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 16:31:49
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 = 190
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 0.302 0.485 0.418- 20 1.98 11 2.00 8 2.03 12 2.08 7 2.22 2 3.21
2 0.326 0.531 0.592- 10 1.97 9 1.97 12 2.02 7 2.04 1 3.21
3 0.821 0.021 0.518- 12 2.02 7 2.03 11 2.08 8 2.14 9 2.18 10 2.20
4 0.190 0.044 0.086- 16 2.02 13 2.02 15 2.10 17 2.10 18 2.22 14 2.22
5 0.692 0.543 0.009- 14 1.97 18 1.97 13 2.02 16 2.03 6 3.18
6 0.689 0.551 0.182- 17 2.00 15 2.01 19 2.01 16 2.11 13 2.13 5 3.18
7 0.521 0.720 0.506- 3 2.03 2 2.04 1 2.22
8 0.057 0.832 0.432- 1 2.03 3 2.14
9 0.027 0.812 0.610- 2 1.97 3 2.18
10 0.604 0.229 0.610- 2 1.97 3 2.20
11 0.645 0.245 0.432- 1 2.00 3 2.08
12 0.121 0.322 0.512- 3 2.02 2 2.02 1 2.08
13 0.892 0.348 0.092- 4 2.02 5 2.02 6 2.13
14 0.405 0.248 0.992- 5 1.97 4 2.22
15 0.387 0.254 0.173- 6 2.01 4 2.10
16 0.495 0.747 0.092- 4 2.02 5 2.03 6 2.11
17 0.989 0.847 0.174- 6 2.00 4 2.10
18 0.985 0.832 0.992- 5 1.97 4 2.22
19 0.654 0.543 0.291- 22 1.02 6 2.01
20 0.131 0.320 0.329- 21 0.99 1 1.98
21 0.278 0.319 0.291- 20 0.99
22 0.834 0.454 0.310- 19 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 : 412.3165
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 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.301774760 0.484941850 0.417527590
0.326156170 0.531074620 0.591535430
0.821234770 0.021014430 0.518471480
0.190287580 0.044484150 0.085740000
0.691894280 0.542807570 0.008910600
0.688962730 0.550811330 0.181849510
0.520633860 0.720105000 0.505504290
0.057492740 0.831891930 0.431735540
0.026686150 0.812349750 0.609682400
0.604140550 0.229071660 0.609912040
0.645013000 0.244800670 0.432374110
0.120566660 0.322445810 0.511817780
0.891557400 0.347780410 0.092343380
0.405195350 0.247905440 0.992103660
0.386703140 0.254487220 0.172596090
0.494657870 0.747199840 0.091551280
0.988731770 0.846838820 0.174086400
0.985299530 0.831797270 0.992200580
0.653550640 0.543456490 0.291069240
0.130647220 0.319823220 0.329203980
0.278046000 0.319461020 0.290762150
0.834198270 0.453827450 0.309998400
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 0.018142801 0.000000000 0.000000000 0.333333333
Length of vectors
0.042218408 0.042218408 0.018142801
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 0.018143 2.000000
0.042218 0.000000 0.018143 2.000000
0.000000 0.042218 0.018143 2.000000
-0.042218 0.000000 0.018143 2.000000
0.000000 -0.042218 0.018143 2.000000
0.084437 0.000000 0.018143 2.000000
0.000000 0.084437 0.018143 2.000000
-0.084437 0.000000 0.018143 2.000000
0.000000 -0.084437 0.018143 2.000000
0.042218 0.042218 0.018143 2.000000
-0.042218 0.042218 0.018143 2.000000
-0.042218 -0.042218 0.018143 2.000000
0.042218 -0.042218 0.018143 2.000000
0.084437 0.042218 0.018143 2.000000
-0.042218 0.084437 0.018143 2.000000
-0.084437 -0.042218 0.018143 2.000000
0.042218 -0.084437 0.018143 2.000000
-0.084437 0.042218 -0.018143 2.000000
0.042218 0.084437 -0.018143 2.000000
0.084437 -0.042218 -0.018143 2.000000
-0.042218 -0.084437 -0.018143 2.000000
0.084437 0.084437 0.018143 2.000000
-0.084437 0.084437 0.018143 2.000000
-0.084437 -0.084437 0.018143 2.000000
0.084437 -0.084437 0.018143 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 = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 190; 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. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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 : 412.32
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 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
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 0.01814280 0.027
0.04221841 0.00000000 0.01814280 0.027
0.00000000 0.04221841 0.01814280 0.027
-0.04221841 0.00000000 0.01814280 0.027
0.00000000 -0.04221841 0.01814280 0.027
0.08443682 0.00000000 0.01814280 0.027
0.00000000 0.08443682 0.01814280 0.027
-0.08443682 0.00000000 0.01814280 0.027
0.00000000 -0.08443682 0.01814280 0.027
0.04221841 0.04221841 0.01814280 0.027
-0.04221841 0.04221841 0.01814280 0.027
-0.04221841 -0.04221841 0.01814280 0.027
0.04221841 -0.04221841 0.01814280 0.027
0.08443682 0.04221841 0.01814280 0.027
-0.04221841 0.08443682 0.01814280 0.027
-0.08443682 -0.04221841 0.01814280 0.027
0.04221841 -0.08443682 0.01814280 0.027
-0.08443682 0.04221841 -0.01814280 0.027
0.04221841 0.08443682 -0.01814280 0.027
0.08443682 -0.04221841 -0.01814280 0.027
-0.04221841 -0.08443682 -0.01814280 0.027
0.08443682 0.08443682 0.01814280 0.027
-0.08443682 0.08443682 0.01814280 0.027
-0.08443682 -0.08443682 0.01814280 0.027
0.08443682 -0.08443682 0.01814280 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)
0.30177476 0.48494185 0.41752759
0.32615617 0.53107462 0.59153543
0.82123477 0.02101443 0.51847148
0.19028758 0.04448415 0.08574000
0.69189428 0.54280757 0.00891060
0.68896273 0.55081133 0.18184951
0.52063386 0.72010500 0.50550429
0.05749274 0.83189193 0.43173554
0.02668615 0.81234975 0.60968240
0.60414055 0.22907166 0.60991204
