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 16:31:48
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 0.269 0.501 0.433- 20 1.96 8 2.02 11 2.03 12 2.05 7 2.19 2 3.17
2 0.307 0.540 0.605- 9 1.97 10 1.97 12 2.02 7 2.04 1 3.17
3 0.797 0.031 0.529- 12 2.01 7 2.03 11 2.10 8 2.10 10 2.20 9 2.20
4 0.193 0.024 0.074- 13 2.02 16 2.02 15 2.09 17 2.09 18 2.19 14 2.21
5 0.689 0.531 0.998- 14 1.97 18 1.97 13 2.02 16 2.04 6 3.17
6 0.715 0.511 0.171- 19 1.96 17 2.02 15 2.04 13 2.08 16 2.16 5 3.17
7 0.496 0.731 0.518- 3 2.03 2 2.04 1 2.19
8 0.031 0.852 0.444- 1 2.02 3 2.10
9 0.004 0.817 0.622- 2 1.97 3 2.20
10 0.585 0.237 0.621- 2 1.97 3 2.20
11 0.625 0.265 0.443- 1 2.03 3 2.10
12 0.099 0.330 0.525- 3 2.01 2 2.02 1 2.05
13 0.893 0.326 0.079- 4 2.02 5 2.02 6 2.08
14 0.407 0.233 0.981- 5 1.97 4 2.21
15 0.370 0.260 0.158- 6 2.04 4 2.09
16 0.499 0.729 0.084- 4 2.02 5 2.04 6 2.16
17 0.976 0.846 0.162- 6 2.02 4 2.09
18 0.989 0.812 0.981- 5 1.97 4 2.19
19 0.687 0.456 0.276- 22 1.02 6 1.96
20 0.176 0.403 0.332- 21 1.01 1 1.96
21 0.359 0.382 0.304- 20 1.01
22 0.880 0.433 0.300- 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)
0.268950210 0.500680610 0.432813840
0.306761810 0.539938670 0.604666230
0.797046810 0.030812210 0.529470950
0.192815780 0.023548910 0.073666300
0.688574680 0.531033320 0.998480980
0.715493320 0.511209710 0.170779370
0.495536550 0.730561590 0.517891910
0.030580100 0.852404430 0.443565850
0.003689670 0.817458530 0.621752720
0.585294340 0.237213650 0.621470740
0.624606430 0.265172020 0.443098720
0.099227840 0.329667580 0.525467580
0.893206670 0.325652160 0.079229380
0.406658780 0.232615380 0.981306380
0.369656340 0.260385780 0.158137870
0.499403160 0.728625510 0.084026430
0.976087130 0.845708560 0.161827550
0.988813360 0.812407270 0.981417380
0.686631110 0.455608440 0.276192710
0.175505170 0.402598690 0.331749660
0.358908060 0.382175000 0.304299810
0.879983040 0.432898200 0.299663570
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)
0.26895021 0.50068061 0.43281384
0.30676181 0.53993867 0.60466623
0.79704681 0.03081221 0.52947095
0.19281578 0.02354891 0.07366630
0.68857468 0.53103332 0.99848098
0.71549332 0.51120971 0.17077937
0.49553655 0.73056159 0.51789191
0.03058010 0.85240443 0.44356585
0.00368967 0.81745853 0.62175272
0.58529434 0.23721365 0.62147074
0.62460643 0.26517202 0.44309872
0.09922784 0.32966758 0.52546758
0.89320667 0.32565216 0.07922938
0.40665878 0.23261538 0.98130638
0.36965634 0.26038578 0.15813787
0.49940316 0.72862551 0.08402643
0.97608713 0.84570856 0.16182755
0.98881336 0.81240727 0.98141738
0.68663111 0.45560844 0.27619271
0.17550517 0.40259869 0.33174966
0.35890806 0.38217500 0.30429981
0.87998304 0.43289820 0.29966357
position of ions in cartesian coordinates (Angst):
1.27408976 2.37185923 7.95198481
1.45321352 2.55783526 11.10938752
3.77582594 0.14596576 9.72784269
0.91342041 0.11155754 1.35345325
3.26196417 2.51564822 18.34485141
3.38948504 2.42173842 3.13768838
2.34749043 3.46086750 9.51510377
0.14486619 4.03806993 8.14952891
0.01747896 3.87252177 11.42331350
2.77269732 1.12374511 11.41813275
2.95892930 1.25619146 8.14094644
0.47006907 1.56172434 9.65428974
4.23136116 1.54270221 1.45566238
1.92645244 1.10196186 18.02930661
1.75116189 1.23351774 2.90542913
2.36580761 3.45169577 1.54379743
4.62398828 4.00634979 2.97321874
4.68427587 3.84859259 18.03134598
3.25275696 2.15834019 5.07442237
0.83141538 1.90721870 6.09515688
1.70024439 1.81046616 5.59082738
4.16871726 2.05075566 5.50564685
--------------------------------------------------------------------------------------------------------
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 296880. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3218. 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 1357
Maximum index for augmentation-charges 2731 (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 : 8042
total energy-change (2. order) : 0.2550691E+04 (-0.6606552E+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 = -1113.21599916
-Hartree energ DENC = -15243.54935486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.44117775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00114795
eigenvalues EBANDS = 652.75924720
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2550.69131617 eV
energy without entropy = 2550.69016822 energy(sigma->0) = 2550.69093352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8824
total energy-change (2. order) :-0.2170913E+04 (-0.2093814E+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 = -1113.21599916
-Hartree energ DENC = -15243.54935486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.44117775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00444264
eigenvalues EBANDS = -1518.14859048
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.77788790 eV
