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 2024.07.14 09:05:47
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.32
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.706 0.031 0.636- 44 1.03 41 1.72 25 1.76
2 0.981 0.676 0.634- 45 1.04 42 1.73 26 1.75
3 0.325 0.302 0.633- 46 1.03 27 1.68 40 1.74
4 0.299 0.978 0.300- 47 1.02 28 1.72 38 1.73
5 0.024 0.321 0.300- 48 1.02 29 1.72 39 1.73
6 0.681 0.703 0.300- 49 1.02 30 1.72 37 1.73
7 0.708 0.039 0.502- 35 1.74 31 1.74 41 1.75
8 0.966 0.668 0.502- 32 1.74 36 1.75 42 1.75
9 0.333 0.297 0.501- 33 1.74 34 1.74 40 1.75
10 0.297 0.965 0.433- 34 1.74 38 1.75 32 1.75
11 0.037 0.332 0.433- 33 1.73 35 1.74 39 1.75
12 0.670 0.705 0.433- 36 1.74 37 1.75 31 1.75
13 0.700 0.035 0.367- 35 1.74 37 1.74 29 1.74
14 0.968 0.666 0.367- 36 1.74 38 1.74 30 1.74
15 0.337 0.303 0.367- 34 1.74 39 1.74 28 1.74
16 0.301 0.967 0.568- 40 1.72 32 1.74 26 1.79
17 0.036 0.337 0.567- 27 1.71 41 1.75 33 1.76
18 0.673 0.708 0.568- 42 1.73 31 1.73 25 1.79
19 0.335 0.668 0.359- 39 1.74 38 1.74 37 1.74
20 0.669 0.336 0.576- 40 1.74 41 1.74 42 1.75
21 0.336 0.668 0.502- 33 1.73 32 1.74 31 1.74
22 0.668 0.334 0.434- 36 1.73 35 1.73 34 1.73
23 0.341 0.676 0.647- 27 1.70 26 1.80 25 1.84
24 0.668 0.334 0.290- 30 1.74 29 1.74 28 1.74
25 0.616 0.769 0.642- 1 1.76 18 1.79 23 1.84
26 0.241 0.846 0.641- 2 1.75 16 1.79 23 1.80
27 0.195 0.427 0.629- 3 1.68 23 1.70 17 1.71
28 0.409 0.239 0.298- 50 1.49 4 1.72 24 1.74 15 1.74
29 0.764 0.170 0.298- 51 1.49 5 1.72 24 1.74 13 1.74
30 0.832 0.594 0.298- 52 1.49 6 1.72 24 1.74 14 1.74
31 0.599 0.776 0.501- 18 1.73 21 1.74 7 1.74 12 1.75
32 0.229 0.823 0.501- 16 1.74 8 1.74 21 1.74 10 1.75
33 0.182 0.408 0.499- 21 1.73 11 1.73 9 1.74 17 1.76
34 0.406 0.228 0.434- 22 1.73 15 1.74 10 1.74 9 1.74
35 0.774 0.179 0.434- 22 1.73 13 1.74 11 1.74 7 1.74
36 0.824 0.596 0.434- 22 1.73 14 1.74 12 1.74 8 1.75
37 0.597 0.773 0.365- 6 1.73 13 1.74 19 1.74 12 1.75
38 0.229 0.824 0.365- 4 1.73 14 1.74 19 1.74 10 1.75
39 0.178 0.405 0.365- 5 1.73 15 1.74 19 1.74 11 1.75
40 0.407 0.227 0.569- 16 1.72 20 1.74 3 1.74 9 1.75
41 0.773 0.179 0.570- 1 1.72 20 1.74 7 1.75 17 1.75
42 0.826 0.600 0.570- 18 1.73 2 1.73 20 1.75 8 1.75
43 0.045 0.246 0.801- 54 1.47 55 1.48 53 1.56
44 0.662 0.089 0.671- 1 1.03
45 0.903 0.614 0.675- 2 1.04
46 0.424 0.342 0.670- 3 1.03
47 0.302 0.907 0.261- 4 1.02
48 0.095 0.396 0.261- 5 1.02
49 0.606 0.698 0.261- 6 1.02
50 0.336 0.308 0.245- 28 1.49
51 0.695 0.029 0.245- 29 1.49
52 0.973 0.666 0.245- 30 1.49
53 0.879 0.299 0.783- 43 1.56
54 0.927 0.050 0.833- 43 1.47
55 0.184 0.405 0.844- 43 1.48
56 0.222 0.088 0.757-
LATTYP: Found a hexagonal cell.