0.64501300 0.24480067 0.43237411
0.12056666 0.32244581 0.51181778
0.89155740 0.34778041 0.09234338
0.40519535 0.24790544 0.99210366
0.38670314 0.25448722 0.17259609
0.49465787 0.74719984 0.09155128
0.98873177 0.84683882 0.17408640
0.98529953 0.83179727 0.99220058
0.65355064 0.54345649 0.29106924
0.13064722 0.31982322 0.32920398
0.27804600 0.31946102 0.29076215
0.83419827 0.45382745 0.30999840
position of ions in cartesian coordinates (Angst):
1.42958852 2.29730048 7.67113420
1.54508984 2.51584387 10.86813849
3.89041084 0.09955103 9.52575207
0.90144364 0.21073343 1.57528044
3.27769002 2.57142602 0.16371232
3.26380247 2.60934199 3.34107740
2.46638317 3.41133181 9.28750900
0.27235863 3.94089668 7.93217346
0.12641950 3.84832010 11.20154841
2.86197690 1.08517430 11.20576753
3.05560073 1.15968687 7.94390575
0.57115682 1.52751286 9.40350524
4.22354812 1.64752970 1.69660276
1.91951978 1.17439500 18.22768244
1.83191718 1.20557467 3.17106654
2.34332789 3.53968739 1.68204970
4.68388935 4.01170414 3.19844765
4.66762990 3.94044825 18.22946313
3.09604584 2.57450013 5.34774529
0.61891116 1.51508895 6.04838572
1.31717897 1.51337311 5.34210320
3.95182244 2.14990316 5.69552620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 7487
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 7487
k-point 4 : 0.4000 0.0000 0.0000 plane waves: 7508
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 7508
k-point 6 : 0.2000 0.2000 0.0000 plane waves: 7473
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 7473
k-point 8 : 0.4000 0.2000 0.0000 plane waves: 7529
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 7529
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 7529
k-point 11 : 0.2000 0.4000 0.0000 plane waves: 7529
k-point 12 : 0.4000 0.4000 0.0000 plane waves: 7445
k-point 13 : -0.4000 0.4000 0.0000 plane waves: 7445
k-point 14 : 0.0000 0.0000 0.3333 plane waves: 7516
k-point 15 : 0.2000 0.0000 0.3333 plane waves: 7494
k-point 16 : 0.0000 0.2000 0.3333 plane waves: 7494
k-point 17 : -0.2000 0.0000 0.3333 plane waves: 7494
k-point 18 : 0.0000-0.2000 0.3333 plane waves: 7494
k-point 19 : 0.4000 0.0000 0.3333 plane waves: 7515
k-point 20 : 0.0000 0.4000 0.3333 plane waves: 7515
k-point 21 : -0.4000 0.0000 0.3333 plane waves: 7515
k-point 22 : 0.0000-0.4000 0.3333 plane waves: 7515
k-point 23 : 0.2000 0.2000 0.3333 plane waves: 7481
k-point 24 : -0.2000 0.2000 0.3333 plane waves: 7481
k-point 25 : -0.2000-0.2000 0.3333 plane waves: 7481
k-point 26 : 0.2000-0.2000 0.3333 plane waves: 7481
k-point 27 : 0.4000 0.2000 0.3333 plane waves: 7496
k-point 28 : -0.2000 0.4000 0.3333 plane waves: 7496
k-point 29 : -0.4000-0.2000 0.3333 plane waves: 7496
k-point 30 : 0.2000-0.4000 0.3333 plane waves: 7496
k-point 31 : -0.4000 0.2000-0.3333 plane waves: 7496
k-point 32 : 0.2000 0.4000-0.3333 plane waves: 7496
k-point 33 : 0.4000-0.2000-0.3333 plane waves: 7496
k-point 34 : -0.2000-0.4000-0.3333 plane waves: 7496
k-point 35 : 0.4000 0.4000 0.3333 plane waves: 7473
k-point 36 : -0.4000 0.4000 0.3333 plane waves: 7473
k-point 37 : -0.4000-0.4000 0.3333 plane waves: 7473
k-point 38 : 0.4000-0.4000 0.3333 plane waves: 7473
maximum and minimum number of plane-waves per node : 7529 7445
maximum number of plane-waves: 7529
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 30
IXMIN= -8 IYMIN= -8 IZMIN= -30
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 126 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 296886. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3224. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 342. kBytes
wavefun : 240622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 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 1362
Maximum index for augmentation-charges 2741 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 8134
total energy-change (2. order) : 0.2540725E+04 (-0.6611688E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17552.36036977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.32840982
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00689408
eigenvalues EBANDS = 645.25897057
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2540.72549142 eV
energy without entropy = 2540.71859734 energy(sigma->0) = 2540.72319339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8824
total energy-change (2. order) :-0.2161165E+04 (-0.2082321E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17552.36036977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.32840982
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00579934
eigenvalues EBANDS = -1515.89353907
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.56028836 eV
energy without entropy = 379.56608770 energy(sigma->0) = 379.56222147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8648
total energy-change (2. order) :-0.4778804E+03 (-0.4666618E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17552.36036977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.32840982
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00411736
