vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.06 12:35:46
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 = 1.11 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.322 0.509 0.537- 14 1.66 11 1.72 4 1.87 3 1.87 2 2.54
2 0.487 0.562 0.513- 13 1.65 15 1.75 4 1.85 3 1.90 1 2.54
3 0.421 0.459 0.639- 16 1.08 17 1.09 1 1.87 2 1.90
4 0.391 0.580 0.398- 18 1.09 19 1.11 2 1.85 1 1.87
5 0.489 0.785 0.674- 21 1.11 22 1.11 20 1.13 13 1.42
6 0.220 0.643 0.714- 24 1.09 23 1.10 25 1.11 14 1.42
7 0.580 0.142 0.395- 26 1.05 27 1.10 28 1.15 12 1.53
8 0.605 0.179 0.639- 30 1.04 29 1.08 31 1.10 12 1.51
9 0.224 0.271 0.580- 33 1.10 34 1.10 32 1.12 11 1.47
10 0.190 0.401 0.377- 35 1.10 37 1.10 36 1.11 11 1.48
11 0.248 0.384 0.494- 9 1.47 10 1.48 1 1.72
12 0.569 0.240 0.511- 39 1.01 8 1.51 7 1.53
13 0.531 0.696 0.583- 5 1.42 2 1.65
14 0.278 0.648 0.602- 6 1.42 1 1.66
15 0.582 0.502 0.431- 38 0.98 2 1.75
16 0.427 0.487 0.743- 3 1.08
17 0.439 0.353 0.632- 3 1.09
18 0.383 0.678 0.351- 4 1.09
19 0.407 0.504 0.321- 4 1.11
20 0.427 0.834 0.631- 5 1.13
21 0.537 0.865 0.700- 5 1.11
22 0.468 0.735 0.768- 5 1.11
23 0.254 0.608 0.805- 6 1.10
24 0.197 0.745 0.733- 6 1.09
25 0.161 0.579 0.695- 6 1.11
26 0.648 0.139 0.368- 7 1.05
27 0.547 0.201 0.316- 7 1.10
28 0.548 0.038 0.404- 7 1.15
29 0.586 0.255 0.711- 8 1.08
30 0.675 0.180 0.638- 8 1.04
31 0.579 0.082 0.671- 8 1.10
32 0.271 0.266 0.667- 9 1.12
33 0.229 0.179 0.520- 9 1.10
34 0.155 0.281 0.614- 9 1.10
35 0.194 0.311 0.315- 10 1.10
36 0.214 0.489 0.319- 10 1.11
37 0.121 0.417 0.408- 10 1.10
38 0.629 0.570 0.436- 15 0.98
39 0.586 0.336 0.500- 12 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.321923090 0.509416140 0.537079920
0.486920270 0.562046630 0.512913080
0.421138670 0.458670220 0.638707420
0.390596640 0.580249010 0.398354980
0.488778360 0.785277520 0.673543410
0.219622300 0.643460770 0.713863840
0.580062900 0.141935600 0.394562760
0.605347490 0.179356500 0.639296790
0.224322600 0.270501740 0.580200760
0.190200380 0.401369350 0.376518380
0.248465930 0.384394110 0.494307730
0.569441910 0.239535290 0.511445950
0.530648170 0.695785810 0.582967330
0.278101970 0.647851320 0.602057230
0.582294700 0.502259510 0.430953850
0.427382620 0.486937310 0.742726810
0.438943000 0.352903400 0.631642980
0.382567200 0.677899900 0.351430920
0.407281850 0.504314800 0.321387300
0.427167230 0.833886160 0.631159870
0.536976340 0.864520700 0.700421530
0.468188490 0.735145880 0.767860520
0.254260050 0.608465720 0.804692870
0.196607050 0.745439560 0.732897450
0.161115010 0.578946910 0.695159870
0.647638900 0.139451630 0.368484510
0.547339510 0.200941300 0.315803090
0.547884770 0.038097730 0.403547520
0.585947250 0.254908280 0.711398370
0.674739890 0.180066870 0.637729450
0.578551660 0.081639180 0.671260890
0.270824500 0.266490780 0.667108010
0.229185840 0.178519190 0.520146610
0.154867420 0.281422050 0.614256620
0.194411860 0.311201690 0.314506950
0.214263210 0.489349540 0.318989030
0.120570150 0.416680540 0.407805540
0.629167320 0.570351500 0.435915180
0.586491630 0.336089240 0.500232850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.333333333
Length of vectors
0.033333333 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.333333 0.000000 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033333 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 2.000000
0.000000 0.000000 0.033333 2.000000
0.033333 0.033333 0.000000 2.000000
0.033333 0.000000 0.033333 2.000000
0.000000 0.033333 0.033333 2.000000
0.000000 -0.033333 0.033333 2.000000
0.033333 0.033333 0.033333 2.000000
0.033333 -0.033333 0.033333 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
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 20
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.03333333 0.00000000 0.00000000 0.056
0.00000000 0.03333333 0.00000000 0.111
0.00000000 0.00000000 0.03333333 0.111
0.03333333 0.03333333 0.00000000 0.111
0.03333333 0.00000000 0.03333333 0.111
0.00000000 0.03333333 0.03333333 0.111
0.00000000 -0.03333333 0.03333333 0.111
0.03333333 0.03333333 0.03333333 0.111
0.03333333 -0.03333333 0.03333333 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.33333333 0.00000000 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.32192309 0.50941614 0.53707992
0.48692027 0.56204663 0.51291308
0.42113867 0.45867022 0.63870742
0.39059664 0.58024901 0.39835498
0.48877836 0.78527752 0.67354341
0.21962230 0.64346077 0.71386384
0.58006290 0.14193560 0.39456276
0.60534749 0.17935650 0.63929679
0.22432260 0.27050174 0.58020076
0.19020038 0.40136935 0.37651838
0.24846593 0.38439411 0.49430773
0.56944191 0.23953529 0.51144595
0.53064817 0.69578581 0.58296733
0.27810197 0.64785132 0.60205723
0.58229470 0.50225951 0.43095385
0.42738262 0.48693731 0.74272681
0.43894300 0.35290340 0.63164298
0.38256720 0.67789990 0.35143092
0.40728185 0.50431480 0.32138730
0.42716723 0.83388616 0.63115987
0.53697634 0.86452070 0.70042153
0.46818849 0.73514588 0.76786052
0.25426005 0.60846572 0.80469287
0.19660705 0.74543956 0.73289745
0.16111501 0.57894691 0.69515987
0.64763890 0.13945163 0.36848451
0.54733951 0.20094130 0.31580309
0.54788477 0.03809773 0.40354752
0.58594725 0.25490828 0.71139837
0.67473989 0.18006687 0.63772945
0.57855166 0.08163918 0.67126089
0.27082450 0.26649078 0.66710801
0.22918584 0.17851919 0.52014661
0.15486742 0.28142205 0.61425662
0.19441186 0.31120169 0.31450695
0.21426321 0.48934954 0.31898903
0.12057015 0.41668054 0.40780554
0.62916732 0.57035150 0.43591518