ALAT = 7.6100300000
C/A-ratio = 2.8547837525
Lattice vectors:
A1 = ( 7.6100300000, 0.0000000000, 0.0000000000)
A2 = ( -3.8050150000, 6.5904793000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.7249900000)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The constrained 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 : 1089.5896
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 0.000000000
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
length of vectors
7.610030000 7.610029997 21.724990000 0.151734032 0.151734032 0.046029941
position of ions in fractional coordinates (direct lattice)
0.705947330 0.030743270 0.635532040
0.981273290 0.675961760 0.634130290
0.325318070 0.302254530 0.633436900
0.298738660 0.978338280 0.300345980
0.023986380 0.320914740 0.300355590
0.681305940 0.703402430 0.300386570
0.707576380 0.039090400 0.501873290
0.966286110 0.668485850 0.501652420
0.333079740 0.297008580 0.501458100
0.297101080 0.965481040 0.432815510
0.037096330 0.332314780 0.432819130
0.670253590 0.705465050 0.432857780
0.699950770 0.034702370 0.366994220
0.967736350 0.665809630 0.366990380
0.336663270 0.302514930 0.366954440
0.301370360 0.967494410 0.567703090
0.036042490 0.336722610 0.567033190
0.672855160 0.707607380 0.568151570
0.334768280 0.667661860 0.358654950
0.668567760 0.336283190 0.575503820
0.336337140 0.668360570 0.501511350
0.668175320 0.334434480 0.433843740
0.341341420 0.676269630 0.647314100
0.668078860 0.334225760 0.290284870
0.615645490 0.768911700 0.642348530
0.241149740 0.846116170 0.641304520
0.195304910 0.427068020 0.629075200
0.408727220 0.238747050 0.298151480
0.763549620 0.170361200 0.298166280
0.831899150 0.593551750 0.298192010
0.599173670 0.775868820 0.501228900
0.228713080 0.823170860 0.500800720
0.181596870 0.407757390 0.499259550
0.406483340 0.228398120 0.433830230
0.774185000 0.178770060 0.433846240
0.823811800 0.596108010 0.433861090
0.596975330 0.773216710 0.364742880
0.229204750 0.824307020 0.364728910
0.178151980 0.405468780 0.364711920
0.406774740 0.226871680 0.568986950
0.772922070 0.178582880 0.570170010
0.825758540 0.599565790 0.570045960
0.045209710 0.245553640 0.800857350
0.661585200 0.089019490 0.670928190
0.902764720 0.613906600 0.674680040
0.424091340 0.342040170 0.670244610
0.302426270 0.907377600 0.260933530
0.094801710 0.395610940 0.260933500
0.605671430 0.698400640 0.261065760
0.336125490 0.307601880 0.244740440
0.694736340 0.028809180 0.244792120
0.973406160 0.666212910 0.244802850
0.879325720 0.299240310 0.783381280
0.926726660 0.050490440 0.833216660
0.184453780 0.405406300 0.844017690
0.222061630 0.087974060 0.757142520
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
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065702763 0.037933508 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.075867016 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046029941 0.000000000 0.000000000 1.000000000
Length of vectors
0.075867016 0.075867016 0.046029941
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065703 0.037934 0.000000 1.000000
0.000000 0.075867 0.000000 1.000000
0.065703 0.113801 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 135
number of dos NEDOS = 301 number of ions NIONS = 56
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 172800
max r-space proj IRMAX = 3025 max aug-charges IRDMAX= 5501
dimension x,y,z NGX = 40 NGY = 40 NGZ = 108
dimension x,y,z NGXF= 80 NGYF= 80 NGZF= 216
support grid NGXF= 80 NGYF= 80 NGZF= 216
ions per type = 24 19 13
NGX,Y,Z is equivalent to a cutoff of 8.74, 8.74, 8.26 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.48, 17.48, 16.53 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. 12.41 12.41 35.43*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.132E-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 = 14.00 28.09 1.00
Ionic Valenz
ZVAL = 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 209.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.46 131.30
Fermi-wavevector in a.u.,A,eV,Ry = 0.944139 1.784164 12.128212 0.891398
Thomas-Fermi vector in A = 2.071915
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 30
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 : 1089.59
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 0.000000000
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
length of vectors
7.610030000 7.610029997 21.724990000 0.151734032 0.151734032 0.046029941
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06570276 0.03793351 0.00000000 0.250
0.00000000 0.07586702 0.00000000 0.250