energy without entropy = 379.78233053 energy(sigma->0) = 379.77936877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8636
total energy-change (2. order) :-0.4779685E+03 (-0.4672936E+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 = -1113.21599916
-Hartree energ DENC = -15243.54935486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.44117775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00432088
eigenvalues EBANDS = -1996.12586405
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.19062216 eV
energy without entropy = -98.19494304 energy(sigma->0) = -98.19206245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) :-0.4253218E+02 (-0.4158840E+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 = -1113.21599916
-Hartree energ DENC = -15243.54935486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.44117775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01094412
eigenvalues EBANDS = -2038.64277616
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.72279927 eV
energy without entropy = -140.71185515 energy(sigma->0) = -140.71915123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9184
total energy-change (2. order) :-0.1699472E+01 (-0.1688796E+01)
number of electron 170.0000122 magnetization
augmentation part 56.8308147 magnetization
Broyden mixing:
rms(total) = 0.27177E+01 rms(broyden)= 0.27152E+01
rms(prec ) = 0.30233E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15243.54935486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.44117775
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01147496
eigenvalues EBANDS = -2040.34171683
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.42227078 eV
energy without entropy = -142.41079582 energy(sigma->0) = -142.41844579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12360
total energy-change (2. order) : 0.2087192E+02 (-0.7785458E+01)
number of electron 170.0000087 magnetization
augmentation part 54.1235671 magnetization
Broyden mixing:
rms(total) = 0.12826E+01 rms(broyden)= 0.12786E+01
rms(prec ) = 0.14801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15420.04625406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.97026155
PAW double counting = 16463.24072690 -16696.40119057
entropy T*S EENTRO = 0.00639557
eigenvalues EBANDS = -1871.94479019
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.55035287 eV
energy without entropy = -121.55674844 energy(sigma->0) = -121.55248473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 11968
total energy-change (2. order) :-0.4292440E+01 (-0.8337705E+01)
number of electron 170.0000112 magnetization
augmentation part 53.9632521 magnetization
Broyden mixing:
rms(total) = 0.14184E+01 rms(broyden)= 0.14142E+01
rms(prec ) = 0.17929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
0.8911 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15420.64124892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.85204082
PAW double counting = 17806.76767154 -18042.94699601
entropy T*S EENTRO = -0.00603977
eigenvalues EBANDS = -1872.49271803
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.84279243 eV
energy without entropy = -125.83675267 energy(sigma->0) = -125.84077918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) : 0.3563009E+01 (-0.2010918E+01)
number of electron 170.0000101 magnetization
augmentation part 54.1657154 magnetization
Broyden mixing:
rms(total) = 0.97454E+00 rms(broyden)= 0.97041E+00
rms(prec ) = 0.11426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5736
0.8350 0.5572 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15413.34560012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.55699995
PAW double counting = 18270.09615552 -18508.36962156
entropy T*S EENTRO = -0.01580616
eigenvalues EBANDS = -1873.82640933
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.27978377 eV
energy without entropy = -122.26397761 energy(sigma->0) = -122.27451505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) : 0.6115233E+00 (-0.9839445E+00)
number of electron 170.0000112 magnetization
augmentation part 54.1599372 magnetization
Broyden mixing:
rms(total) = 0.72696E+00 rms(broyden)= 0.72408E+00
rms(prec ) = 0.89527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
1.1133 1.1133 0.6029 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15420.78066942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.47558215
PAW double counting = 18530.57899172 -18769.85941349
entropy T*S EENTRO = 0.01333276
eigenvalues EBANDS = -1864.72058208
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.66826043 eV
energy without entropy = -121.68159319 energy(sigma->0) = -121.67270468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 12544
total energy-change (2. order) :-0.1493709E+01 (-0.2101627E+01)
number of electron 170.0000083 magnetization
augmentation part 54.1088848 magnetization
Broyden mixing:
rms(total) = 0.11408E+01 rms(broyden)= 0.11358E+01
rms(prec ) = 0.14336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
2.0757 1.0775 0.4507 0.4507 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15426.03406260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.49329506
PAW double counting = 19291.72253666 -19533.54988096
entropy T*S EENTRO = 0.00210584
eigenvalues EBANDS = -1858.42046095
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.16196903 eV
energy without entropy = -123.16407486 energy(sigma->0) = -123.16267097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) : 0.6595090E+00 (-0.1512136E+01)
number of electron 170.0000111 magnetization
augmentation part 54.1909271 magnetization
Broyden mixing:
rms(total) = 0.96787E+00 rms(broyden)= 0.96240E+00
rms(prec ) = 0.12292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7446
2.1228 1.0721 0.4744 0.4744 0.2118 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15424.85745509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.27422773
PAW double counting = 19881.34963549 -20126.25589505
entropy T*S EENTRO = 0.00165276
eigenvalues EBANDS = -1855.63912381
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.50246004 eV
energy without entropy = -122.50411280 energy(sigma->0) = -122.50301096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) : 0.6597988E+00 (-0.1754152E+00)
number of electron 170.0000106 magnetization
augmentation part 54.1942641 magnetization
Broyden mixing:
rms(total) = 0.69011E+00 rms(broyden)= 0.68844E+00
rms(prec ) = 0.96665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
2.1384 1.0686 0.4809 0.4809 0.2126 0.1291 0.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15423.77538789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.29633370
PAW double counting = 19926.52623432 -20171.69961632
entropy T*S EENTRO = -0.01383224
eigenvalues EBANDS = -1855.80089072
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.84266122 eV
energy without entropy = -121.82882898 energy(sigma->0) = -121.83805047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) : 0.2353914E+00 (-0.1056827E+00)
number of electron 170.0000106 magnetization
augmentation part 54.1943167 magnetization
Broyden mixing:
rms(total) = 0.74246E+00 rms(broyden)= 0.74167E+00
rms(prec ) = 0.97446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6657
2.1662 1.0518 0.5358 0.5358 0.3607 0.3607 0.2189 0.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15425.62517729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.31041466
PAW double counting = 19945.29947284 -20190.55681832
entropy T*S EENTRO = 0.01065071
eigenvalues EBANDS = -1853.67031034
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.60726981 eV
energy without entropy = -121.61792052 energy(sigma->0) = -121.61082005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 12384
total energy-change (2. order) : 0.2024026E+00 (-0.2772224E+00)
number of electron 170.0000112 magnetization
augmentation part 54.1739397 magnetization
Broyden mixing:
rms(total) = 0.41335E+00 rms(broyden)= 0.40617E+00
rms(prec ) = 0.53862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
2.2514 0.9747 0.5087 0.5087 0.4838 0.3050 0.3050 0.2072 0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15426.34504808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.38725233
PAW double counting = 19963.49493399 -20208.76311486
entropy T*S EENTRO = 0.00136577
eigenvalues EBANDS = -1852.80475428
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.40486719 eV
energy without entropy = -121.40623297 energy(sigma->0) = -121.40532245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.1855494E-01 (-0.5038566E-01)
number of electron 170.0000107 magnetization
augmentation part 54.1376747 magnetization
Broyden mixing:
rms(total) = 0.36976E+00 rms(broyden)= 0.36860E+00
rms(prec ) = 0.45611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
2.3180 0.9227 0.6460 0.4152 0.4152 0.3894 0.3894 0.2049 0.1851 0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15429.78646708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.55049600
PAW double counting = 20011.30655189 -20256.57606442
entropy T*S EENTRO = 0.00436242
eigenvalues EBANDS = -1849.50968900
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.38631226 eV
energy without entropy = -121.39067468 energy(sigma->0) = -121.38776640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 11960
total energy-change (2. order) : 0.4154838E-01 (-0.4038218E-01)
number of electron 170.0000107 magnetization
augmentation part 54.1280830 magnetization
Broyden mixing:
rms(total) = 0.25847E+00 rms(broyden)= 0.25684E+00
rms(prec ) = 0.29911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
2.2845 1.0467 0.7611 0.7611 0.4703 0.4703 0.3022 0.3022 0.2144 0.0941