0.58649163 0.33608924 0.50023285
position of ions in cartesian coordinates (Angst):
4.82884635 5.09416140 5.37079920
7.30380405 5.62046630 5.12913080
6.31708005 4.58670220 6.38707420
5.85894960 5.80249010 3.98354980
7.33167540 7.85277520 6.73543410
3.29433450 6.43460770 7.13863840
8.70094350 1.41935600 3.94562760
9.08021235 1.79356500 6.39296790
3.36483900 2.70501740 5.80200760
2.85300570 4.01369350 3.76518380
3.72698895 3.84394110 4.94307730
8.54162865 2.39535290 5.11445950
7.95972255 6.95785810 5.82967330
4.17152955 6.47851320 6.02057230
8.73442050 5.02259510 4.30953850
6.41073930 4.86937310 7.42726810
6.58414500 3.52903400 6.31642980
5.73850800 6.77899900 3.51430920
6.10922775 5.04314800 3.21387300
6.40750845 8.33886160 6.31159870
8.05464510 8.64520700 7.00421530
7.02282735 7.35145880 7.67860520
3.81390075 6.08465720 8.04692870
2.94910575 7.45439560 7.32897450
2.41672515 5.78946910 6.95159870
9.71458350 1.39451630 3.68484510
8.21009265 2.00941300 3.15803090
8.21827155 0.38097730 4.03547520
8.78920875 2.54908280 7.11398370
10.12109835 1.80066870 6.37729450
8.67827490 0.81639180 6.71260890
4.06236750 2.66490780 6.67108010
3.43778760 1.78519190 5.20146610
2.32301130 2.81422050 6.14256620
2.91617790 3.11201690 3.14506950
3.21394815 4.89349540 3.18989030
1.80855225 4.16680540 4.07805540
9.43750980 5.70351500 4.35915180
8.79737445 3.36089240 5.00232850
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 27144
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 27324
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 27324
k-point 5 : 0.5000 0.3333 0.0000 plane waves: 27282
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 27282
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 27227
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 27227
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 27196
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 27196
maximum and minimum number of plane-waves per node : 27324 27144
maximum number of plane-waves: 27324
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 202611. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4273. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 97025. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2429
Maximum index for augmentation-charges 1451 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) : 0.6167386E+03 (-0.2819911E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6246.11135626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.73530655
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00819491
eigenvalues EBANDS = -575.44939471
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 616.73857274 eV
energy without entropy = 616.73037782 energy(sigma->0) = 616.73584110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6870941E+03 (-0.6599228E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6246.11135626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.73530655
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01236347
eigenvalues EBANDS = -1262.54762992
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.35549392 eV
energy without entropy = -70.36785739 energy(sigma->0) = -70.35961508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1565791E+03 (-0.1558124E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6246.11135626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.73530655
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02574373
eigenvalues EBANDS = -1419.14008404
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.93456778 eV
energy without entropy = -226.96031151 energy(sigma->0) = -226.94314903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.7263385E+01 (-0.7230540E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6246.11135626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.73530655
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02580836
eigenvalues EBANDS = -1426.40353368
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.19795278 eV
energy without entropy = -234.22376115 energy(sigma->0) = -234.20655557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.2121083E+00 (-0.2119451E+00)
number of electron 92.0000005 magnetization
augmentation part 4.0300333 magnetization
Broyden mixing:
rms(total) = 0.27423E+01 rms(broyden)= 0.27402E+01
rms(prec ) = 0.31672E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6246.11135626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.73530655
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02579200
eigenvalues EBANDS = -1426.61562566
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.41006113 eV
energy without entropy = -234.43585313 energy(sigma->0) = -234.41865847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2040350E+02 (-0.4860726E+01)
number of electron 92.0000007 magnetization
augmentation part 3.4134673 magnetization
Broyden mixing:
rms(total) = 0.13523E+01 rms(broyden)= 0.13520E+01
rms(prec ) = 0.14950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
1.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6442.84739722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.72333058
PAW double counting = 4332.71669300 -4312.26391120
entropy T*S EENTRO = 0.02489689
eigenvalues EBANDS = -1218.27572988
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.00656578 eV
energy without entropy = -214.03146267 energy(sigma->0) = -214.01486474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.3066511E+01 (-0.7420211E+00)
