1017105E-04 (-0.1536620E-06)
number of electron 170.0000157 magnetization
augmentation part 53.9976237 magnetization
Broyden mixing:
rms(total) = 0.11974E-03 rms(broyden)= 0.11966E-03
rms(prec ) = 0.13096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7154
8.1594 3.6319 2.5392 2.5392 1.5986 1.5986 0.3945 1.0156 1.0156 0.9750
0.9750 0.8176 0.8176 0.8373 0.7911 0.7911 0.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27443.14477491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.79771161
PAW double counting = 19608.58851579 -19852.72836054
entropy T*S EENTRO = 0.02179326
eigenvalues EBANDS = -2010.89408662
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80206305 eV
energy without entropy = -118.82385631 energy(sigma->0) = -118.80932747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) :-0.3019795E-05 (-0.7292854E-07)
number of electron 170.0000157 magnetization
augmentation part 53.9976237 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 281.11276417
Ewald energy TEWEN = 11116.17556370
-Hartree energ DENC = -27443.14591033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.79776833
PAW double counting = 19608.58490041 -19852.72477726
entropy T*S EENTRO = 0.02179486
eigenvalues EBANDS = -2010.89298044
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.80206607 eV
energy without entropy = -118.82386093 energy(sigma->0) = -118.80933102
--------------------------------------------------------------------------------------------------------
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)
1-106.8050 2-106.7942 3-106.5606 4-106.0127 5-106.2511
6-106.1797 7 -75.1389 8 -74.2250 9 -74.3711 10 -74.3519
11 -74.6051 12 -75.1838 13 -74.6498 14 -73.8657 15 -74.1069
16 -74.6131 17 -73.4812 18 -73.7958 19 -77.2199 20 -76.9948
21 -37.2498 22 -37.2586
E-fermi : -0.1115 XC(G=0): -6.6874 alpha+bet : -6.6879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7797 2.00000
2 -21.9736 2.00000
3 -21.8420 2.00000
4 -21.6225 2.00000
5 -21.4220 2.00000
6 -21.4165 2.00000
7 -21.3844 2.00000
8 -21.3217 2.00000
9 -21.2853 2.00000
10 -21.2767 2.00000
11 -21.1561 2.00000
12 -21.1353 2.00000
13 -21.1069 2.00000
14 -21.0939 2.00000
15 -21.0630 2.00000
16 -21.0392 2.00000
17 -20.9543 2.00000
18 -20.9078 2.00000
19 -20.8747 2.00000
20 -20.8530 2.00000
21 -20.8079 2.00000
22 -20.7634 2.00000
23 -20.6938 2.00000
24 -20.5982 2.00000
25 -20.5741 2.00000
26 -20.5222 2.00000
27 -20.4932 2.00000
28 -20.4817 2.00000
29 -20.4037 2.00000
30 -20.3529 2.00000
31 -20.3293 2.00000
32 -18.9598 2.00000
33 -18.3881 2.00000
34 -17.5159 2.00000
35 -17.2600 2.00000
36 -16.9909 2.00000
37 -16.7275 2.00000
38 -16.5224 2.00000
39 -16.4935 2.00000
40 -16.1486 2.00000