0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15431.24313452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.60725249
PAW double counting = 20040.66329300 -20286.06074630
entropy T*S EENTRO = 0.00035615
eigenvalues EBANDS = -1847.93628262
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34476388 eV
energy without entropy = -121.34512003 energy(sigma->0) = -121.34488260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 9896
total energy-change (2. order) : 0.9749999E-02 (-0.1755387E-02)
number of electron 170.0000106 magnetization
augmentation part 54.1290687 magnetization
Broyden mixing:
rms(total) = 0.23814E+00 rms(broyden)= 0.23806E+00
rms(prec ) = 0.27794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
2.1621 1.5977 1.1108 1.1108 0.6283 0.4666 0.4666 0.3191 0.3191 0.2136
0.1417 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15431.69754861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.59472720
PAW double counting = 20029.47130360 -20275.01443547
entropy T*S EENTRO = 0.00202280
eigenvalues EBANDS = -1847.31558133
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.33501388 eV
energy without entropy = -121.33703668 energy(sigma->0) = -121.33568815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 14024
total energy-change (2. order) : 0.3710131E-01 (-0.1010333E-01)
number of electron 170.0000102 magnetization
augmentation part 54.1220661 magnetization
Broyden mixing:
rms(total) = 0.14258E+00 rms(broyden)= 0.14178E+00
rms(prec ) = 0.16935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7365
2.1376 2.1376 1.0806 1.0806 0.5627 0.5627 0.4641 0.4641 0.3178 0.3178
0.2136 0.1413 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15434.01462897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.62956772
PAW double counting = 20022.88904403 -20268.70061796
entropy T*S EENTRO = -0.00082051
eigenvalues EBANDS = -1844.72495480
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29791257 eV
energy without entropy = -121.29709205 energy(sigma->0) = -121.29763906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 8512
total energy-change (2. order) : 0.3093103E-02 (-0.4865925E-02)
number of electron 170.0000102 magnetization
augmentation part 54.1234941 magnetization
Broyden mixing:
rms(total) = 0.80259E-01 rms(broyden)= 0.79393E-01
rms(prec ) = 0.10073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7600
2.2962 1.4878 1.4878 1.0209 0.8131 0.8131 0.7076 0.4642 0.4642 0.3183
0.3183 0.2136 0.1414 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15435.39550326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.63737822
PAW double counting = 20015.62186301 -20261.46657878
entropy T*S EENTRO = 0.00272281
eigenvalues EBANDS = -1843.31919939
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29481946 eV
energy without entropy = -121.29754228 energy(sigma->0) = -121.29572707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) : 0.9748179E-03 (-0.3297912E-02)
number of electron 170.0000102 magnetization
augmentation part 54.1168879 magnetization
Broyden mixing:
rms(total) = 0.39467E-01 rms(broyden)= 0.39036E-01
rms(prec ) = 0.47302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8026
2.3720 1.8146 1.8146 0.9586 0.8401 0.8401 0.7424 0.6417 0.4641 0.4641
0.3184 0.3184 0.2136 0.1414 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15436.36070106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.67601218
PAW double counting = 20025.74833941 -20271.53562807
entropy T*S EENTRO = 0.00683382
eigenvalues EBANDS = -1842.45319887
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29384465 eV
energy without entropy = -121.30067847 energy(sigma->0) = -121.29612259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.6120405E-02 (-0.2277448E-02)
number of electron 170.0000101 magnetization
augmentation part 54.1149129 magnetization
Broyden mixing:
rms(total) = 0.10793E+00 rms(broyden)= 0.10752E+00
rms(prec ) = 0.16492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
2.3401 1.9195 1.9195 1.0997 0.8736 0.8736 0.6908 0.6908 0.4637 0.4637
0.5483 0.3184 0.3184 0.2136 0.1414 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15437.31690652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.69244911
PAW double counting = 20027.11831246 -20272.94746663
entropy T*S EENTRO = 0.00468628
eigenvalues EBANDS = -1841.47553769
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29996505 eV
energy without entropy = -121.30465133 energy(sigma->0) = -121.30152714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) : 0.6143355E-02 (-0.2779145E-02)
number of electron 170.0000102 magnetization
augmentation part 54.1156048 magnetization
Broyden mixing:
rms(total) = 0.37446E-01 rms(broyden)= 0.36648E-01
rms(prec ) = 0.46137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
2.5146 2.5146 1.2863 1.2863 0.8815 0.8815 0.7738 0.7738 0.4633 0.4633