number of electron 92.0000009 magnetization
augmentation part 3.2942455 magnetization
Broyden mixing:
rms(total) = 0.65677E+00 rms(broyden)= 0.65663E+00
rms(prec ) = 0.72280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
1.2780 1.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6541.01331197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.46903828
PAW double counting = 6342.75636161 -6322.79184581
entropy T*S EENTRO = 0.01183310
eigenvalues EBANDS = -1122.28768219
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.94005493 eV
energy without entropy = -210.95188803 energy(sigma->0) = -210.94399930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) : 0.8187764E+00 (-0.1105837E+00)
number of electron 92.0000008 magnetization
augmentation part 3.3289323 magnetization
Broyden mixing:
rms(total) = 0.18433E+00 rms(broyden)= 0.18428E+00
rms(prec ) = 0.23290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
2.3054 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6587.27735611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.30594119
PAW double counting = 7495.76242474 -7475.82283705
entropy T*S EENTRO = 0.01159674
eigenvalues EBANDS = -1078.01660014
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.12127857 eV
energy without entropy = -210.13287530 energy(sigma->0) = -210.12514415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1695
total energy-change (2. order) : 0.1613557E+00 (-0.2083151E-01)
number of electron 92.0000008 magnetization
augmentation part 3.3060310 magnetization
Broyden mixing:
rms(total) = 0.64457E-01 rms(broyden)= 0.64427E-01
rms(prec ) = 0.10785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.2355 1.0673 1.0673 1.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6615.67509521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.72397190
PAW double counting = 7881.00265140 -7861.13177952
entropy T*S EENTRO = 0.01159679
eigenvalues EBANDS = -1050.80682030
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.95992288 eV
energy without entropy = -209.97151967 energy(sigma->0) = -209.96378847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) : 0.2520265E-01 (-0.4517559E-02)
number of electron 92.0000008 magnetization
augmentation part 3.3022553 magnetization
Broyden mixing:
rms(total) = 0.36306E-01 rms(broyden)= 0.36293E-01
rms(prec ) = 0.72298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.0486 2.0486 0.9990 1.1292 1.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6626.02357885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.94361729
PAW double counting = 7881.33235535 -7861.41630822
entropy T*S EENTRO = 0.01159678
eigenvalues EBANDS = -1040.69795463
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.93472022 eV
energy without entropy = -209.94631701 energy(sigma->0) = -209.93858582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.8294420E-02 (-0.1271069E-02)
number of electron 92.0000008 magnetization
augmentation part 3.3034918 magnetization
Broyden mixing:
rms(total) = 0.19639E-01 rms(broyden)= 0.19635E-01
rms(prec ) = 0.47611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
2.5776 2.5776 1.1632 1.1632 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6635.40236217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.11193263
PAW double counting = 7853.76696620 -7833.83045655
entropy T*S EENTRO = 0.01159680
eigenvalues EBANDS = -1031.49965477
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.92642580 eV
energy without entropy = -209.93802261 energy(sigma->0) = -209.93029140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1551
total energy-change (2. order) : 0.3721240E-03 (-0.1295135E-02)
number of electron 92.0000008 magnetization
augmentation part 3.3014582 magnetization
Broyden mixing:
rms(total) = 0.13078E-01 rms(broyden)= 0.13074E-01
rms(prec ) = 0.25824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
3.2686 2.5144 1.2216 1.2216 1.1107 1.1238 1.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6647.57286619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.33629409
PAW double counting = 7833.37125100 -7813.42176507
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1019.56611639
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.92605368 eV
energy without entropy = -209.93765050 energy(sigma->0) = -209.92991929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1443
total energy-change (2. order) :-0.7229505E-02 (-0.5476291E-03)
number of electron 92.0000008 magnetization
augmentation part 3.2984022 magnetization
Broyden mixing:
rms(total) = 0.80735E-02 rms(broyden)= 0.80671E-02
rms(prec ) = 0.14768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
4.2948 2.3891 2.0712 1.3523 0.9962 0.9962 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6653.19840947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.40422992
PAW double counting = 7824.03209236 -7804.08316921
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1014.01517567
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.93328319 eV
energy without entropy = -209.94488001 energy(sigma->0) = -209.93714879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1497
total energy-change (2. order) :-0.7012925E-02 (-0.1251957E-03)
number of electron 92.0000008 magnetization
augmentation part 3.2991251 magnetization
Broyden mixing:
rms(total) = 0.45538E-02 rms(broyden)= 0.45523E-02
rms(prec ) = 0.84724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8546