41 -15.9630 2.00000
42 -15.8633 2.00000
43 -15.3968 2.00000
44 -14.9469 2.00000
45 -9.1785 2.00000
46 -8.4496 2.00000
47 -7.9861 2.00000
48 -7.1510 2.00000
49 -6.8318 2.00000
50 -6.6307 2.00000
51 -6.0072 2.00000
52 -4.5546 2.00000
53 -4.4183 2.00000
54 -4.1372 2.00000
55 -4.0373 2.00000
56 -3.9464 2.00000
57 -3.9065 2.00000
58 -3.8847 2.00000
59 -3.6147 2.00000
60 -3.5848 2.00000
61 -3.3315 2.00000
62 -3.3058 2.00000
63 -3.2740 2.00000
64 -3.0232 2.00000
65 -2.9330 2.00000
66 -2.9042 2.00000
67 -2.7688 2.00000
68 -2.3574 2.00000
69 -2.2502 2.00000
70 -2.0182 2.00000
71 -1.8023 2.00000
72 -1.6098 2.00000
73 -1.5529 2.00000
74 -1.4427 2.00000
75 -1.2583 2.00000
76 -1.2182 2.00000
77 -1.0554 2.00000
78 -0.9960 2.00000
79 -0.9949 2.00000
80 -0.8860 2.00000
81 -0.7843 2.00002
82 -0.6606 2.00072
83 -0.6013 2.00290
84 -0.5079 2.01693
85 -0.3225 2.05983
86 -0.0572 0.55893
87 0.5064 -0.00011
88 1.4751 -0.00000
89 2.0608 -0.00000
90 3.5750 -0.00000
91 3.9054 -0.00000
92 4.0659 -0.00000
93 4.4476 -0.00000
94 4.6317 -0.00000
95 5.4389 0.00000
96 5.6550 0.00000
97 5.8416 0.00000
98 6.1554 0.00000
99 6.2754 0.00000
100 6.3275 0.00000
101 6.8256 0.00000
102 7.3821 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -24.7792 2.00000
2 -21.9994 2.00000
3 -21.8286 2.00000
4 -21.6502 2.00000
5 -21.4491 2.00000
6 -21.4162 2.00000
7 -21.3836 2.00000
8 -21.2989 2.00000
9 -21.2783 2.00000
10 -21.2667 2.00000
11 -21.1512 2.00000
12 -21.1122 2.00000
13 -21.0991 2.00000
14 -21.0908 2.00000
15 -21.0628 2.00000
16 -21.0609 2.00000
17 -20.9531 2.00000
18 -20.9085 2.00000
19 -20.8750 2.00000
20 -20.8478 2.00000
21 -20.8093 2.00000
22 -20.7405 2.00000
23 -20.6943 2.00000
24 -20.5931 2.00000
25 -20.5412 2.00000
26 -20.5194 2.00000
27 -20.4922 2.00000
28 -20.4816 2.00000
29 -20.4022 2.00000
30 -20.3534 2.00000
31 -20.3296 2.00000
32 -18.9572 2.00000
33 -18.3962 2.00000
34 -17.5701 2.00000
35 -17.2440 2.00000
36 -16.9926 2.00000
37 -16.8120 2.00000
38 -16.5508 2.00000
39 -16.3931 2.00000
40 -16.2317 2.00000
41 -15.9883 2.00000
42 -15.7622 2.00000
43 -15.4136 2.00000
44 -14.9322 2.00000
45 -9.0841 2.00000
46 -8.2496 2.00000
47 -7.7718 2.00000
48 -7.1601 2.00000
49 -6.8374 2.00000
50 -6.6381 2.00000
51 -6.0174 2.00000
52 -5.3567 2.00000
53 -4.8317 2.00000
54 -4.7183 2.00000
55 -4.2078 2.00000
56 -4.1074 2.00000
57 -4.0046 2.00000
58 -3.8947 2.00000
59 -3.6120 2.00000
60 -3.5004 2.00000
61 -3.3985 2.00000
62 -3.2936 2.00000
63 -3.1826 2.00000
64 -3.0188 2.00000
65 -2.8275 2.00000
66 -2.6903 2.00000
67 -2.6074 2.00000
68 -2.3788 2.00000
69 -2.0731 2.00000
70 -2.0091 2.00000
71 -1.7070 2.00000
72 -1.6429 2.00000
73 -1.5157 2.00000
74 -1.4297 2.00000
75 -1.2318 2.00000