0.5709 0.3184 0.3184 0.4755 0.2136 0.0940 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15437.86109748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.69341511
PAW double counting = 20024.31457277 -20270.17129299
entropy T*S EENTRO = 0.00458297
eigenvalues EBANDS = -1840.89850002
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29382170 eV
energy without entropy = -121.29840467 energy(sigma->0) = -121.29534935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 10032
total energy-change (2. order) :-0.6426634E-03 (-0.5876520E-03)
number of electron 170.0000101 magnetization
augmentation part 54.1142880 magnetization
Broyden mixing:
rms(total) = 0.21978E-01 rms(broyden)= 0.21779E-01
rms(prec ) = 0.28449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
2.5189 2.5189 1.5232 1.5232 0.7628 0.7628 0.8280 0.8280 0.7110 0.7110
0.4635 0.4635 0.3184 0.3184 0.3941 0.2136 0.1414 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15438.70370591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.70069646
PAW double counting = 20019.43101158 -20265.30734630
entropy T*S EENTRO = 0.00419001
eigenvalues EBANDS = -1840.04380814
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29446436 eV
energy without entropy = -121.29865437 energy(sigma->0) = -121.29586103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 9896
total energy-change (2. order) : 0.4902494E-04 (-0.1276584E-03)
number of electron 170.0000101 magnetization
augmentation part 54.1139780 magnetization
Broyden mixing:
rms(total) = 0.19204E-01 rms(broyden)= 0.19142E-01
rms(prec ) = 0.23274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8737
2.4835 2.4835 1.7822 1.7822 0.8168 0.8168 0.9198 0.9198 0.7349 0.7349
0.6829 0.4634 0.4634 0.3184 0.3184 0.4301 0.2136 0.1414 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15439.24741858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.70666984
PAW double counting = 20019.20751085 -20265.07392406
entropy T*S EENTRO = 0.00483864
eigenvalues EBANDS = -1839.51658996
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29441533 eV
energy without entropy = -121.29925398 energy(sigma->0) = -121.29602822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 9474
total energy-change (2. order) :-0.7507354E-04 (-0.1718150E-03)
number of electron 170.0000102 magnetization
augmentation part 54.1140750 magnetization
Broyden mixing:
rms(total) = 0.18181E-01 rms(broyden)= 0.18036E-01
rms(prec ) = 0.26631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8746
2.9368 2.2745 1.5989 1.5989 1.0375 0.9780 0.9780 0.8279 0.8279 0.6824
0.6536 0.6536 0.4634 0.4634 0.3184 0.3184 0.4309 0.2136 0.0940 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15439.99978692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.71247245
PAW double counting = 20018.58208878 -20264.43541007
entropy T*S EENTRO = 0.00583851
eigenvalues EBANDS = -1838.78419109
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29449041 eV
energy without entropy = -121.30032892 energy(sigma->0) = -121.29643658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 9336
total energy-change (2. order) :-0.5094592E-04 (-0.1231060E-03)
number of electron 170.0000101 magnetization
augmentation part 54.1137350 magnetization
Broyden mixing:
rms(total) = 0.11745E-01 rms(broyden)= 0.11595E-01
rms(prec ) = 0.18371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
2.8701 2.2595 1.6861 1.6861 1.1591 1.1591 1.1627 0.8291 0.8291 0.6987
0.6987 0.4634 0.4634 0.5787 0.5787 0.3184 0.3184 0.4326 0.2136 0.0940
0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15440.42817121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.71734732
PAW double counting = 20018.22974196 -20264.07842753
entropy T*S EENTRO = 0.00558722
eigenvalues EBANDS = -1838.36511704
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29454135 eV
energy without entropy = -121.30012857 energy(sigma->0) = -121.29640376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 7508
total energy-change (2. order) : 0.3125777E-04 (-0.2772512E-04)
number of electron 170.0000102 magnetization
augmentation part 54.1138405 magnetization
Broyden mixing:
rms(total) = 0.32447E-02 rms(broyden)= 0.31949E-02
rms(prec ) = 0.38540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
3.4892 2.4442 1.9760 1.6808 1.6808 1.0869 1.0869 0.8424 0.8424 0.7697
0.7697 0.4634 0.4634 0.6969 0.5802 0.5802 0.3184 0.3184 0.4320 0.2136
0.0940 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15440.64512133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.71771251
PAW double counting = 20018.04012587 -20263.88309250
entropy T*S EENTRO = 0.00580522
eigenvalues EBANDS = -1838.15443780
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29451010 eV
energy without entropy = -121.30031532 energy(sigma->0) = -121.29644517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 6820