4.9303 2.4499 2.4499 1.2757 1.2757 1.0464 1.0464 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6655.31330306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.39840673
PAW double counting = 7824.15570310 -7804.20241024
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1011.90584152
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.94029611 eV
energy without entropy = -209.95189293 energy(sigma->0) = -209.94416172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.4619979E-02 (-0.7162385E-04)
number of electron 92.0000008 magnetization
augmentation part 3.2995931 magnetization
Broyden mixing:
rms(total) = 0.28826E-02 rms(broyden)= 0.28811E-02
rms(prec ) = 0.51996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
5.9012 2.7168 2.3779 1.5957 1.0999 1.0999 1.1964 1.1964 0.9947 0.9947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6656.34468952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.39321219
PAW double counting = 7827.66101658 -7807.70714888
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1010.87445533
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.94491609 eV
energy without entropy = -209.95651291 energy(sigma->0) = -209.94878169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.2800181E-02 (-0.2678906E-04)
number of electron 92.0000008 magnetization
augmentation part 3.2993827 magnetization
Broyden mixing:
rms(total) = 0.15515E-02 rms(broyden)= 0.15510E-02
rms(prec ) = 0.30828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9514
6.1806 3.1414 2.4126 1.9634 1.1105 1.1105 1.1556 1.1556 0.9520 1.1414
1.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6656.50643761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.38115160
PAW double counting = 7828.62393909 -7808.67002100
entropy T*S EENTRO = 0.01159681
eigenvalues EBANDS = -1010.70349722
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.94771627 eV
energy without entropy = -209.95931308 energy(sigma->0) = -209.95158187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) :-0.1780084E-02 (-0.1684634E-04)
number of electron 92.0000008 magnetization
augmentation part 3.2991021 magnetization
Broyden mixing:
rms(total) = 0.12611E-02 rms(broyden)= 0.12607E-02
rms(prec ) = 0.20191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
6.8324 3.4611 2.3490 2.3490 1.1214 1.1214 1.4196 1.2625 0.9855 0.9855
1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6656.70264334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.38024736
PAW double counting = 7830.92928734 -7810.97577707
entropy T*S EENTRO = 0.01159681
eigenvalues EBANDS = -1010.50775952
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.94949635 eV
energy without entropy = -209.96109317 energy(sigma->0) = -209.95336196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8822425E-03 (-0.7388760E-05)
number of electron 92.0000008 magnetization
augmentation part 3.2992305 magnetization
Broyden mixing:
rms(total) = 0.62092E-03 rms(broyden)= 0.62054E-03
rms(prec ) = 0.10836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0191
7.0287 3.9708 2.4380 2.4380 1.4105 1.4105 1.1082 1.1082 1.1806 0.9740
0.9740 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6656.71766410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.37706454
PAW double counting = 7830.19228568 -7810.23867545
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1010.49053813
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.95037860 eV
energy without entropy = -209.96197541 energy(sigma->0) = -209.95424420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1245
total energy-change (2. order) :-0.3647363E-03 (-0.2033457E-05)
number of electron 92.0000008 magnetization
augmentation part 3.2992528 magnetization
Broyden mixing:
rms(total) = 0.39197E-03 rms(broyden)= 0.39188E-03
rms(prec ) = 0.66482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1016
7.3805 4.7626 2.5805 2.5805 2.0375 1.1153 1.1153 1.3634 1.3634 1.1009
1.1009 0.9960 0.9960 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6656.74444769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.37737029
PAW double counting = 7830.04839641 -7810.09469237
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1010.46451884
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.95074333 eV
energy without entropy = -209.96234015 energy(sigma->0) = -209.95460894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2197634E-03 (-0.2176943E-05)
number of electron 92.0000008 magnetization
augmentation part 3.2992355 magnetization
Broyden mixing:
rms(total) = 0.26601E-03 rms(broyden)= 0.26583E-03
rms(prec ) = 0.39196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0877
7.4860 5.0961 2.7677 2.5279 1.6705 1.6705 1.1429 1.1429 1.1570 1.1570
1.2516 0.9835 0.9835 1.1396 1.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6656.75222217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.37745696
PAW double counting = 7829.50740022 -7809.55366438
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1010.45708260
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.95096310 eV
energy without entropy = -209.96255991 energy(sigma->0) = -209.95482870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) :-0.6145337E-04 (-0.5060778E-06)
number of electron 92.0000008 magnetization
augmentation part 3.2992034 magnetization
Broyden mixing:
rms(total) = 0.12979E-03 rms(broyden)= 0.12971E-03
rms(prec ) = 0.21078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1355
7.8198 5.5342 3.1621 2.4723 2.3068 1.5510 1.4548 1.4548 1.1196 1.1196