76 -1.1990 2.00000
77 -1.1166 2.00000
78 -1.0864 2.00000
79 -1.0796 2.00000
80 -0.8581 2.00000
81 -0.7367 2.00009
82 -0.6628 2.00068
83 -0.6281 2.00159
84 -0.5259 2.01258
85 -0.3968 2.06154
86 0.6521 -0.00000
87 1.2107 -0.00000
88 1.7740 -0.00000
89 2.3383 -0.00000
90 3.6519 -0.00000
91 3.8385 -0.00000
92 4.2965 -0.00000
93 4.4203 -0.00000
94 4.8376 -0.00000
95 5.6114 0.00000
96 5.7059 0.00000
97 5.9418 0.00000
98 6.2473 0.00000
99 6.4014 0.00000
100 6.4783 0.00000
101 6.9678 0.00000
102 7.2426 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -24.7794 2.00000
2 -21.9989 2.00000
3 -21.8291 2.00000
4 -21.6501 2.00000
5 -21.4497 2.00000
6 -21.4161 2.00000
7 -21.3836 2.00000
8 -21.2988 2.00000
9 -21.2784 2.00000
10 -21.2665 2.00000
11 -21.1513 2.00000
12 -21.1125 2.00000
13 -21.0982 2.00000
14 -21.0914 2.00000
15 -21.0627 2.00000
16 -21.0609 2.00000
17 -20.9531 2.00000
18 -20.9084 2.00000
19 -20.8751 2.00000
20 -20.8478 2.00000
21 -20.8091 2.00000
22 -20.7410 2.00000
23 -20.6944 2.00000
24 -20.5930 2.00000
25 -20.5413 2.00000
26 -20.5194 2.00000
27 -20.4922 2.00000
28 -20.4815 2.00000
29 -20.4022 2.00000
30 -20.3534 2.00000
31 -20.3295 2.00000
32 -18.9583 2.00000
33 -18.3953 2.00000
34 -17.5603 2.00000
35 -17.2552 2.00000
36 -17.0038 2.00000
37 -16.8142 2.00000
38 -16.5360 2.00000
39 -16.3923 2.00000
40 -16.2288 2.00000
41 -15.9867 2.00000
42 -15.7606 2.00000
43 -15.4157 2.00000
44 -14.9367 2.00000
45 -9.0848 2.00000
46 -8.2515 2.00000
47 -7.7696 2.00000
48 -7.1598 2.00000
49 -6.8393 2.00000
50 -6.6281 2.00000
51 -6.0148 2.00000
52 -5.3562 2.00000
53 -4.8332 2.00000
54 -4.7083 2.00000
55 -4.2211 2.00000
56 -4.1355 2.00000
57 -4.0094 2.00000
58 -3.8825 2.00000
59 -3.5596 2.00000
60 -3.5219 2.00000
61 -3.4027 2.00000
62 -3.2764 2.00000
63 -3.1946 2.00000
64 -3.0196 2.00000
65 -2.8755 2.00000
66 -2.6835 2.00000
67 -2.5753 2.00000
68 -2.3883 2.00000
69 -2.0842 2.00000
70 -1.9936 2.00000
71 -1.7225 2.00000
72 -1.6299 2.00000
73 -1.4998 2.00000
74 -1.4204 2.00000
75 -1.2417 2.00000
76 -1.1483 2.00000
77 -1.1330 2.00000
78 -1.1109 2.00000
79 -1.0784 2.00000
80 -0.8895 2.00000
81 -0.7515 2.00006
82 -0.6773 2.00047
83 -0.6112 2.00233
84 -0.5177 2.01446
85 -0.3826 2.06653
86 0.6553 -0.00000
87 1.2051 -0.00000
88 1.7721 -0.00000
89 2.3492 -0.00000
90 3.5843 -0.00000
91 3.8298 -0.00000
92 4.3026 -0.00000
93 4.4022 -0.00000
94 4.8521 -0.00000
95 5.6197 0.00000
96 5.7677 0.00000
97 5.9127 0.00000
98 6.2170 0.00000
99 6.4033 0.00000
100 6.4981 0.00000
101 6.9691 0.00000
102 7.2091 0.00000
k-point 4 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -24.7787 2.00000
2 -22.0357 2.00000
3 -21.8070 2.00000
4 -21.6879 2.00000
5 -21.4888 2.00000
6 -21.4132 2.00000