eigenvalues EBANDS = -1993.78381081
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.32006668 eV
energy without entropy = -98.32418404 energy(sigma->0) = -98.32143913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 8984
total energy-change (2. order) :-0.4227740E+02 (-0.4137974E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17552.36036977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.32840982
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01326939
eigenvalues EBANDS = -2036.07036317
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.59746701 eV
energy without entropy = -140.61073640 energy(sigma->0) = -140.60189014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9264
total energy-change (2. order) :-0.1704589E+01 (-0.1694654E+01)
number of electron 170.0000113 magnetization
augmentation part 56.8207674 magnetization
Broyden mixing:
rms(total) = 0.27453E+01 rms(broyden)= 0.27426E+01
rms(prec ) = 0.30643E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17552.36036977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.32840982
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01334277
eigenvalues EBANDS = -2037.77502600
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.30205646 eV
energy without entropy = -142.31539923 energy(sigma->0) = -142.30650405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12472
total energy-change (2. order) : 0.1872383E+02 (-0.1083395E+02)
number of electron 170.0000124 magnetization
augmentation part 54.0906994 magnetization
Broyden mixing:
rms(total) = 0.14436E+01 rms(broyden)= 0.14394E+01
rms(prec ) = 0.17071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17734.02698468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82355057
PAW double counting = 16433.74370030 -16666.62494729
entropy T*S EENTRO = -0.01703987
eigenvalues EBANDS = -1866.55348718
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.57822164 eV
energy without entropy = -123.56118177 energy(sigma->0) = -123.57254168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 12256
total energy-change (2. order) :-0.9235429E+00 (-0.5051665E+01)
number of electron 170.0000101 magnetization
augmentation part 54.0684662 magnetization
Broyden mixing:
rms(total) = 0.12793E+01 rms(broyden)= 0.12760E+01
rms(prec ) = 0.15213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
0.8675 0.4563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17727.64810963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.68577323
PAW double counting = 17626.78414403 -17862.30430633
entropy T*S EENTRO = 0.00245533
eigenvalues EBANDS = -1871.09870765
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50176451 eV
energy without entropy = -124.50421984 energy(sigma->0) = -124.50258295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) : 0.2538137E+01 (-0.1533012E+01)
number of electron 170.0000094 magnetization
augmentation part 54.1446443 magnetization
Broyden mixing:
rms(total) = 0.88247E+00 rms(broyden)= 0.87994E+00
rms(prec ) = 0.10421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
0.8615 0.4969 0.4969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17722.26669795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40344957
PAW double counting = 18223.76608647 -18461.54344035
entropy T*S EENTRO = -0.03593611
eigenvalues EBANDS = -1871.36407550
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.96362734 eV
energy without entropy = -121.92769123 energy(sigma->0) = -121.95164864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) : 0.5177005E+00 (-0.7180700E+00)
number of electron 170.0000110 magnetization
augmentation part 54.1534526 magnetization
Broyden mixing:
rms(total) = 0.57499E+00 rms(broyden)= 0.57304E+00
rms(prec ) = 0.65431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
1.4088 1.1820 0.3541 0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17732.68262635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.27180893
PAW double counting = 18532.97610174 -18771.90501226
entropy T*S EENTRO = -0.02546422
eigenvalues EBANDS = -1859.15772120
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.44592685 eV
energy without entropy = -121.42046263 energy(sigma->0) = -121.43743878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 9528
total energy-change (2. order) :-0.2503825E+00 (-0.4263325E+00)
number of electron 170.0000120 magnetization
augmentation part 54.1711722 magnetization
Broyden mixing:
rms(total) = 0.75344E+00 rms(broyden)= 0.75160E+00
rms(prec ) = 0.89574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7755
1.8291 1.0509 0.3596 0.3596 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17731.29777780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.02566352
PAW double counting = 19393.17766179 -19635.62462690
entropy T*S EENTRO = -0.06420473
eigenvalues EBANDS = -1856.99001179
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.69630938 eV
energy without entropy = -121.63210465 energy(sigma->0) = -121.67490780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) : 0.4207107E+00 (-0.5102612E+00)