0.06570276 0.11380052 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 -0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.70594733 0.03074327 0.63553204
0.98127329 0.67596176 0.63413029
0.32531807 0.30225453 0.63343690
0.29873866 0.97833828 0.30034598
0.02398638 0.32091474 0.30035559
0.68130594 0.70340243 0.30038657
0.70757638 0.03909040 0.50187329
0.96628611 0.66848585 0.50165242
0.33307974 0.29700858 0.50145810
0.29710108 0.96548104 0.43281551
0.03709633 0.33231478 0.43281913
0.67025359 0.70546505 0.43285778
0.69995077 0.03470237 0.36699422
0.96773635 0.66580963 0.36699038
0.33666327 0.30251493 0.36695444
0.30137036 0.96749441 0.56770309
0.03604249 0.33672261 0.56703319
0.67285516 0.70760738 0.56815157
0.33476828 0.66766186 0.35865495
0.66856776 0.33628319 0.57550382
0.33633714 0.66836057 0.50151135
0.66817532 0.33443448 0.43384374
0.34134142 0.67626963 0.64731410
0.66807886 0.33422576 0.29028487
0.61564549 0.76891170 0.64234853
0.24114974 0.84611617 0.64130452
0.19530491 0.42706802 0.62907520
0.40872722 0.23874705 0.29815148
0.76354962 0.17036120 0.29816628
0.83189915 0.59355175 0.29819201
0.59917367 0.77586882 0.50122890
0.22871308 0.82317086 0.50080072
0.18159687 0.40775739 0.49925955
0.40648334 0.22839812 0.43383023
0.77418500 0.17877006 0.43384624
0.82381180 0.59610801 0.43386109
0.59697533 0.77321671 0.36474288
0.22920475 0.82430702 0.36472891
0.17815198 0.40546878 0.36471192
0.40677474 0.22687168 0.56898695
0.77292207 0.17858288 0.57017001
0.82575854 0.59956579 0.57004596
0.04520971 0.24555364 0.80085735
0.66158520 0.08901949 0.67092819
0.90276472 0.61390660 0.67468004
0.42409134 0.34204017 0.67024461
0.30242627 0.90737760 0.26093353
0.09480171 0.39561094 0.26093350
0.60567143 0.69840064 0.26106576
0.33612549 0.30760188 0.24474044
0.69473634 0.02880918 0.24479212
0.97340616 0.66621291 0.24480285
0.87932572 0.29924031 0.78338128
0.92672666 0.05049044 0.83321666
0.18445378 0.40540630 0.84401769
0.22206163 0.08797406 0.75714252
position of ions in cartesian coordinates (Angst):
5.25530176 0.20261288 13.80692721
4.89547454 4.45491199 13.77647421
1.32559725 1.99200222 13.76141032
-1.44918167 6.44771818 6.52501341
-1.03854833 2.11498195 6.52522219
2.50830185 4.63575915 6.52589523
5.23593792 0.25762447 10.90319221
4.80986760 4.40564216 10.89839381
1.40462471 1.95742890 10.89417221
-1.41272171 6.36298281 9.40291263
-0.98215854 2.19011368 9.40299127
2.41634483 4.64935281 9.40383094
5.19460332 0.22870525 7.97294576
4.83108703 4.38800458 7.97286234
1.41094374 1.99371838 7.97208154
-1.38789326 6.37625188 12.33334395
-1.00695015 2.21916339 12.31879038
2.42799126 4.66347179 12.34308718
0.00713326 4.40021167 7.79177520
3.80825813 2.21626740 12.50281473
0.01641373 4.40481650 10.89532906
3.81230602 2.20408352 9.42525091
0.02440236 4.45694100 14.06289235
3.81236614 2.20270795 6.30643590
1.75936010 5.06749664 13.95501539
-1.38432796 5.57631110 13.93233428
-0.13872400 2.81458295 13.66665243
2.20199030 1.57345749 6.47733792
5.16240859 1.12276196 6.47765945
4.07230418 3.91179052 6.47821844
1.60753711 5.11334740 10.88919284
-1.39166407 5.42509051 10.87989063
-0.16956536 2.68731664 10.84640873
2.22429214 1.50525308 9.42495741
5.21134832 1.17818038 9.42530523
4.00103259 3.92863750 9.42562784
1.60089899 5.09586872 7.92403542
-1.39224555 5.43257835 7.92373192
-0.18707288 2.67223360 7.92336281
2.23231783 1.49519311 12.36123580
5.20244960 1.17694677 12.38693777
4.00269044 3.95142593 12.38424278
-0.59028803 1.61831618 17.39861792
4.69596272 0.58668111 14.57590822
4.53414278 4.04593874 14.65741712
1.92587984 2.25420866 14.56105745
-1.15111239 5.98005329 5.66877833
-0.78386170 2.60726571 5.66877768
1.95175284 4.60279496 5.67165103
1.38749530 2.02724382 5.31698361
5.17734503 0.18986630 5.31810636
4.87269996 4.39066239 5.31833947
5.55308124 1.97213707 17.01895047
6.86030080 0.33275620 18.10162361
-0.13887825 2.67182183 18.33627588
1.35515305 0.57979122 16.44891368
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19847
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 19758
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19758
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 19758
maximum and minimum number of plane-waves per node : 19847 19758
maximum number of plane-waves: 19847
maximum index in each direction:
IXMAX= 12 IYMAX= 12 IZMAX= 35
IXMIN= -12 IYMIN= -12 IZMIN= -35
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 50 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 152040. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10071. kBytes
fftplans : 16448. kBytes
grid : 37004. kBytes