1.1065 1.1065 1.0228 1.0228 0.9575 0.9575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6656.76716376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.37780266
PAW double counting = 7829.59168871 -7809.63804343
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1010.44245761
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.95102455 eV
energy without entropy = -209.96262137 energy(sigma->0) = -209.95489016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) :-0.3152488E-04 (-0.4669660E-06)
number of electron 92.0000008 magnetization
augmentation part 3.2991977 magnetization
Broyden mixing:
rms(total) = 0.17864E-03 rms(broyden)= 0.17859E-03
rms(prec ) = 0.21471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1045
7.8762 5.6858 3.2283 2.5441 2.3656 1.5412 1.5412 1.1706 1.1706 1.1487
1.1487 1.2280 1.1141 1.1141 0.9846 0.9846 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6656.77115362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.37769556
PAW double counting = 7829.57438488 -7809.62071353
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1010.43841823
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.95105607 eV
energy without entropy = -209.96265289 energy(sigma->0) = -209.95492168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.6467451E-05 (-0.1382142E-06)
number of electron 92.0000008 magnetization
augmentation part 3.2991977 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3619.93981531
-Hartree energ DENC = -6656.76983800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.37753708
PAW double counting = 7829.56085951 -7809.60714988
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1010.43962012
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.95106254 eV
energy without entropy = -209.96265936 energy(sigma->0) = -209.95492815
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -92.2609 2 -92.7375 3 -56.6075 4 -56.6602 5 -58.5425
6 -58.5056 7 -57.4077 8 -57.2870 9 -58.0725 10 -58.0685
11 -71.9501 12 -71.0190 13 -79.3800 14 -79.1238 15 -79.2636
16 -40.8807 17 -40.5412 18 -40.8224 19 -40.8318 20 -40.4965
21 -40.7397 22 -40.6872 23 -40.8247 24 -40.8646 25 -40.8287
26 -40.6243 27 -40.1665 28 -40.1796 29 -40.3524 30 -40.6798
31 -40.4382 32 -40.8259 33 -40.7107 34 -40.7532 35 -40.8039
36 -40.8584 37 -40.7672 38 -43.4714 39 -41.4522
E-fermi : -2.9471 XC(G=0): -2.6654 alpha+bet : -1.5617
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2137 2.00000
2 -23.9139 2.00000
3 -23.3740 2.00000
4 -21.0905 2.00000
5 -20.0510 2.00000
6 -16.9185 2.00000
7 -16.4013 2.00000
8 -15.7374 2.00000
9 -15.7147 2.00000
10 -15.5089 2.00000
11 -15.0530 2.00000
12 -14.2579 2.00000
13 -14.0227 2.00000
14 -11.8537 2.00000
15 -11.4613 2.00000
16 -11.1125 2.00000
17 -10.6198 2.00000
18 -10.2028 2.00000
19 -10.1128 2.00000
20 -9.9409 2.00000
21 -9.8672 2.00000
22 -9.7492 2.00000
23 -9.6578 2.00000
24 -9.5966 2.00000
25 -9.5195 2.00000
26 -9.1553 2.00000
27 -9.0278 2.00000
28 -8.5747 2.00000
29 -8.4622 2.00000
30 -8.3099 2.00000
31 -8.1894 2.00000
32 -8.1521 2.00000
33 -8.0029 2.00000
34 -7.9296 2.00000
35 -7.2435 2.00000
36 -6.9633 2.00000
37 -6.7621 2.00000
38 -6.6534 2.00000
39 -6.5914 2.00000
40 -6.1846 2.00000
41 -5.7987 2.00000
42 -5.7252 2.00000
43 -5.4431 2.00000
44 -4.9223 2.00000
45 -4.0617 2.00000
46 -3.1143 1.99732
47 -0.1106 -0.00000
48 0.4224 -0.00000
49 0.6782 -0.00000
50 0.7733 -0.00000
51 1.0738 -0.00000
52 1.1610 -0.00000
53 1.2152 -0.00000
54 1.4313 -0.00000
55 1.5574 -0.00000
56 1.7429 -0.00000
57 1.8255 -0.00000
58 1.8560 -0.00000
59 1.9273 -0.00000
60 2.0206 -0.00000
61 2.0418 -0.00000
62 2.0748 -0.00000
63 2.2343 -0.00000
64 2.3651 -0.00000
65 2.4349 0.00000
66 2.5423 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2135 2.00000
2 -23.9137 2.00000
3 -23.3738 2.00000
4 -21.0904 2.00000
5 -20.0509 2.00000
6 -16.9185 2.00000
7 -16.4012 2.00000
8 -15.7373 2.00000
9 -15.7146 2.00000
10 -15.5088 2.00000
11 -15.0529 2.00000
12 -14.2578 2.00000
13 -14.0225 2.00000
14 -11.8535 2.00000
15 -11.4611 2.00000
16 -11.1122 2.00000
17 -10.6196 2.00000
18 -10.2025 2.00000
19 -10.1125 2.00000
20 -9.9407 2.00000
21 -9.8670 2.00000
22 -9.7489 2.00000
23 -9.6576 2.00000
24 -9.5963 2.00000
25 -9.5191 2.00000
26 -9.1550 2.00000
27 -9.0274 2.00000
28 -8.5744 2.00000
29 -8.4619 2.00000
30 -8.3096 2.00000
31 -8.1890 2.00000
32 -8.1518 2.00000
33 -8.0027 2.00000
34 -7.9293 2.00000
35 -7.2431 2.00000
36 -6.9631 2.00000
37 -6.7616 2.00000
38 -6.6531 2.00000
39 -6.5912 2.00000
40 -6.1844 2.00000
41 -5.7984 2.00000
42 -5.7249 2.00000
43 -5.4425 2.00000
44 -4.9220 2.00000
45 -4.0610 2.00000
46 -3.1136 1.99575
47 -0.0451 -0.00000
48 0.1952 -0.00000
49 0.7285 -0.00000
50 0.9600 -0.00000
51 1.1689 -0.00000
52 1.1710 -0.00000
53 1.3484 -0.00000
54 1.4132 -0.00000
55 1.4968 -0.00000
56 1.5664 -0.00000
57 1.6256 -0.00000
58 1.7832 -0.00000
59 1.8327 -0.00000
60 1.9874 -0.00000
61 2.0429 -0.00000
62 2.2434 -0.00000
63 2.2942 -0.00000
64 2.4337 0.00000
65 2.5251 0.00000
66 2.6147 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2138 2.00000
2 -23.9140 2.00000
3 -23.3742 2.00000
4 -21.0905 2.00000
5 -20.0510 2.00000
6 -16.9184 2.00000
7 -16.4014 2.00000
8 -15.7422 2.00000
9 -15.7095 2.00000
10 -15.5108 2.00000
11 -15.0526 2.00000
12 -14.2581 2.00000
13 -14.0211 2.00000
14 -11.8524 2.00000
15 -11.4612 2.00000
16 -11.1143 2.00000
17 -10.6194 2.00000
18 -10.2053 2.00000
19 -10.0939 2.00000
20 -9.9415 2.00000
21 -9.8631 2.00000
22 -9.7849 2.00000
23 -9.6551 2.00000
24 -9.6055 2.00000