number of electron 170.0000105 magnetization
augmentation part 54.1616416 magnetization
Broyden mixing:
rms(total) = 0.45489E+00 rms(broyden)= 0.45224E+00
rms(prec ) = 0.62973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
1.9359 0.9484 0.6110 0.3322 0.3322 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17731.85611392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.07950229
PAW double counting = 19643.50918475 -19886.97186645
entropy T*S EENTRO = 0.00665129
eigenvalues EBANDS = -1855.11994317
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.27559869 eV
energy without entropy = -121.28224998 energy(sigma->0) = -121.27781579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 12432
total energy-change (2. order) :-0.2284551E+00 (-0.6642739E+00)
number of electron 170.0000113 magnetization
augmentation part 54.1531602 magnetization
Broyden mixing:
rms(total) = 0.61154E+00 rms(broyden)= 0.60866E+00
rms(prec ) = 0.90850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
2.1683 0.9511 0.5203 0.5203 0.2873 0.2873 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17733.96697403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.20611511
PAW double counting = 19720.64954134 -19964.29152858
entropy T*S EENTRO = -0.00728465
eigenvalues EBANDS = -1853.17090946
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.50405376 eV
energy without entropy = -121.49676911 energy(sigma->0) = -121.50162554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 12440
total energy-change (2. order) : 0.2891070E+00 (-0.3006705E+00)
number of electron 170.0000106 magnetization
augmentation part 54.1405371 magnetization
Broyden mixing:
rms(total) = 0.24540E+00 rms(broyden)= 0.24223E+00
rms(prec ) = 0.30396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
2.3031 0.8900 0.6665 0.4311 0.4311 0.2828 0.2828 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17738.44565934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.29613206
PAW double counting = 19855.04441436 -20099.25064866
entropy T*S EENTRO = -0.00233540
eigenvalues EBANDS = -1847.93383633
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.21494679 eV
energy without entropy = -121.21261138 energy(sigma->0) = -121.21416832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 11308
total energy-change (2. order) : 0.8472770E-02 (-0.5827355E-01)
number of electron 170.0000110 magnetization
augmentation part 54.1208139 magnetization
Broyden mixing:
rms(total) = 0.21664E+00 rms(broyden)= 0.21562E+00
rms(prec ) = 0.26464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
2.3352 0.9345 0.7453 0.7453 0.3290 0.3290 0.2499 0.1984 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17740.64966603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.36552573
PAW double counting = 19930.67088849 -20175.21283063
entropy T*S EENTRO = -0.00748152
eigenvalues EBANDS = -1845.44989658
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.20647402 eV
energy without entropy = -121.19899250 energy(sigma->0) = -121.20398018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.3633241E-01 (-0.8398045E-01)
number of electron 170.0000104 magnetization
augmentation part 54.1104098 magnetization
Broyden mixing:
rms(total) = 0.35424E+00 rms(broyden)= 0.35326E+00
rms(prec ) = 0.52865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6943
2.3222 1.0730 0.9103 0.9103 0.3861 0.3861 0.2720 0.2720 0.2455 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17740.77824977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40799943
PAW double counting = 19943.67855711 -20188.38778398
entropy T*S EENTRO = 0.00692321
eigenvalues EBANDS = -1845.24723894
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.24280643 eV
energy without entropy = -121.24972964 energy(sigma->0) = -121.24511417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) : 0.5602627E-01 (-0.4103430E-01)
number of electron 170.0000105 magnetization
augmentation part 54.0999919 magnetization
Broyden mixing:
rms(total) = 0.21601E+00 rms(broyden)= 0.21515E+00
rms(prec ) = 0.28261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
2.3197 1.5163 0.9048 0.9048 0.4646 0.3441 0.3441 0.2533 0.2533 0.2700
0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17743.08192289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.46294404
PAW double counting = 19937.85431766 -20182.69332492
entropy T*S EENTRO = 0.00093466
eigenvalues EBANDS = -1842.80671522
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.18678016 eV
energy without entropy = -121.18771481 energy(sigma->0) = -121.18709171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) : 0.1346669E-01 (-0.1354858E-01)
number of electron 170.0000108 magnetization
augmentation part 54.1026430 magnetization
Broyden mixing:
rms(total) = 0.78882E-01 rms(broyden)= 0.77313E-01
rms(prec ) = 0.10453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6943
2.3150 1.8433 0.8076 0.7491 0.7491 0.3497 0.3497 0.2479 0.2479 0.2499