one-center: 172. kBytes
wavefun : 58345. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 25 NGZ = 71
(NGX = 80 NGY = 80 NGZ =216)
gives a total of 44375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 209.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2897
Maximum index for augmentation-charges 1791 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1125
total energy-change (2. order) : 0.1352427E+04 (-0.7859926E+04)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -41826.30264750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76966456
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = 0.00539917
eigenvalues EBANDS = -421.05817603
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1352.42698305 eV
energy without entropy = 1352.42158388 energy(sigma->0) = 1352.42518333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.1568285E+04 (-0.1521059E+04)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -41826.30264750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76966456
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03327885
eigenvalues EBANDS = -1989.30440368
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.85792262 eV
energy without entropy = -215.82464378 energy(sigma->0) = -215.84682967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.2133195E+03 (-0.2119656E+03)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -41826.30264750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76966456
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03756285
eigenvalues EBANDS = -2202.61964381
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.17744674 eV
energy without entropy = -429.13988390 energy(sigma->0) = -429.16492580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.8281283E+01 (-0.8260181E+01)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -41826.30264750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76966456
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03522675
eigenvalues EBANDS = -2210.90326252
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.45872937 eV
energy without entropy = -437.42350262 energy(sigma->0) = -437.44698712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) :-0.2409211E+00 (-0.2407040E+00)
number of electron 209.0000015 magnetization
augmentation part 5.2427975 magnetization
Broyden mixing:
rms(total) = 0.50961E+01 rms(broyden)= 0.50942E+01
rms(prec ) = 0.53919E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -41826.30264750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76966456
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03534434
eigenvalues EBANDS = -2211.14406606
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.69965049 eV
energy without entropy = -437.66430615 energy(sigma->0) = -437.68786904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) : 0.5296718E+02 (-0.2129290E+02)
number of electron 209.0000013 magnetization
augmentation part 2.5530177 magnetization
Broyden mixing:
rms(total) = 0.23338E+01 rms(broyden)= 0.23330E+01
rms(prec ) = 0.23768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42269.35920016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.74953628
PAW double counting = 14164.77100631 -13864.11722862
entropy T*S EENTRO = 0.01539496
eigenvalues EBANDS = -1737.23139650
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.73247018 eV
energy without entropy = -384.74786513 energy(sigma->0) = -384.73760183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) : 0.9177977E+00 (-0.1353783E+01)
number of electron 209.0000014 magnetization
augmentation part 2.2234239 magnetization
Broyden mixing:
rms(total) = 0.11766E+01 rms(broyden)= 0.11764E+01
rms(prec ) = 0.12159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
1.2949 1.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42373.79322243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44417330
PAW double counting = 22194.72357613 -21895.81864463
entropy T*S EENTRO = -0.02697482
eigenvalues EBANDS = -1635.78299755
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81467243 eV
energy without entropy = -383.78769761 energy(sigma->0) = -383.80568082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.8700867E-01 (-0.1440798E+01)
number of electron 209.0000012 magnetization
augmentation part 2.2968496 magnetization
Broyden mixing:
rms(total) = 0.65603E+00 rms(broyden)= 0.65592E+00
rms(prec ) = 0.73927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.8988 1.1983 0.6897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42425.95946033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.38510857