25 -9.5198 2.00000
26 -9.1704 2.00000
27 -9.0108 2.00000
28 -8.5678 2.00000
29 -8.4628 2.00000
30 -8.3259 2.00000
31 -8.1802 2.00000
32 -8.1312 2.00000
33 -7.9732 2.00000
34 -7.9261 2.00000
35 -7.2670 2.00000
36 -6.9768 2.00000
37 -6.7754 2.00000
38 -6.6454 2.00000
39 -6.5958 2.00000
40 -6.1853 2.00000
41 -5.8044 2.00000
42 -5.7114 2.00000
43 -5.4424 2.00000
44 -4.9217 2.00000
45 -4.0610 2.00000
46 -3.1166 2.00252
47 0.0333 -0.00000
48 0.4340 -0.00000
49 0.6029 -0.00000
50 0.8258 -0.00000
51 0.9045 -0.00000
52 1.0652 -0.00000
53 1.2388 -0.00000
54 1.3182 -0.00000
55 1.3875 -0.00000
56 1.6159 -0.00000
57 1.7713 -0.00000
58 1.7896 -0.00000
59 1.9228 -0.00000
60 2.0480 -0.00000
61 2.1185 -0.00000
62 2.1664 -0.00000
63 2.2927 -0.00000
64 2.4225 0.00000
65 2.5000 0.00000
66 2.6167 0.00000
k-point 4 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -24.2138 2.00000
2 -23.9140 2.00000
3 -23.3741 2.00000
4 -21.0905 2.00000
5 -20.0510 2.00000
6 -16.9185 2.00000
7 -16.4014 2.00000
8 -15.7374 2.00000
9 -15.7148 2.00000
10 -15.5089 2.00000
11 -15.0531 2.00000
12 -14.2580 2.00000
13 -14.0228 2.00000
14 -11.8538 2.00000
15 -11.4613 2.00000
16 -11.1126 2.00000
17 -10.6204 2.00000
18 -10.2027 2.00000
19 -10.1129 2.00000
20 -9.9411 2.00000
21 -9.8670 2.00000
22 -9.7491 2.00000
23 -9.6581 2.00000
24 -9.5968 2.00000
25 -9.5196 2.00000
26 -9.1554 2.00000
27 -9.0279 2.00000
28 -8.5747 2.00000
29 -8.4622 2.00000
30 -8.3098 2.00000
31 -8.1895 2.00000
32 -8.1523 2.00000
33 -8.0029 2.00000
34 -7.9299 2.00000
35 -7.2436 2.00000
36 -6.9635 2.00000
37 -6.7624 2.00000
38 -6.6555 2.00000
39 -6.5928 2.00000
40 -6.1850 2.00000
41 -5.7990 2.00000
42 -5.7255 2.00000
43 -5.4421 2.00000
44 -4.9230 2.00000
45 -4.0623 2.00000
46 -3.1145 1.99790
47 0.0306 -0.00000
48 0.3960 -0.00000
49 0.5871 -0.00000
50 0.7835 -0.00000
51 0.8719 -0.00000
52 1.1297 -0.00000
53 1.2761 -0.00000
54 1.4052 -0.00000
55 1.4668 -0.00000
56 1.6146 -0.00000
57 1.7874 -0.00000
58 1.8674 -0.00000
59 1.9891 -0.00000
60 2.0948 -0.00000
61 2.1219 -0.00000
62 2.2249 -0.00000
63 2.3355 -0.00000
64 2.4237 0.00000
65 2.4804 0.00000
66 2.5393 0.00000
k-point 5 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -24.2137 2.00000
2 -23.9140 2.00000
3 -23.3740 2.00000
4 -21.0905 2.00000
5 -20.0510 2.00000
6 -16.9184 2.00000
7 -16.4014 2.00000
8 -15.7422 2.00000
9 -15.7094 2.00000
10 -15.5108 2.00000
11 -15.0526 2.00000
12 -14.2581 2.00000
13 -14.0210 2.00000
14 -11.8523 2.00000
15 -11.4612 2.00000
16 -11.1142 2.00000
17 -10.6194 2.00000
18 -10.2052 2.00000
19 -10.0938 2.00000
20 -9.9414 2.00000
21 -9.8630 2.00000
22 -9.7848 2.00000
23 -9.6549 2.00000
24 -9.6054 2.00000
25 -9.5197 2.00000
26 -9.1703 2.00000
27 -9.0108 2.00000
28 -8.5677 2.00000
29 -8.4628 2.00000
30 -8.3258 2.00000
31 -8.1801 2.00000
32 -8.1311 2.00000
33 -7.9732 2.00000
34 -7.9260 2.00000
35 -7.2669 2.00000
36 -6.9767 2.00000
37 -6.7752 2.00000
38 -6.6453 2.00000
39 -6.5958 2.00000
40 -6.1851 2.00000
41 -5.8043 2.00000
42 -5.7112 2.00000
43 -5.4422 2.00000
44 -4.9216 2.00000
45 -4.0608 2.00000
46 -3.1164 2.00191
47 0.0990 -0.00000
48 0.3123 -0.00000
49 0.5583 -0.00000
50 0.7743 -0.00000
51 0.9626 -0.00000
52 1.1148 -0.00000
53 1.2937 -0.00000
54 1.4090 -0.00000
55 1.5610 -0.00000
56 1.6459 -0.00000
57 1.6893 -0.00000
58 1.7964 -0.00000
59 1.8848 -0.00000
60 1.9603 -0.00000
61 2.0631 -0.00000
62 2.1163 -0.00000
63 2.2731 -0.00000
64 2.3231 -0.00000
65 2.3939 0.00000
66 2.5570 0.00000
k-point 6 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -24.2138 2.00000
2 -23.9140 2.00000
3 -23.3740 2.00000
4 -21.0905 2.00000
5 -20.0510 2.00000
6 -16.9185 2.00000
7 -16.4014 2.00000
8 -15.7374 2.00000
9 -15.7147 2.00000
10 -15.5089 2.00000
11 -15.0531 2.00000
12 -14.2579 2.00000
13 -14.0227 2.00000
14 -11.8536 2.00000
15 -11.4613 2.00000
16 -11.1126 2.00000
17 -10.6202 2.00000
18 -10.2027 2.00000
19 -10.1129 2.00000
20 -9.9411 2.00000
21 -9.8670 2.00000
22 -9.7490 2.00000
23 -9.6580 2.00000
24 -9.5968 2.00000
25 -9.5195 2.00000
26 -9.1554 2.00000
27 -9.0278 2.00000
28 -8.5746 2.00000
29 -8.4621 2.00000
30 -8.3097 2.00000
31 -8.1895 2.00000
32 -8.1521 2.00000
33 -8.0029 2.00000
34 -7.9297 2.00000
35 -7.2434 2.00000
36 -6.9634 2.00000
37 -6.7622 2.00000
38 -6.6554 2.00000
39 -6.5927 2.00000
40 -6.1849 2.00000
41 -5.7988 2.00000
42 -5.7254 2.00000
43 -5.4420 2.00000
44 -4.9229 2.00000
45 -4.0620 2.00000
46 -3.1142 1.99708
47 0.0946 -0.00000
48 0.3029 -0.00000
49 0.5249 -0.00000
50 0.7119 -0.00000
51 0.9508 -0.00000
52 1.1465 -0.00000
53 1.4361 -0.00000
54 1.5031 -0.00000
55 1.5830 -0.00000
56 1.6894 -0.00000
57 1.7293 -0.00000
58 1.8304 -0.00000
59 1.8830 -0.00000
60 1.9983 -0.00000
61 2.0501 -0.00000
62 2.1635 -0.00000
63 2.2599 -0.00000
64 2.3518 -0.00000
65 2.4212 0.00000
66 2.4695 0.00000
k-point 7 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -24.2136 2.00000
2 -23.9139 2.00000
3 -23.3739 2.00000
4 -21.0905 2.00000
5 -20.0509 2.00000
6 -16.9184 2.00000
7 -16.4014 2.00000
8 -15.7421 2.00000
9 -15.7094 2.00000
10 -15.5107 2.00000
11 -15.0526 2.00000
12 -14.2581 2.00000
13 -14.0209 2.00000
14 -11.8522 2.00000
15 -11.4610 2.00000
16 -11.1141 2.00000
17 -10.6196 2.00000
18 -10.2050 2.00000
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band No. band energies occupation
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k-point 9 : 0.5000 0.3333 0.3333
band No. band energies occupation
1 -24.2135 2.00000
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4 -21.0905 2.00000