0.2499 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17744.45254317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45842696
PAW double counting = 19937.02345052 -20182.01929661
entropy T*S EENTRO = -0.00794990
eigenvalues EBANDS = -1841.25238777
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17331347 eV
energy without entropy = -121.16536356 energy(sigma->0) = -121.17066350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.1609223E-01 (-0.3680935E-02)
number of electron 170.0000110 magnetization
augmentation part 54.1028366 magnetization
Broyden mixing:
rms(total) = 0.17644E+00 rms(broyden)= 0.17608E+00
rms(prec ) = 0.26265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.2011 2.2011 0.7704 0.7704 0.7728 0.4991 0.3944 0.3944 0.2619 0.2619
0.2571 0.2571 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17745.31351512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.46461660
PAW double counting = 19934.42510283 -20179.49508386
entropy T*S EENTRO = -0.00750470
eigenvalues EBANDS = -1840.34000797
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.18940570 eV
energy without entropy = -121.18190100 energy(sigma->0) = -121.18690413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) : 0.1487800E-01 (-0.3533714E-02)
number of electron 170.0000107 magnetization
augmentation part 54.1044316 magnetization
Broyden mixing:
rms(total) = 0.54494E-01 rms(broyden)= 0.54058E-01
rms(prec ) = 0.70454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.3088 2.3088 0.8167 0.8167 0.7081 0.6828 0.6828 0.3577 0.3577 0.2585
0.2585 0.2632 0.2632 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17746.11255946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45946625
PAW double counting = 19930.95397150 -20176.10396032
entropy T*S EENTRO = -0.00724053
eigenvalues EBANDS = -1839.44119166
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17452770 eV
energy without entropy = -121.16728716 energy(sigma->0) = -121.17211419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.1750207E-02 (-0.9488408E-03)
number of electron 170.0000107 magnetization
augmentation part 54.1060792 magnetization
Broyden mixing:
rms(total) = 0.49203E-01 rms(broyden)= 0.48841E-01
rms(prec ) = 0.63268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
2.3776 2.3776 0.9613 0.9613 0.9907 0.6664 0.5573 0.5573 0.3621 0.3621
0.2590 0.2590 0.2591 0.2591 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17747.27539264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45868198
PAW double counting = 19926.81531431 -20172.00319887
entropy T*S EENTRO = -0.00487723
eigenvalues EBANDS = -1838.24379197
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17627791 eV
energy without entropy = -121.17140067 energy(sigma->0) = -121.17465216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 8896
total energy-change (2. order) : 0.3554541E-03 (-0.3626242E-03)
number of electron 170.0000107 magnetization
augmentation part 54.1062449 magnetization
Broyden mixing:
rms(total) = 0.15069E-01 rms(broyden)= 0.14926E-01
rms(prec ) = 0.19867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
2.3961 2.3961 1.0423 0.9594 0.9594 0.8466 0.5979 0.5979 0.4803 0.3651
0.3651 0.2590 0.2590 0.2603 0.2603 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17748.29658932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.46500259
PAW double counting = 19924.80319338 -20170.00269087
entropy T*S EENTRO = -0.00630327
eigenvalues EBANDS = -1837.21552149
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17592245 eV
energy without entropy = -121.16961918 energy(sigma->0) = -121.17382136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 9264
total energy-change (2. order) :-0.3906231E-03 (-0.4130051E-04)
number of electron 170.0000107 magnetization
augmentation part 54.1063753 magnetization
Broyden mixing:
rms(total) = 0.89111E-02 rms(broyden)= 0.88845E-02
rms(prec ) = 0.11462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
2.6861 2.4164 1.5403 1.0156 1.0156 0.7681 0.7681 0.5583 0.5583 0.4908
0.3629 0.3629 0.2590 0.2590 0.2600 0.2600 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17749.00626010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.46967926
PAW double counting = 19923.73348797 -20168.92887681
entropy T*S EENTRO = -0.00612936
eigenvalues EBANDS = -1836.51520056
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17631307 eV
energy without entropy = -121.17018371 energy(sigma->0) = -121.17426995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 7758
total energy-change (2. order) :-0.4840223E-03 (-0.4584290E-04)
number of electron 170.0000107 magnetization
augmentation part 54.1061685 magnetization
Broyden mixing:
rms(total) = 0.14133E-01 rms(broyden)= 0.14114E-01
rms(prec ) = 0.21470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
2.7491 2.4065 2.0014 0.9925 0.9304 0.8573 0.8573 0.6560 0.5725 0.5725
0.4347 0.3632 0.3632 0.2590 0.2590 0.2601 0.2601 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17750.28306825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.47847461