PAW double counting = 26492.49480108 -26194.71662067
entropy T*S EENTRO = -0.03314324
eigenvalues EBANDS = -1584.51178406
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.90168109 eV
energy without entropy = -383.86853785 energy(sigma->0) = -383.89063334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1251
total energy-change (2. order) : 0.7457339E+00 (-0.6972089E+00)
number of electron 209.0000013 magnetization
augmentation part 2.2995918 magnetization
Broyden mixing:
rms(total) = 0.22723E+00 rms(broyden)= 0.22714E+00
rms(prec ) = 0.24971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
2.3631 1.0620 1.0620 0.5635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42461.26174224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.70608168
PAW double counting = 28680.50290068 -28383.27033987
entropy T*S EENTRO = -0.03046646
eigenvalues EBANDS = -1549.24179858
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15594723 eV
energy without entropy = -383.12548077 energy(sigma->0) = -383.14579174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) : 0.7165056E-01 (-0.3868604E-01)
number of electron 209.0000013 magnetization
augmentation part 2.2909263 magnetization
Broyden mixing:
rms(total) = 0.84689E-01 rms(broyden)= 0.84672E-01
rms(prec ) = 0.96409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
2.3327 1.1653 0.9704 0.9704 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42491.17820238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.79011205
PAW double counting = 29952.62700890 -29655.69580039
entropy T*S EENTRO = -0.02057714
eigenvalues EBANDS = -1520.04625528
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08429667 eV
energy without entropy = -383.06371953 energy(sigma->0) = -383.07743763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1287
total energy-change (2. order) : 0.5085073E-02 (-0.6352864E-02)
number of electron 209.0000013 magnetization
augmentation part 2.2825787 magnetization
Broyden mixing:
rms(total) = 0.58493E-01 rms(broyden)= 0.58478E-01
rms(prec ) = 0.67473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
2.0320 2.0320 1.0155 1.0155 0.6051 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42498.02237324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.96713038
PAW double counting = 29939.73314711 -29642.77861934
entropy T*S EENTRO = -0.01487822
eigenvalues EBANDS = -1513.40303586
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07921160 eV
energy without entropy = -383.06433338 energy(sigma->0) = -383.07425219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.1366906E-02 (-0.2228593E-02)
number of electron 209.0000013 magnetization
augmentation part 2.2828013 magnetization
Broyden mixing:
rms(total) = 0.35290E-01 rms(broyden)= 0.35281E-01
rms(prec ) = 0.43825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.1964 2.1964 1.0315 1.0315 1.0379 0.6531 0.6531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42505.79926009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.08810126
PAW double counting = 29825.45889120 -29528.46322188
entropy T*S EENTRO = -0.02021648
eigenvalues EBANDS = -1505.78155627
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07784469 eV
energy without entropy = -383.05762821 energy(sigma->0) = -383.07110587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.2014352E-02 (-0.1041862E-02)
number of electron 209.0000013 magnetization
augmentation part 2.2818298 magnetization
Broyden mixing:
rms(total) = 0.20919E-01 rms(broyden)= 0.20912E-01
rms(prec ) = 0.28446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.6054 2.6054 1.0745 1.0745 1.0622 1.0622 0.6101 0.6101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42511.88768485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.18229673
PAW double counting = 29819.69362218 -29522.69530119
entropy T*S EENTRO = -0.01593485
eigenvalues EBANDS = -1499.79224592
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07583034 eV
energy without entropy = -383.05989549 energy(sigma->0) = -383.07051873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) : 0.1009660E-02 (-0.7827563E-03)
number of electron 209.0000013 magnetization
augmentation part 2.2819943 magnetization
Broyden mixing:
rms(total) = 0.16413E-01 rms(broyden)= 0.16403E-01
rms(prec ) = 0.22692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
2.5712 2.5712 1.2197 1.2197 1.0113 1.0113 0.9507 0.5790 0.5790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42518.31607243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.25932595