total energy-change (2. order) :-0.8739433E-04 (-0.9522401E-05)
number of electron 170.0000102 magnetization
augmentation part 54.1139927 magnetization
Broyden mixing:
rms(total) = 0.50928E-02 rms(broyden)= 0.50706E-02
rms(prec ) = 0.75497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9931
4.3721 2.5684 1.8134 1.8134 1.3713 1.3713 1.0463 1.0463 0.8387 0.8387
0.4634 0.4634 0.7342 0.7342 0.6939 0.5779 0.5779 0.3184 0.3184 0.4316
0.2136 0.0940 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15441.15455751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.72032118
PAW double counting = 20017.02163548 -20262.85513081
entropy T*S EENTRO = 0.00586550
eigenvalues EBANDS = -1837.65722927
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29459749 eV
energy without entropy = -121.30046299 energy(sigma->0) = -121.29655266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.6899318E-06 (-0.6909338E-05)
number of electron 170.0000102 magnetization
augmentation part 54.1139927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1113.21599916
-Hartree energ DENC = -15441.28064125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.72013849
PAW double counting = 20016.64728457 -20262.48003317
entropy T*S EENTRO = 0.00576014
eigenvalues EBANDS = -1837.53160490
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29459818 eV
energy without entropy = -121.30035832 energy(sigma->0) = -121.29651823
--------------------------------------------------------------------------------------------------------
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)
1-105.3083 2-105.7576 3-105.2053 4-105.1614 5-105.7466
6-105.2691 7 -74.2384 8 -73.3332 9 -73.4678 10 -73.4763
11 -73.3607 12 -74.1329 13 -74.1136 14 -73.4650 15 -73.3776
16 -74.1914 17 -73.2593 18 -73.4889 19 -73.4227 20 -73.5609
21 -36.6824 22 -36.3079
E-fermi : 0.1970 XC(G=0): -7.7487 alpha+bet : -7.9360
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8394 2.00000
2 -20.8144 2.00000
3 -20.7116 2.00000
4 -20.6933 2.00000
5 -20.3574 2.00000
6 -20.3356 2.00000
7 -20.2666 2.00000
8 -20.2417 2.00000
9 -20.1614 2.00000
10 -20.1241 2.00000
11 -20.1116 2.00000
12 -20.0637 2.00000
13 -20.0522 2.00000
14 -20.0409 2.00000
15 -19.9498 2.00000
16 -19.9358 2.00000
17 -19.9210 2.00000
18 -19.9164 2.00000
19 -19.9088 2.00000
20 -19.8962 2.00000
21 -19.7502 2.00000
22 -19.7083 2.00000
23 -19.5951 2.00000
24 -19.5804 2.00000
25 -19.5775 2.00000
26 -19.5744 2.00000
27 -19.5516 2.00000
28 -19.5387 2.00000
29 -19.5369 2.00000
30 -19.5287 2.00000
31 -17.9809 2.00000
32 -17.9508 2.00000
33 -17.4993 2.00000
34 -16.5081 2.00000
35 -16.3974 2.00000
36 -16.3736 2.00000
37 -15.8426 2.00000
38 -15.8371 2.00000
39 -15.7307 2.00000
40 -15.6630 2.00000
41 -15.2349 2.00000
42 -15.2280 2.00000
43 -14.8314 2.00000
44 -14.7976 2.00000
45 -7.5811 2.00000
46 -7.5706 2.00000
47 -6.2659 2.00000
48 -5.9825 2.00000
49 -5.6714 2.00000
50 -4.1353 2.00000
51 -3.4785 2.00000
52 -3.4117 2.00000
53 -3.3923 2.00000
54 -3.3549 2.00000
55 -3.2308 2.00000
56 -3.0948 2.00000
57 -3.0685 2.00000
58 -3.0184 2.00000
59 -2.9739 2.00000
60 -2.4869 2.00000
61 -2.4306 2.00000
62 -2.2517 2.00000
63 -2.1814 2.00000
64 -1.9947 2.00000
65 -1.9298 2.00000
66 -1.7294 2.00000
67 -1.6623 2.00000
68 -1.6259 2.00000
69 -1.3242 2.00000
70 -0.9672 2.00000
71 -0.8415 2.00000
72 -0.7151 2.00000
73 -0.6892 2.00000
74 -0.5631 2.00000
75 -0.5010 2.00001
76 -0.4070 2.00017
77 -0.3610 2.00058
78 -0.2163 2.01282
79 -0.2032 2.01594
80 -0.1455 2.03603
81 -0.0885 2.06145
82 -0.0265 2.06682
83 0.0228 2.01214
84 0.0633 1.89659
85 0.2093 0.89637
86 0.2385 0.65669
87 1.1737 -0.00000
88 1.3119 -0.00000
89 3.3665 -0.00000
90 3.8607 -0.00000
91 5.2311 -0.00000
92 5.3351 -0.00000
93 5.8790 0.00000
94 6.0318 0.00000
95 6.3425 0.00000
96 7.2185 0.00000
97 7.2423 0.00000
98 8.0203 0.00000
99 8.0502 0.00000
100 8.0842 0.00000
101 8.2927 0.00000
102 8.6657 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -20.8532 2.00000
2 -20.8243 2.00000
3 -20.7194 2.00000
4 -20.7045 2.00000
5 -20.3623 2.00000
6 -20.3411 2.00000
7 -20.2579 2.00000
8 -20.2341 2.00000
9 -20.1585 2.00000
10 -20.1212 2.00000
11 -20.1095 2.00000
12 -20.0683 2.00000
13 -20.0501 2.00000
14 -20.0392 2.00000
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102 9.0741 0.00000
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band No. band energies occupation
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2 -20.7875 2.00000
3 -20.7114 2.00000
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6 -20.3461 2.00000
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14 -20.0440 2.00000
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17 -19.9137 2.00000
18 -19.9072 2.00000
19 -19.8927 2.00000
20 -19.8680 2.00000
21 -19.7462 2.00000
22 -19.7017 2.00000
23 -19.5953 2.00000
24 -19.5832 2.00000