PAW double counting = 19922.00764072 -20167.19743706
entropy T*S EENTRO = -0.00635741
eigenvalues EBANDS = -1835.25303623
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17679710 eV
energy without entropy = -121.17043969 energy(sigma->0) = -121.17467796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 7754
total energy-change (2. order) :-0.1219079E-03 (-0.2808386E-04)
number of electron 170.0000107 magnetization
augmentation part 54.1063599 magnetization
Broyden mixing:
rms(total) = 0.80562E-02 rms(broyden)= 0.80304E-02
rms(prec ) = 0.11388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
3.3879 2.3780 2.0243 1.2479 0.9506 0.9506 0.7429 0.7429 0.7247 0.5956
0.5956 0.4277 0.3634 0.3634 0.2590 0.2590 0.2601 0.2601 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17750.98556665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.48200308
PAW double counting = 19921.63119401 -20166.80689625
entropy T*S EENTRO = -0.00633659
eigenvalues EBANDS = -1834.56830312
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17691900 eV
energy without entropy = -121.17058241 energy(sigma->0) = -121.17480681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 7372
total energy-change (2. order) :-0.1525123E-03 (-0.1308645E-04)
number of electron 170.0000107 magnetization
augmentation part 54.1066518 magnetization
Broyden mixing:
rms(total) = 0.43091E-02 rms(broyden)= 0.42775E-02
rms(prec ) = 0.50286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9541
3.9800 2.4392 2.4392 1.5101 1.2390 0.9362 0.8281 0.8281 0.6674 0.6674
0.5928 0.5928 0.4273 0.3633 0.3633 0.2590 0.2590 0.2601 0.2601 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17751.68944916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.48583785
PAW double counting = 19921.29796783 -20166.46363036
entropy T*S EENTRO = -0.00643511
eigenvalues EBANDS = -1833.87834909
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17707152 eV
energy without entropy = -121.17063640 energy(sigma->0) = -121.17492648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 6560
total energy-change (2. order) :-0.6426613E-04 (-0.4096862E-05)
number of electron 170.0000107 magnetization
augmentation part 54.1066450 magnetization
Broyden mixing:
rms(total) = 0.23740E-02 rms(broyden)= 0.23652E-02
rms(prec ) = 0.27891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
4.9877 2.4595 2.4595 1.8329 1.3182 0.8333 0.8333 0.8248 0.8248 0.6555
0.6555 0.5949 0.5949 0.4252 0.3633 0.3633 0.2590 0.2590 0.2601 0.2601
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17752.06866100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.48861914
PAW double counting = 19921.84970546 -20167.00343192
entropy T*S EENTRO = -0.00635662
eigenvalues EBANDS = -1833.51399737
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17713578 eV
energy without entropy = -121.17077917 energy(sigma->0) = -121.17501691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 5800
total energy-change (2. order) :-0.1678029E-04 (-0.2780801E-05)
number of electron 170.0000108 magnetization
augmentation part 54.1065657 magnetization
Broyden mixing:
rms(total) = 0.37062E-02 rms(broyden)= 0.36969E-02
rms(prec ) = 0.55482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
5.1759 2.5207 2.5207 1.6095 1.6095 0.9897 0.9277 0.9277 0.7775 0.7775
0.5869 0.5869 0.6139 0.6139 0.4265 0.3633 0.3633 0.2590 0.2590 0.2601
0.2601 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17752.20850211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.48991514
PAW double counting = 19921.92377451 -20167.07537402
entropy T*S EENTRO = -0.00637614
eigenvalues EBANDS = -1833.37757648
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17715256 eV
energy without entropy = -121.17077643 energy(sigma->0) = -121.17502718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 5138
total energy-change (2. order) : 0.3627112E-05 (-0.1355203E-05)
number of electron 170.0000108 magnetization
augmentation part 54.1065657 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1193.23648943
-Hartree energ DENC = -17752.23931771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.48996800
PAW double counting = 19922.06730468 -20167.21877582
entropy T*S EENTRO = -0.00633451
eigenvalues EBANDS = -1833.34698009
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.17714894 eV
energy without entropy = -121.17081443 energy(sigma->0) = -121.17503743
--------------------------------------------------------------------------------------------------------
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)
1-105.3464 2-105.7219 3-105.2110 4-105.1488 5-105.6766
6-105.2928 7 -74.2009 8 -73.4462 9 -73.5020 10 -73.4375
11 -73.3373 12 -74.0677 13 -74.0152 14 -73.4459 15 -73.2327
16 -74.0599 17 -73.2200 18 -73.4379 19 -73.4567 20 -73.7044
21 -37.1827 22 -36.4303
E-fermi : 0.2133 XC(G=0): -7.7122 alpha+bet : -7.9360
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7952 2.00000
2 -20.7452 2.00000
3 -20.6772 2.00000