7 -21.3824 2.00000
8 -21.2834 2.00000
9 -21.2609 2.00000
10 -21.2467 2.00000
11 -21.1524 2.00000
12 -21.1052 2.00000
13 -21.0964 2.00000
14 -21.0929 2.00000
15 -21.0594 2.00000
16 -21.0424 2.00000
17 -20.9512 2.00000
18 -20.9096 2.00000
19 -20.8752 2.00000
20 -20.8419 2.00000
21 -20.8103 2.00000
22 -20.7082 2.00000
23 -20.6949 2.00000
24 -20.5939 2.00000
25 -20.5164 2.00000
26 -20.4935 2.00000
27 -20.4875 2.00000
28 -20.4766 2.00000
29 -20.4000 2.00000
30 -20.3541 2.00000
31 -20.3298 2.00000
32 -18.9135 2.00000
33 -18.3736 2.00000
34 -17.7865 2.00000
35 -17.2259 2.00000
36 -17.1477 2.00000
37 -16.7179 2.00000
38 -16.5624 2.00000
39 -16.3191 2.00000
40 -16.1315 2.00000
41 -16.0821 2.00000
42 -15.6572 2.00000
43 -15.5169 2.00000
44 -14.9172 2.00000
45 -8.9703 2.00000
46 -7.6488 2.00000
47 -7.1930 2.00000
48 -7.1275 2.00000
49 -6.8109 2.00000
50 -6.6562 2.00000
51 -6.4419 2.00000
52 -6.0507 2.00000
53 -5.9263 2.00000
54 -5.0680 2.00000
55 -4.5329 2.00000
56 -4.4363 2.00000
57 -4.1674 2.00000
58 -3.9595 2.00000
59 -3.8574 2.00000
60 -3.5801 2.00000
61 -3.4619 2.00000
62 -3.3711 2.00000
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-0.043 -0.010 -0.067 0.017 -0.001 -0.083 0.014 -0.054 -0.010 -0.001 -0.180 -0.026 0.007 -1.100 0.020 -0.000
-0.024 -0.043 -0.013 -0.076 0.013 -0.012 -0.074 -0.011 -0.053 -0.008 0.026 0.001 0.511 0.019 -1.271 -0.205
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 281.11276 281.11276 281.11276
Ewald 18618.00964 18648.36760-26150.22474 -23.37811 24.92158 52.60292
Hartree 23649.01735 23670.49974-19876.37142 -15.00470 4.53281 24.28493
E(xc) -851.36217 -851.42511 -850.50365 0.00240 0.00667 0.35595
Local -45348.52024-45399.88555 43013.12188 38.45124 -18.44970 -69.71675
n-local 22.90191 22.32977 4.13294 0.28541 0.65669 -0.57940
augment 1191.43538 1191.55358 1191.69786 -0.06364 -1.13722 -0.32095
Kinetic 2419.63840 2422.06145 2379.02502 -0.99796 -6.69133 -5.34246
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7669579 -15.3857627 -8.0093496 -0.7053626 3.8395100 1.2842432
in kB -58.1814262 -50.3837305 -26.2282031 -2.3098497 12.5732368 4.2055090
external PRESSURE = -44.9311200 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 489.26
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 21.801331430 0.000000000 0.000000000 0.045868758
length of vectors
4.737270000 4.737270000 21.801331430 0.211092042 0.211092042 0.045868758
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.447E+02 -.355E+02 -.576E+02 -.470E+02 0.378E+02 0.625E+02 0.224E+01 -.215E+01 -.494E+01 0.233E-03 -.220E-03 -.137E-02
-.879E+01 0.381E+01 -.271E+04 0.886E+01 -.388E+01 0.270E+04 -.649E-01 0.793E-01 0.422E+01 -.198E-03 0.190E-03 0.143E-02