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band No. band energies occupation
1 -24.2136 2.00000
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4 -21.0905 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
19.470 27.171 0.002 0.002 -0.005 0.003 0.003 -0.010
27.171 37.922 0.002 0.002 -0.008 0.004 0.004 -0.014
0.002 0.002 4.334 0.002 0.000 8.084 0.003 0.000
0.002 0.002 0.002 4.331 -0.001 0.003 8.079 -0.002
-0.005 -0.008 0.000 -0.001 4.334 0.000 -0.002 8.084
0.003 0.004 8.084 0.003 0.000 15.088 0.005 0.000
0.003 0.004 0.003 8.079 -0.002 0.005 15.080 -0.003
-0.010 -0.014 0.000 -0.002 8.084 0.000 -0.003 15.089
total augmentation occupancy for first ion, spin component: 1
10.097 -4.963 0.667 0.178 -0.464 -0.300 -0.085 0.195
-4.963 2.608 -0.476 -0.132 0.368 0.203 0.061 -0.139
0.667 -0.476 5.398 0.592 0.252 -1.705 -0.277 -0.078
0.178 -0.132 0.592 3.995 -0.015 -0.277 -1.079 0.024
-0.464 0.368 0.252 -0.015 5.003 -0.078 0.024 -1.502
-0.300 0.203 -1.705 -0.277 -0.078 0.560 0.114 0.021
-0.085 0.061 -0.277 -1.079 0.024 0.114 0.309 -0.014
0.195 -0.139 -0.078 0.024 -1.502 0.021 -0.014 0.470
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 21.59968 21.59968 21.59968
Ewald -394.17897 3204.57403 809.54007 121.14478 414.93660 -239.20099
Hartree 700.79149 4059.25586 1896.73190 65.05175 288.14965 -169.15581
E(xc) -355.15623 -353.99126 -354.72554 0.12524 0.25641 -0.27294
Local -1270.56625 -8182.74986 -3656.52385 -175.68759 -686.71898 396.43581
n-local -132.67190 -132.10848 -127.05289 2.08541 0.48519 0.24361
augment 12.24104 11.49604 11.75986 -0.50505 -0.86931 1.02289
Kinetic 1415.97142 1364.54222 1393.17326 -13.06567 -15.19301 10.84283
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9697087 -7.3817663 -5.4975226 -0.8511279 1.0465370 -0.0846089
in kB -2.1038818 -7.8845991 -5.8720041 -0.9091052 1.1178253 -0.0903723
external PRESSURE = -5.2868283 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.435E+02 0.281E+02 0.194E+02 -.416E+02 -.283E+02 -.197E+02 -.240E+01 0.257E+00 0.183E+00 -.444E-03 0.173E-03 0.147E-03
-.447E+02 0.125E+02 0.361E+02 0.399E+02 -.103E+02 -.349E+02 0.633E+01 -.256E+01 -.134E+01 0.360E-03 0.363E-03 0.163E-03
-.212E+02 0.668E+02 -.126E+03 0.203E+02 -.662E+02 0.125E+03 0.126E+01 -.973E+00 0.990E+00 -.842E-04 0.381E-04 0.744E-04
0.311E+02 -.592E+02 0.168E+03 -.333E+02 0.597E+02 -.166E+03 0.263E+01 -.939E+00 -.258E+01 -.133E-03 0.154E-03 0.741E-04
-.885E+01 -.138E+03 -.138E+03 0.556E+01 0.143E+03 0.143E+03 0.270E+01 -.436E+01 -.408E+01 0.289E-03 -.111E-03 -.380E-03
0.190E+03 -.552E+02 -.164E+03 -.194E+03 0.554E+02 0.169E+03 0.393E+01 -.938E-01 -.468E+01 -.249E-03 0.126E-03 -.124E-03
-.657E+02 0.107E+03 0.133E+03 0.650E+02 -.108E+03 -.134E+03 -.134E+01 0.328E+01 0.215E+01 0.409E-03 -.264E-03 -.461E-04
-.119E+03 0.714E+02 -.136E+03 0.119E+03 -.720E+02 0.136E+03 -.179E+01 0.238E+01 -.189E+01 0.454E-03 -.179E-03 0.146E-03
0.119E+03 0.160E+03 -.924E+02 -.120E+03 -.163E+03 0.944E+02 0.117E+01 0.351E+01 -.236E+01 -.285E-03 -.372E-03 0.111E-03
0.178E+03 0.104E+02 0.163E+03 -.180E+03 -.998E+01 -.166E+03 0.271E+01 -.150E+00 0.331E+01 -.418E-03 0.665E-04 -.100E-03
0.862E+02 0.614E+02 0.365E+02 -.774E+02 -.596E+02 -.371E+02 -.900E+01 -.173E+01 0.645E+00 -.140E-03 0.125E-03 0.144E-03
-.475E+02 0.208E+02 0.159E+02 0.279E+02 -.209E+02 -.140E+02 0.187E+02 -.472E+01 -.819E+00 0.258E-03 -.592E-05 0.336E-04
-.245E+03 -.101E+03 -.329E+01 0.276E+03 0.102E+03 -.748E+01 -.309E+02 -.126E+01 0.108E+02 0.814E-03 0.169E-04 -.340E-03
0.127E+03 -.203E+03 0.222E+02 -.116E+03 0.230E+03 -.412E+02 -.117E+02 -.272E+02 0.191E+02 -.161E-03 0.430E-03 -.489E-03
-.241E+03 0.174E+02 0.167E+03 0.236E+03 -.504E+02 -.183E+03 0.473E+01 0.338E+02 0.166E+02 0.576E-03 0.188E-03 0.219E-04
-.103E+02 -.266E+00 -.841E+02 0.108E+02 0.198E+01 0.899E+02 -.514E+00 -.138E+01 -.539E+01 -.569E-05 0.359E-04 0.735E-04
-.993E+01 0.614E+02 -.232E+02 0.114E+02 -.671E+02 0.227E+02 -.142E+01 0.534E+01 0.368E+00 -.597E-05 -.755E-04 0.898E-05
0.134E+02 -.625E+02 0.560E+02 -.143E+02 0.675E+02 -.584E+02 0.576E+00 -.495E+01 0.237E+01 -.584E-04 0.121E-03 0.205E-05
-.709E+01 0.298E+02 0.741E+02 0.794E+01 -.331E+02 -.778E+02 -.117E+01 0.349E+01 0.363E+01 -.783E-05 -.294E-04 -.531E-04
0.434E+02 -.498E+02 0.408E+01 -.471E+02 0.518E+02 -.588E+01 0.435E+01 -.228E+01 0.190E+01 -.651E-04 0.423E-04 -.690E-04
-.471E+02 -.484E+02 -.355E+02 0.506E+02 0.522E+02 0.367E+02 -.361E+01 -.399E+01 -.138E+01 0.103E-03 0.144E-04 -.618E-04
0.546E+01 0.321E+01 -.776E+02 -.687E+01 -.560E+01 0.820E+02 0.153E+01 0.237E+01 -.462E+01 0.179E-04 -.287E-04 -.182E-04
0.342E+01 0.875E+01 -.773E+02 -.830E+00 -.106E+02 0.819E+02 -.258E+01 0.171E+01 -.458E+01 -.843E-04 -.225E-04 0.418E-04
0.501E+02 -.652E+02 -.302E+02 -.520E+02 0.708E+02 0.312E+02 0.180E+01 -.535E+01 -.998E+00 -.892E-04 0.533E-04 -.382E-04
0.837E+02 0.203E+02 -.155E+02 -.880E+02 -.235E+02 0.146E+02 0.441E+01 0.319E+01 0.917E+00 -.122E-03 -.129E-04 0.210E-04
-.798E+02 0.156E+02 0.376E+02 0.880E+02 -.163E+02 -.397E+02 -.615E+01 -.578E-01 0.158E+01 0.130E-03 -.444E-04 0.221E-05
0.120E+02 -.104E+02 0.688E+02 -.146E+02 0.130E+02 -.731E+02 0.246E+01 -.312E+01 0.384E+01 0.841E-04 -.250E-04 0.200E-04
0.884E+01 0.536E+02 0.191E+02 -.103E+02 -.565E+02 -.184E+02 0.205E+01 0.444E+01 -.249E+00 0.582E-04 -.698E-04 0.461E-04
-.116E+02 -.256E+02 -.671E+02 0.988E+01 0.298E+02 0.717E+02 0.158E+01 -.406E+01 -.371E+01 0.861E-04 0.227E-05 0.259E-04
-.893E+02 0.822E+01 -.192E+02 0.982E+02 -.853E+01 0.192E+02 -.642E+01 -.187E+00 0.126E+00 0.134E-03 -.324E-04 0.836E-05