25 -19.5761 2.00000
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27 -19.5513 2.00000
28 -19.5399 2.00000
29 -19.5364 2.00000
30 -19.5268 2.00000
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32 -17.2083 2.00000
33 -17.1528 2.00000
34 -16.8266 2.00000
35 -16.5117 2.00000
36 -16.3639 2.00000
37 -16.0217 2.00000
38 -15.9579 2.00000
39 -15.7455 2.00000
40 -15.5807 2.00000
41 -15.5011 2.00000
42 -15.4612 2.00000
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45 -6.7285 2.00000
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52 -4.1783 2.00000
53 -3.7423 2.00000
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60 -2.5228 2.00000
61 -2.4827 2.00000
62 -2.2604 2.00000
63 -2.0508 2.00000
64 -1.7665 2.00000
65 -1.7070 2.00000
66 -1.6242 2.00000
67 -1.2652 2.00000
68 -1.0828 2.00000
69 -0.9452 2.00000
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72 -0.7753 2.00000
73 -0.7095 2.00000
74 -0.5499 2.00000
75 -0.4894 2.00001
76 -0.4151 2.00013
77 -0.3699 2.00046
78 -0.2972 2.00263
79 -0.2468 2.00740
80 -0.1840 2.02146
81 -0.0135 2.05950
82 0.0049 2.04110
83 0.0657 1.88733
84 0.1182 1.61312
85 0.2550 0.53159
86 0.3274 0.11603
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88 2.5949 -0.00000
89 4.4748 -0.00000
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92 5.0989 -0.00000
93 6.2779 0.00000
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98 7.9700 0.00000
99 8.1155 0.00000
100 8.3080 0.00000
101 8.7290 0.00000
102 9.0508 0.00000
--------------------------------------------------------------------------------------------------------
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
-20.512 0.028 0.125 0.030 -0.001 5.103 -0.013 -0.060
0.028 -20.458 0.014 -0.082 -0.028 -0.013 5.077 -0.007
0.125 0.014 -20.441 0.015 0.005 -0.060 -0.007 5.069
0.030 -0.082 0.015 -20.471 0.023 -0.014 0.040 -0.007
-0.001 -0.028 0.005 0.023 -20.528 0.000 0.013 -0.003
5.103 -0.013 -0.060 -0.014 0.000 3.494 0.005 0.023
-0.013 5.077 -0.007 0.040 0.013 0.005 3.507 0.003
-0.060 -0.007 5.069 -0.007 -0.003 0.023 0.003 3.512
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0.000 0.013 -0.003 -0.011 5.109 -0.000 -0.005 0.001
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total augmentation occupancy for first ion, spin component: 1
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-0.001 2.000 0.000 0.001 0.000 -0.001 0.009 0.003 0.004 -0.001 0.001 0.004 0.036 -0.094 0.008 -0.024
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-0.001 0.009 0.003 0.004 -0.001 0.015 0.114 0.010 0.032 -0.008 0.030 0.003 0.154 -0.229 0.042 -0.054
0.010 0.003 0.021 0.002 -0.000 0.110 0.010 0.183 0.014 0.000 0.060 0.010 -0.179 -0.206 -0.174 0.060
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-0.000 -0.001 -0.000 0.001 0.001 -0.002 -0.008 0.000 0.003 0.062 0.000 0.000 -0.131 -0.001 0.142 0.049
-0.006 0.001 0.006 -0.001 -0.000 -0.093 0.030 0.060 0.020 0.000 1.580 0.106 -0.057 -0.030 -0.055 0.028
-0.014 0.004 0.008 0.003 -0.000 -0.006 0.003 0.010 0.003 0.000 0.106 0.015 -0.008 0.018 -0.011 0.003
-0.041 0.036 -0.054 0.008 -0.036 -0.102 0.154 -0.179 0.048 -0.131 -0.057 -0.008 3.481 0.320 -0.961 -1.168
0.008 -0.094 -0.107 -0.087 0.003 0.033 -0.229 -0.206 -0.223 -0.001 -0.030 0.018 0.320 4.750 0.281 -0.127
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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 6879.52296 6195.13243-14187.89054 41.67068 28.59348 43.48364
Hartree 11961.33046 11514.85668 -8034.95374 32.68877 11.08511 29.78173
E(xc) -851.58176 -852.88780 -852.17733 0.02024 0.06821 0.05930
Local -21935.71799-20842.92611 19122.39616 -78.10105 -39.06618 -69.91011
n-local 12.80149 14.21504 16.64244 0.59561 1.13914 2.10921
augment 1192.42475 1194.66509 1192.95169 0.21427 -0.10370 -0.48817
Kinetic 2397.90783 2432.62211 2403.74976 3.40136 -1.89502 -4.25290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7405805 -10.7508794 -5.7098832 0.4898871 -0.1789548 0.7826956
in kB -37.8499009 -41.7757151 -22.1874365 1.9036008 -0.6953817 3.0413947
external PRESSURE = -33.9376841 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
-----------------------------------------------------------------------------------------------
-.266E+02 -.449E+02 0.159E+03 0.259E+02 0.439E+02 -.161E+03 0.758E+00 0.103E+01 0.157E+01 -.259E-01 0.186E-01 -.976E-01
-.231E+02 -.235E+02 -.199E+04 0.223E+02 0.230E+02 0.198E+04 0.701E+00 0.562E+00 0.524E+01 -.487E-02 -.312E-03 0.532E-01
0.331E+02 0.363E+02 -.996E+03 -.326E+02 -.358E+02 0.992E+03 -.556E+00 -.578E+00 0.398E+01 0.169E-01 -.132E-01 0.137E-01
-.219E+02 0.284E+02 0.997E+03 0.214E+02 -.279E+02 -.993E+03 0.447E+00 -.482E+00 -.461E+01 -.137E-01 -.217E-01 0.116E+00
0.162E+02 -.147E+02 0.198E+04 -.158E+02 0.140E+02 -.197E+04 -.368E+00 0.633E+00 -.533E+01 -.362E-03 0.804E-02 0.102E+00