0.267E+01 0.111E+01 -.141E+04 -.156E+01 -.232E+01 0.141E+04 -.104E+01 0.109E+01 0.446E+00 0.756E-04 -.129E-04 0.212E-03
-.506E+01 0.567E+01 0.140E+04 0.371E+01 -.716E+01 -.139E+04 0.978E+00 0.114E+01 -.124E+01 0.251E-03 0.222E-03 -.215E-02
0.222E+01 -.137E+01 0.271E+04 -.206E+01 0.157E+01 -.271E+04 -.736E-01 -.151E+00 -.406E+01 -.366E-04 0.183E-04 -.228E-02
0.548E+00 -.656E+02 0.888E+02 0.139E+01 0.681E+02 -.934E+02 -.145E+01 -.209E+01 0.479E+01 -.455E-03 -.355E-03 0.631E-03
-.470E+02 -.499E+02 -.568E+03 0.472E+02 0.510E+02 0.567E+03 -.300E+00 -.110E+01 0.154E+01 0.612E-04 0.537E-04 0.220E-03
0.763E+02 -.791E+02 0.801E+02 -.882E+02 0.918E+02 -.951E+02 0.119E+02 -.126E+02 0.151E+02 -.912E-04 0.132E-03 0.870E-04
0.709E+02 -.709E+02 -.123E+04 -.833E+02 0.833E+02 0.124E+04 0.124E+02 -.124E+02 -.163E+02 0.161E-03 -.168E-03 -.611E-03
-.695E+02 0.711E+02 -.122E+04 0.820E+02 -.840E+02 0.123E+04 -.125E+02 0.128E+02 -.157E+02 -.139E-03 0.140E-03 -.565E-03
-.897E+02 0.883E+02 -.180E+02 0.994E+02 -.981E+02 0.172E+02 -.972E+01 0.979E+01 -.257E+00 0.740E-04 -.333E-04 -.142E-03
0.521E+02 0.454E+02 -.582E+03 -.538E+02 -.454E+02 0.581E+03 0.173E+01 0.452E-01 0.414E+00 -.610E-04 -.645E-04 0.211E-03
-.474E+02 0.496E+02 0.593E+03 0.481E+02 -.507E+02 -.593E+03 -.799E+00 0.104E+01 0.746E-02 0.366E-04 -.767E-04 -.906E-03
0.747E+02 0.740E+02 0.122E+04 -.878E+02 -.870E+02 -.123E+04 0.130E+02 0.129E+02 0.155E+02 0.957E-04 0.946E-04 0.182E-03
0.101E+03 0.778E+02 -.222E+02 -.113E+03 -.859E+02 0.291E+02 0.118E+02 0.771E+01 -.608E+01 -.408E-04 -.790E-04 -.624E-05
0.466E+02 -.511E+02 0.576E+03 -.465E+02 0.523E+02 -.575E+03 -.147E+00 -.119E+01 -.132E+01 -.107E-03 0.286E-04 -.931E-03
-.809E+02 -.728E+02 -.626E+02 0.925E+02 0.846E+02 0.770E+02 -.116E+02 -.118E+02 -.145E+02 0.865E-04 0.120E-03 -.141E-03
-.749E+02 -.728E+02 0.122E+04 0.880E+02 0.856E+02 -.123E+04 -.131E+02 -.128E+02 0.151E+02 -.992E-04 -.106E-03 0.122E-03
-.273E+01 0.104E+03 0.405E+02 0.953E+01 -.122E+03 -.788E+02 -.108E+02 0.142E+02 0.332E+02 0.465E-04 0.226E-04 0.730E-03
-.377E+02 -.795E+02 -.505E+02 0.429E+02 0.103E+03 0.833E+02 -.251E+01 -.232E+02 -.265E+02 0.492E-04 -.796E-04 0.544E-03
-.394E+02 0.414E+02 0.223E+02 0.398E+02 -.416E+02 -.214E+02 -.133E+01 0.152E+01 -.340E+00 -.191E-04 0.296E-04 0.726E-04
0.416E+02 0.323E+02 -.283E+02 -.402E+02 -.315E+02 0.269E+02 0.129E+01 0.806E+00 -.293E-01 -.125E-04 -.145E-06 0.537E-04
-----------------------------------------------------------------------------------------------
0.100E+02 0.163E+02 0.101E+01 0.213E-13 -.124E-12 -.526E-12 -.101E+02 -.163E+02 -.954E+00 -.883E-04 -.143E-03 -.460E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.08072 2.59168 7.22417 -0.083606 0.077822 -0.114624