-.264E+01 0.500E+02 -.374E+02 0.559E+00 -.546E+02 0.386E+02 0.194E+01 0.480E+01 -.170E+01 0.680E-04 -.691E-04 -.120E-04
-.889E+01 0.313E+02 -.626E+02 0.119E+02 -.317E+02 0.665E+02 -.338E+01 0.230E+00 -.419E+01 -.663E-04 -.629E-04 0.129E-04
0.190E+02 0.714E+02 0.233E+02 -.185E+02 -.763E+02 -.261E+02 -.394E+00 0.461E+01 0.304E+01 -.636E-04 -.111E-03 0.303E-04
0.819E+02 0.177E+02 -.331E+02 -.872E+02 -.172E+02 0.350E+02 0.521E+01 -.547E+00 -.168E+01 -.108E-03 -.477E-04 0.350E-04
0.256E+02 0.532E+02 0.591E+02 -.253E+02 -.580E+02 -.626E+02 -.358E+00 0.460E+01 0.317E+01 -.108E-03 -.514E-05 -.125E-04
0.188E+02 -.425E+02 0.608E+02 -.174E+02 0.464E+02 -.636E+02 -.176E+01 -.429E+01 0.285E+01 -.112E-03 0.613E-04 -.551E-04
0.894E+02 -.708E+01 0.609E+01 -.948E+02 0.793E+01 -.464E+01 0.523E+01 -.778E+00 -.157E+01 -.137E-03 0.239E-04 -.157E-04
-.106E+03 -.600E+02 0.165E+02 0.111E+03 0.653E+02 -.162E+02 -.586E+01 -.546E+01 -.287E+00 0.104E-03 0.526E-04 0.258E-04
-.461E+02 -.435E+02 0.598E+01 0.484E+02 0.512E+02 -.747E+01 -.166E+01 -.742E+01 0.791E+00 0.103E-03 0.508E-04 0.382E-05
-----------------------------------------------------------------------------------------------
0.171E+02 0.982E+01 -.303E+02 -.256E-12 0.639E-13 -.799E-14 -.171E+02 -.982E+01 0.303E+02 0.110E-02 0.570E-03 -.543E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82885 5.09416 5.37080 -0.473887 0.065746 -0.148937
7.30380 5.62047 5.12913 1.585616 -0.268461 -0.115149
6.31708 4.58670 6.38707 0.376355 -0.368714 -0.586971
5.85895 5.80249 3.98355 0.528403 -0.436180 -0.485558
7.33168 7.85278 6.73543 -0.583429 0.466145 0.235685
3.29433 6.43461 7.13864 0.066945 0.029622 0.048298
8.70094 1.41936 3.94563 -2.059999 2.215951 0.964686
9.08021 1.79356 6.39297 -2.163447 1.828003 -1.124159
3.36484 2.70502 5.80201 0.510765 0.700736 -0.345793
2.85301 4.01369 3.76518 0.766930 0.240286 0.659385
3.72699 3.84394 4.94308 -0.171967 0.066539 0.032426
8.54163 2.39535 5.11446 -0.911800 -4.819322 1.106878
7.95972 6.95786 5.82967 0.027711 0.541913 0.085239
4.17153 6.47851 6.02057 -0.320132 0.080378 0.081144
8.73442 5.02260 4.30954 -1.161192 0.766171 0.691527
6.41074 4.86937 7.42727 -0.037798 0.332140 0.477960
6.58415 3.52903 6.31643 0.022653 -0.334922 -0.171211
5.73851 6.77900 3.51431 -0.306817 0.109802 -0.061121
6.10923 5.04315 3.21387 -0.315334 0.128888 -0.073812
6.40751 8.33886 6.31160 0.617443 -0.331299 0.103603
8.05465 8.64521 7.00422 -0.094021 -0.152794 -0.121018
7.02283 7.35146 7.67861 0.114559 -0.026145 -0.224969
3.81390 6.08466 8.04693 0.003738 -0.106452 0.064683
2.94911 7.45440 7.32897 -0.150347 0.187513 0.043493
2.41673 5.78947 6.95160 0.040930 0.006566 0.014965
9.71458 1.39452 3.68485 2.016691 -0.768541 -0.570029
8.21009 2.00941 3.15803 -0.154823 -0.565722 -0.511279
8.21827 0.38098 4.03548 0.545863 1.473511 0.366574
8.78921 2.54908 7.11398 -0.089953 0.084093 0.928654
10.12110 1.80067 6.37729 2.428004 -0.495824 0.084599
8.67827 0.81639 6.71261 -0.135212 0.178241 -0.510017
4.06237 2.66491 6.67108 -0.406326 -0.131696 -0.378782
3.43779 1.78519 5.20147 0.036988 -0.255275 0.173650
2.32301 2.81422 6.14257 -0.085121 -0.119884 0.244758
2.91618 3.11202 3.14507 -0.098303 -0.134018 -0.287396
3.21395 4.89350 3.18989 -0.285896 -0.339899 0.066181
1.80855 4.16681 4.07806 -0.167233 0.074701 -0.119911
9.43751 5.70352 4.35915 -0.203961 -0.198437 0.066874
8.79737 3.36089 5.00233 0.687406 0.276640 -0.705150
-----------------------------------------------------------------------------------
total drift: 0.000730 0.000507 -0.024155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -209.9510625424 eV
energy without entropy= -209.9626593584 energy(sigma->0) = -209.95492815
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.8 %
volume of typ 2: 1.0 %
volume of typ 3: 0.2 %
volume of typ 4: 0.3 %
volume of typ 5: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.674 0.984 0.320 1.978
2 0.674 0.933 0.309 1.917
3 0.674 1.495 0.014 2.183
4 0.674 1.499 0.014 2.187
5 0.663 1.437 0.040 2.140
6 0.667 1.454 0.041 2.162
7 0.667 1.459 0.031 2.156
8 0.673 1.494 0.033 2.200
9 0.668 1.466 0.034 2.168
10 0.669 1.469 0.033 2.172
11 0.950 2.199 0.020 3.168
12 0.956 2.170 0.022 3.147
13 1.239 2.941 0.012 4.192
14 1.245 2.926 0.013 4.184
15 1.249 2.912 0.010 4.171
16 0.163 0.002 0.000 0.165
17 0.158 0.002 0.000 0.161
18 0.160 0.002 0.000 0.163
19 0.157 0.002 0.000 0.159
20 0.161 0.002 0.000 0.163
21 0.166 0.002 0.000 0.168
22 0.165 0.002 0.000 0.167
23 0.167 0.002 0.000 0.169
24 0.169 0.002 0.000 0.171
25 0.166 0.002 0.000 0.168
26 0.179 0.003 0.000 0.181
27 0.166 0.002 0.000 0.169
28 0.155 0.002 0.000 0.156
29 0.170 0.002 0.000 0.173
30 0.180 0.003 0.000 0.183
31 0.164 0.002 0.000 0.166
32 0.162 0.002 0.000 0.164
33 0.166 0.002 0.000 0.169
34 0.167 0.002 0.000 0.169
35 0.167 0.002 0.000 0.169
36 0.163 0.002 0.000 0.165
37 0.166 0.002 0.000 0.169
38 0.152 0.006 0.000 0.158
39 0.162 0.005 0.000 0.167
--------------------------------------------------
tot 16.29 26.90 0.95 44.14
total amount of memory used by VASP MPI-rank0 202611. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4273. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 97025. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 339.276
User time (sec): 282.620
System time (sec): 56.656
Elapsed time (sec): 341.266
Maximum memory used (kb): 696428.
Average memory used (kb): N/A
Minor page faults: 213189
Major page faults: 0
Voluntary context switches: 23472