-.213E+02 -.224E+02 -.148E+03 0.215E+02 0.222E+02 0.150E+03 -.214E+00 0.127E+00 -.249E+01 0.202E-01 0.329E-01 -.538E-01
-.484E+02 -.519E+02 -.304E+03 0.481E+02 0.518E+02 0.295E+03 0.328E+00 0.112E+00 0.878E+01 -.340E-02 0.357E-02 -.245E-02
0.410E+02 -.728E+02 0.120E+03 -.432E+02 0.851E+02 -.131E+03 0.222E+01 -.123E+02 0.116E+02 0.176E-02 -.457E-02 -.355E-01
0.704E+02 -.614E+02 -.915E+03 -.832E+02 0.726E+02 0.932E+03 0.128E+02 -.111E+02 -.167E+02 0.151E-03 0.165E-03 0.230E-01
-.611E+02 0.693E+02 -.916E+03 0.721E+02 -.819E+02 0.933E+03 -.110E+02 0.126E+02 -.168E+02 -.374E-04 -.459E-03 0.261E-01
-.662E+02 0.504E+02 0.104E+03 0.780E+02 -.526E+02 -.116E+03 -.118E+02 0.225E+01 0.116E+02 0.305E-02 0.426E-03 -.367E-01
0.422E+02 0.459E+02 -.411E+03 -.443E+02 -.482E+02 0.411E+03 0.207E+01 0.237E+01 0.402E+00 0.472E-03 -.455E-03 0.804E-03
-.414E+02 0.469E+02 0.386E+03 0.434E+02 -.490E+02 -.384E+03 -.204E+01 0.215E+01 -.212E+01 0.488E-04 -.151E-02 0.384E-01
0.637E+02 0.695E+02 0.911E+03 -.751E+02 -.822E+02 -.927E+03 0.114E+02 0.127E+02 0.165E+02 0.153E-03 -.528E-03 0.374E-01
0.661E+02 0.521E+02 -.936E+02 -.763E+02 -.541E+02 0.105E+03 0.102E+02 0.201E+01 -.112E+02 -.353E-02 -.471E-02 -.112E-01
0.445E+02 -.556E+02 0.320E+03 -.444E+02 0.563E+02 -.313E+03 -.146E+00 -.724E+00 -.706E+01 0.207E-02 0.308E-02 0.367E-01
-.490E+02 -.739E+02 -.133E+03 0.532E+02 0.855E+02 0.146E+03 -.422E+01 -.117E+02 -.124E+02 0.204E-02 -.592E-03 -.117E-01
-.685E+02 -.616E+02 0.913E+03 0.809E+02 0.727E+02 -.930E+03 -.125E+02 -.111E+02 0.170E+02 -.232E-03 -.268E-03 0.395E-01
0.338E+02 0.601E+01 -.179E+03 -.598E+02 -.573E+01 0.189E+03 0.259E+02 -.263E+00 -.100E+02 0.259E-02 0.320E-02 -.674E-01
0.571E+02 0.580E+02 0.188E+03 -.849E+02 -.619E+02 -.192E+03 0.281E+02 0.384E+01 0.419E+01 -.232E-02 0.205E-02 -.668E-01
-.416E+02 0.184E+02 0.401E+02 0.475E+02 -.191E+02 -.436E+02 -.599E+01 0.749E+00 0.366E+01 -.200E-03 0.229E-03 -.115E-01
-.395E+02 0.793E+01 -.263E+02 0.453E+02 -.865E+01 0.292E+02 -.572E+01 0.725E+00 -.290E+01 0.484E-03 0.465E-03 -.115E-01
-----------------------------------------------------------------------------------------------
-.404E+02 0.634E+01 0.701E+01 0.213E-13 0.147E-12 0.135E-11 0.404E+02 -.640E+01 -.711E+01 -.460E-02 0.244E-01 0.801E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27409 2.37186 7.95198 -0.017973 -0.028326 -0.000259
1.45321 2.55784 11.10939 -0.004164 -0.007756 0.063734
3.77583 0.14597 9.72784 0.018346 -0.052394 0.051615
0.91342 0.11156 1.35345 -0.034122 -0.011592 -0.081472
3.26196 2.51565 18.34485 -0.002199 0.003560 -0.021597
3.38949 2.42174 3.13769 0.022330 -0.036402 -0.128818
2.34749 3.46087 9.51510 0.004224 -0.012189 0.064118
0.14487 4.03807 8.14953 -0.014777 0.016830 0.039287
0.01748 3.87252 11.42331 0.002967 -0.006124 0.050447
2.77270 1.12375 11.41813 -0.008875 0.019961 0.054928
2.95893 1.25619 8.14095 0.008210 0.042967 0.021292
0.47007 1.56172 9.65429 0.006335 -0.011342 0.046266
4.23136 1.54270 1.45566 -0.062811 0.045967 -0.018159
1.92645 1.10196 18.02931 -0.009067 0.001306 -0.043987
1.75116 1.23352 2.90543 -0.002782 0.033944 0.000473
2.36581 3.45170 1.54380 0.011794 -0.010218 -0.034073
4.62399 4.00635 2.97322 -0.032345 -0.013752 -0.039701
4.68428 3.84859 18.03135 -0.025672 -0.015720 -0.025541
3.25276 2.15834 5.07442 -0.120782 0.019735 -0.094660
0.83142 1.90722 6.09516 0.277794 -0.044949 -0.059213
1.70024 1.81047 5.59083 -0.099947 0.056248 0.121268
4.16872 2.05076 5.50565 0.083518 0.010246 0.034052
-----------------------------------------------------------------------------------
total drift: -0.024547 -0.033815 -0.022015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.2945981803 eV
energy without entropy= -121.3003583197 energy(sigma->0) = -121.29651823
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.820 0.878 10.162 11.859
2 0.882 0.899 10.116 11.898
3 0.774 0.836 10.172 11.782
4 0.774 0.840 10.175 11.790
5 0.882 0.900 10.116 11.898
6 0.822 0.876 10.163 11.860
7 1.271 2.829 0.003 4.103
8 1.279 2.757 0.003 4.039
9 1.279 2.748 0.003 4.031
10 1.279 2.749 0.003 4.032
11 1.279 2.758 0.003 4.039
12 1.260 2.878 0.004 4.142
13 1.262 2.868 0.004 4.134
14 1.279 2.748 0.003 4.030
15 1.279 2.757 0.003 4.039
16 1.267 2.840 0.003 4.111
17 1.278 2.762 0.003 4.042
18 1.279 2.749 0.003 4.032
19 1.256 2.879 0.007 4.143
20 1.254 2.890 0.008 4.151
21 0.137 0.006 0.000 0.143
22 0.134 0.006 0.000 0.140
--------------------------------------------------
tot 23.03 44.45 60.96 128.44
total amount of memory used by VASP MPI-rank0 296880. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3218. 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): 1292.439
User time (sec): 1083.719
System time (sec): 208.719
Elapsed time (sec): 1293.552
Maximum memory used (kb): 911704.
Average memory used (kb): N/A
Minor page faults: 258117
Major page faults: 0
Voluntary context switches: 52776