4 -20.6301 2.00000
5 -20.3159 2.00000
6 -20.2853 2.00000
7 -20.2482 2.00000
8 -20.2143 2.00000
9 -20.2048 2.00000
10 -20.1000 2.00000
11 -20.0389 2.00000
12 -20.0303 2.00000
13 -20.0193 2.00000
14 -19.9810 2.00000
15 -19.9703 2.00000
16 -19.9393 2.00000
17 -19.9368 2.00000
18 -19.9306 2.00000
19 -19.8617 2.00000
20 -19.8499 2.00000
21 -19.7615 2.00000
22 -19.7036 2.00000
23 -19.6350 2.00000
24 -19.6025 2.00000
25 -19.5924 2.00000
26 -19.5701 2.00000
27 -19.5419 2.00000
28 -19.5262 2.00000
29 -19.5155 2.00000
30 -19.5112 2.00000
31 -17.9644 2.00000
32 -17.8423 2.00000
33 -17.5521 2.00000
34 -16.6415 2.00000
35 -16.3128 2.00000
36 -16.3104 2.00000
37 -15.8566 2.00000
38 -15.7932 2.00000
39 -15.7220 2.00000
40 -15.6291 2.00000
41 -15.2636 2.00000
42 -15.2447 2.00000
43 -14.8278 2.00000
44 -14.7423 2.00000
45 -7.5683 2.00000
46 -7.4862 2.00000
47 -6.0794 2.00000
48 -5.9153 2.00000
49 -5.3857 2.00000
50 -4.2563 2.00000
51 -3.5387 2.00000
52 -3.3345 2.00000
53 -3.2993 2.00000
54 -3.2801 2.00000
55 -3.1952 2.00000
56 -3.0482 2.00000
57 -2.9388 2.00000
58 -2.9222 2.00000
59 -2.8767 2.00000
60 -2.4498 2.00000
61 -2.2962 2.00000
62 -2.2620 2.00000
63 -2.1488 2.00000
64 -2.0173 2.00000
65 -1.9926 2.00000
66 -1.9558 2.00000
67 -1.6347 2.00000
68 -1.5373 2.00000
69 -1.2911 2.00000
70 -0.9527 2.00000
71 -0.8286 2.00000
72 -0.7238 2.00000
73 -0.6493 2.00000
74 -0.5553 2.00000
75 -0.5056 2.00000
76 -0.4468 2.00003
77 -0.3370 2.00070
78 -0.2396 2.00621
79 -0.1774 2.01855
80 -0.1687 2.02117
81 -0.0058 2.06478
82 0.0353 2.01909
83 0.0670 1.94062
84 0.0949 1.83265
85 0.1314 1.63232
86 0.2618 0.60235
87 1.1795 -0.00000
88 1.3816 -0.00000
89 3.1622 -0.00000
90 3.9305 -0.00000
91 5.1978 -0.00000
92 5.4670 -0.00000
93 5.8240 0.00000
94 6.0749 0.00000
95 6.3773 0.00000
96 7.0457 0.00000
97 7.5906 0.00000
98 7.9379 0.00000
99 8.0152 0.00000
100 8.0759 0.00000
101 8.3021 0.00000
102 8.6847 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -20.8106 2.00000
2 -20.7560 2.00000
3 -20.6823 2.00000
4 -20.6399 2.00000
5 -20.3270 2.00000
6 -20.2944 2.00000
7 -20.2458 2.00000
8 -20.2103 2.00000
9 -20.2023 2.00000
10 -20.0945 2.00000
11 -20.0378 2.00000
12 -20.0301 2.00000
13 -20.0173 2.00000
14 -19.9993 2.00000
15 -19.9941 2.00000
16 -19.9687 2.00000
17 -19.8823 2.00000
18 -19.8778 2.00000
19 -19.8583 2.00000
20 -19.7915 2.00000
21 -19.7601 2.00000
22 -19.7019 2.00000
23 -19.6408 2.00000
24 -19.6026 2.00000
25 -19.5921 2.00000
26 -19.5697 2.00000
27 -19.5437 2.00000
28 -19.5277 2.00000
29 -19.5139 2.00000
30 -19.5121 2.00000
31 -17.9103 2.00000
32 -17.8150 2.00000
33 -17.5038 2.00000
34 -16.7086 2.00000
35 -16.3804 2.00000
36 -16.3536 2.00000
37 -15.8998 2.00000
38 -15.8248 2.00000
39 -15.7544 2.00000
40 -15.7194 2.00000
41 -15.1846 2.00000
42 -15.1222 2.00000
43 -14.8686 2.00000
44 -14.7585 2.00000
45 -7.2895 2.00000
46 -7.2099 2.00000
47 -6.0534 2.00000
48 -5.9182 2.00000
49 -5.2608 2.00000
50 -4.4589 2.00000
51 -4.0999 2.00000
52 -4.0595 2.00000
53 -3.6178 2.00000
54 -3.5700 2.00000
55 -3.5452 2.00000
56 -3.1060 2.00000
57 -2.8832 2.00000
58 -2.8195 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-20.514 0.048 0.111 0.046 -0.000 5.105 -0.023 -0.052
0.048 -20.510 0.024 -0.069 -0.044 -0.023 5.103 -0.011
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0.046 -0.069 0.025 -20.508 0.041 -0.022 0.034 -0.012
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total augmentation occupancy for first ion, spin component: 1
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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 333.57169 333.57169 333.57169
Ewald 9230.79133 8678.33758-16715.91199 78.25547 22.82055 37.36007
Hartree 14318.27986 13954.17492-10520.08935 67.66130 2.39172 21.50995
E(xc) -851.57142 -852.45003 -851.92990 -0.02280 0.06478 0.04258
Local -26650.02464-25760.11091 24137.99667 -155.72972 -24.99519 -60.71416
n-local 14.50326 14.95973 11.00988 1.38969 2.76350 4.09680
augment 1192.20885 1193.83959 1193.88111 0.58865 -0.27159 -0.67921
Kinetic 2402.69417 2427.07827 2402.07773 8.89978 -4.07568 0.24026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5469068 -10.5991516 -9.3941570 1.0423604 -1.3019038 1.8562873
in kB -37.0973243 -41.1861321 -36.5037699 4.0503989 -5.0589313 7.2131521
external PRESSURE = -38.2624088 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 412.32
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 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.476E+02 -.764E+02 -.248E+02 0.456E+02 0.733E+02 0.249E+02 0.216E+01 0.318E+01 0.205E+00 -.284E-01 0.230E-01 -.838E-01
-.182E+02 -.226E+02 -.221E+04 0.179E+02 0.218E+02 0.220E+04 0.335E+00 0.788E+00 0.537E+01 -.471E-02 0.345E-02 0.575E-01
0.242E+02 0.383E+02 -.125E+04 -.242E+02 -.374E+02 0.124E+04 0.416E-01 -.897E+00 0.319E+01 0.174E-01 -.183E-01 0.335E-01
0.328E+01 0.477E+01 0.121E+04 -.339E+01 -.467E+01 -.120E+04 0.361E-01 -.104E+00 -.433E+01 -.112E-02 -.108E-02 0.181E-01
0.310E+01 0.499E+00 0.219E+04 -.290E+01 -.662E+00 -.219E+04 -.218E+00 0.206E+00 -.540E+01 0.576E-03 0.682E-03 0.449E-01