2.16222 2.55453 10.34924 -0.000964 0.008037 -0.157360
4.54049 0.16282 8.85795 0.068902 -0.125650 -0.044892
0.15136 0.17870 0.13428 -0.366784 -0.340506 0.080272
2.51500 2.55630 20.40813 0.091576 0.051346 0.121500
2.53925 2.53729 1.72532 0.491090 0.479889 0.219422
3.08334 3.52162 8.78569 -0.040685 -0.018946 0.044023
0.72465 4.00368 7.09339 -0.078146 0.080499 0.091085
0.77647 3.93417 10.59278 0.006809 0.000002 -0.027775
3.53245 1.16402 10.57183 0.014865 -0.011836 -0.046349
3.52246 1.18401 7.14884 -0.066564 0.055217 -1.122124
1.16842 1.63236 8.80458 0.004890 -0.001811 0.003297
3.46480 1.58761 0.15177 -0.082576 0.016350 -0.026097
1.13455 1.17530 20.17347 -0.028173 -0.022772 0.119993
1.08510 1.18718 1.85325 -0.223736 -0.332040 0.806268
1.58297 3.51687 0.16218 -0.005997 -0.069819 -0.012257
3.91972 3.94774 1.85174 0.002319 0.022471 -0.093238
3.90806 3.92604 20.17758 -0.026756 -0.032155 -0.029123
2.57480 1.70503 3.82427 -3.983521 -3.306113 -5.214418
2.72451 2.09616 5.03876 2.662876 0.573148 6.328884
3.41478 1.28308 5.72308 -0.983392 1.279540 0.512459
1.33253 1.02041 3.56917 2.627573 1.617329 -1.438947
-----------------------------------------------------------------------------------
total drift: -0.055933 -0.028830 0.045930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -118.8020660703 eV
energy without entropy= -118.8238609284 energy(sigma->0) = -118.80933102
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 14.4 %
volume of typ 2: 4.7 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.867 0.844 10.123 11.833
2 0.893 0.873 10.104 11.870
3 0.781 0.788 10.138 11.707
4 0.781 0.788 10.136 11.705
5 0.893 0.877 10.104 11.875
6 0.857 0.861 10.136 11.854
7 1.259 2.870 0.003 4.132
8 1.277 2.764 0.003 4.044
9 1.279 2.749 0.003 4.031
10 1.279 2.749 0.003 4.031
11 1.266 2.792 0.003 4.061
12 1.259 2.872 0.003 4.135
13 1.259 2.874 0.004 4.136
14 1.281 2.743 0.003 4.027
15 1.270 2.774 0.003 4.047
16 1.260 2.871 0.003 4.134
17 1.275 2.764 0.003 4.041
18 1.280 2.745 0.003 4.028
19 1.275 2.787 0.029 4.091
20 1.260 2.838 0.029 4.128
21 0.100 0.003 0.000 0.103
22 0.086 0.001 0.000 0.087
--------------------------------------------------
tot 23.04 44.22 60.84 128.10
total amount of memory used by VASP MPI-rank0 344878. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3245. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 284095. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1002.725
User time (sec): 823.452
System time (sec): 179.273
Elapsed time (sec): 1004.977
Maximum memory used (kb): 954708.
Average memory used (kb): N/A
Minor page faults: 333842
Major page faults: 0
Voluntary context switches: 51644