-.107E+02 -.230E+02 0.684E+02 0.110E+02 0.229E+02 -.675E+02 -.305E+00 0.101E+00 -.813E+00 0.182E-02 0.226E-02 -.738E-01
-.448E+02 -.477E+02 -.402E+03 0.442E+02 0.472E+02 0.392E+03 0.671E+00 0.443E+00 0.962E+01 -.312E-02 0.258E-02 0.598E-02
0.431E+02 -.730E+02 0.908E+01 -.467E+02 0.850E+02 -.186E+02 0.360E+01 -.120E+02 0.964E+01 0.340E-02 -.358E-02 -.270E-01
0.654E+02 -.583E+02 -.102E+04 -.774E+02 0.694E+02 0.104E+04 0.121E+02 -.111E+02 -.176E+02 0.282E-03 -.214E-04 0.271E-01
-.604E+02 0.684E+02 -.102E+04 0.712E+02 -.811E+02 0.103E+04 -.108E+02 0.127E+02 -.169E+02 0.901E-04 -.658E-03 0.296E-01
-.607E+02 0.598E+02 -.374E+01 0.728E+02 -.632E+02 -.758E+01 -.120E+02 0.345E+01 0.113E+02 0.126E-02 0.878E-03 -.269E-01
0.421E+02 0.395E+02 -.498E+03 -.442E+02 -.406E+02 0.496E+03 0.208E+01 0.107E+01 0.234E+01 0.138E-02 0.744E-03 0.768E-02
-.451E+02 0.455E+02 0.447E+03 0.463E+02 -.461E+02 -.442E+03 -.121E+01 0.608E+00 -.490E+01 0.107E-02 -.392E-03 0.215E-02
0.660E+02 0.689E+02 0.100E+04 -.776E+02 -.817E+02 -.102E+04 0.116E+02 0.129E+02 0.163E+02 -.275E-03 -.306E-03 0.201E-01
0.562E+02 0.717E+02 -.254E+01 -.641E+02 -.788E+02 0.137E+02 0.791E+01 0.707E+01 -.111E+02 -.125E-02 -.187E-02 -.267E-01
0.435E+02 -.500E+02 0.456E+03 -.440E+02 0.514E+02 -.453E+03 0.392E+00 -.141E+01 -.358E+01 -.643E-03 0.598E-03 0.236E-02
-.614E+02 -.681E+02 -.333E+02 0.699E+02 0.770E+02 0.459E+02 -.835E+01 -.888E+01 -.127E+02 0.111E-02 0.112E-02 -.272E-01
-.688E+02 -.662E+02 0.100E+04 0.812E+02 0.779E+02 -.102E+04 -.125E+02 -.117E+02 0.164E+02 0.103E-03 0.194E-03 0.204E-01
0.305E+02 -.700E+02 -.101E+03 -.553E+02 0.833E+02 0.111E+03 0.246E+02 -.132E+02 -.953E+01 0.526E-03 0.156E-02 -.601E-01
0.794E+02 0.120E+03 0.152E+03 -.109E+03 -.133E+03 -.145E+03 0.298E+02 0.135E+02 -.776E+01 0.120E-02 0.141E-02 -.587E-01
-.388E+02 0.173E+02 0.588E+02 0.439E+02 -.175E+02 -.642E+02 -.535E+01 0.142E+00 0.559E+01 0.643E-04 0.121E-03 -.103E-01
-.393E+02 0.211E+02 -.184E+02 0.449E+02 -.239E+02 0.209E+02 -.548E+01 0.277E+01 -.248E+01 -.440E-03 0.108E-02 -.106E-01
-----------------------------------------------------------------------------------------------
-.391E+02 0.468E+00 0.174E+02 -.426E-13 0.782E-13 0.391E-13 0.391E+02 -.485E+00 -.172E+02 -.964E-02 0.134E-01 -.136E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.42959 2.29730 7.67113 0.110960 0.092062 0.183872
1.54509 2.51584 10.86814 0.027190 -0.034258 -0.013111
3.89041 0.09955 9.52575 0.067171 -0.083846 0.023237
0.90144 0.21073 1.57528 -0.070407 -0.003495 -0.076930
3.27769 2.57143 0.16371 -0.017827 0.043548 -0.014864
3.26380 2.60934 3.34108 -0.002341 -0.019225 0.012914
2.46638 3.41133 9.28751 0.025736 -0.019455 -0.001888
0.27236 3.94090 7.93217 -0.022311 0.035470 0.078479
0.12642 3.84832 11.20155 0.025550 -0.050309 0.023624
2.86198 1.08517 11.20577 0.022043 0.029114 0.009116
3.05560 1.15969 7.94391 0.038640 -0.004434 -0.096803
0.57116 1.52751 9.40351 0.035487 -0.060792 -0.003691
4.22355 1.64753 1.69660 -0.015453 -0.016977 0.117347
1.91952 1.17440 18.22768 -0.019089 0.066521 0.012634
1.83192 1.20557 3.17107 0.001912 -0.019368 0.060076
2.34333 3.53969 1.68205 -0.066485 0.024601 0.131713
4.68389 4.01170 3.19845 0.081680 0.009538 -0.063479
4.66763 3.94045 18.22946 -0.020768 0.001467 -0.003193
3.09605 2.57450 5.34775 -0.213545 0.117888 -0.081938
0.61891 1.51509 6.04839 0.136384 -0.030633 -0.397412
1.31718 1.51337 5.34210 -0.195173 -0.091762 0.140795
3.95182 2.14990 5.69553 0.070646 0.014344 -0.040496
-----------------------------------------------------------------------------------
total drift: -0.016078 -0.003141 0.015547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.1771489362 eV
energy without entropy= -121.1708144292 energy(sigma->0) = -121.17503743
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.5 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.817 0.858 10.153 11.828
2 0.880 0.901 10.117 11.898
3 0.774 0.833 10.171 11.778
4 0.775 0.831 10.168 11.774
5 0.882 0.899 10.116 11.897
6 0.826 0.861 10.155 11.842
7 1.272 2.822 0.003 4.098
8 1.282 2.742 0.003 4.026
9 1.279 2.751 0.003 4.034
10 1.279 2.748 0.003 4.031
11 1.277 2.771 0.003 4.051
12 1.261 2.872 0.004 4.136
13 1.263 2.855 0.003 4.122
14 1.281 2.743 0.003 4.027
15 1.275 2.771 0.003 4.049
16 1.263 2.859 0.003 4.125
17 1.277 2.764 0.003 4.044
18 1.281 2.743 0.003 4.027
19 1.260 2.857 0.007 4.124
20 1.260 2.878 0.009 4.147
21 0.145 0.006 0.000 0.151
22 0.136 0.006 0.000 0.142
--------------------------------------------------
tot 23.04 44.37 60.94 128.35
total amount of memory used by VASP MPI-rank0 296886. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3224. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 342. kBytes
wavefun : 240622. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1246.460
User time (sec): 1053.571
System time (sec): 192.889
Elapsed time (sec): 1247.517
Maximum memory used (kb): 914844.
Average memory used (kb): N/A
Minor page faults: 432817
Major page faults: 0
Voluntary context switches: 51805