PAW double counting = 29759.36551011 -29462.34925967
entropy T*S EENTRO = -0.01994558
eigenvalues EBANDS = -1493.45379662
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07482068 eV
energy without entropy = -383.05487510 energy(sigma->0) = -383.06817215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2642719E-03 (-0.2857261E-03)
number of electron 209.0000013 magnetization
augmentation part 2.2823874 magnetization
Broyden mixing:
rms(total) = 0.58591E-02 rms(broyden)= 0.58512E-02
rms(prec ) = 0.11517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
2.9148 2.5444 1.4702 1.0407 1.0407 1.1199 1.1199 0.9067 0.5748 0.5748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42520.95714003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.27521360
PAW double counting = 29767.73741398 -29470.72423718
entropy T*S EENTRO = -0.01761564
eigenvalues EBANDS = -1490.82813725
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07508495 eV
energy without entropy = -383.05746932 energy(sigma->0) = -383.06921307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1692987E-02 (-0.7969574E-04)
number of electron 209.0000013 magnetization
augmentation part 2.2824481 magnetization
Broyden mixing:
rms(total) = 0.42194E-02 rms(broyden)= 0.42185E-02
rms(prec ) = 0.72238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
3.3625 2.5317 2.0204 1.1813 1.1813 1.0085 1.0085 1.0562 0.7974 0.5753
0.5753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42525.75775564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.30818783
PAW double counting = 29752.18298861 -29455.16577880
entropy T*S EENTRO = -0.01769505
eigenvalues EBANDS = -1486.06614246
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07677794 eV
energy without entropy = -383.05908289 energy(sigma->0) = -383.07087959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.1527585E-02 (-0.3037576E-04)
number of electron 209.0000013 magnetization
augmentation part 2.2823363 magnetization
Broyden mixing:
rms(total) = 0.31913E-02 rms(broyden)= 0.31908E-02
rms(prec ) = 0.48294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
4.1580 2.5149 2.5149 1.2063 1.2063 0.9827 0.9827 1.0644 1.0644 0.9118
0.5758 0.5758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42528.25880864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31858815
PAW double counting = 29752.86570927 -29455.84800391
entropy T*S EENTRO = -0.01790383
eigenvalues EBANDS = -1483.57730413
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07830553 eV
energy without entropy = -383.06040170 energy(sigma->0) = -383.07233758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.1656845E-02 (-0.2270851E-04)
number of electron 209.0000013 magnetization
augmentation part 2.2824518 magnetization
Broyden mixing:
rms(total) = 0.18750E-02 rms(broyden)= 0.18741E-02
rms(prec ) = 0.27243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
5.0679 2.6713 2.4844 1.6784 1.1135 1.1135 0.9675 0.9675 1.1115 1.0402
0.8599 0.5759 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42530.00122131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31941584
PAW double counting = 29758.48428488 -29461.46641007
entropy T*S EENTRO = -0.01767903
eigenvalues EBANDS = -1481.83777025
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07996237 eV
energy without entropy = -383.06228334 energy(sigma->0) = -383.07406936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1125
total energy-change (2. order) :-0.8218059E-03 (-0.7230918E-05)
number of electron 209.0000013 magnetization
augmentation part 2.2822985 magnetization
Broyden mixing:
rms(total) = 0.12257E-02 rms(broyden)= 0.12253E-02
rms(prec ) = 0.17052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
5.8148 2.8175 2.5166 1.9268 1.1313 1.1313 1.0258 1.0258 1.0098 1.0098
0.8629 0.8629 0.5759 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42530.57110273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31894086
PAW double counting = 29759.76681387 -29462.74846520
entropy T*S EENTRO = -0.01783571
eigenvalues EBANDS = -1481.26855282
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08078418 eV
energy without entropy = -383.06294846 energy(sigma->0) = -383.07483894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.4476821E-03 (-0.2375876E-05)
number of electron 209.0000013 magnetization
augmentation part 2.2822971 magnetization
Broyden mixing:
rms(total) = 0.78980E-03 rms(broyden)= 0.78975E-03
rms(prec ) = 0.10970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7155
6.9015 3.2052 2.4912 2.0894 1.5755 1.1341 1.1341 1.1746 1.1746 0.9807
0.9807 0.8694 0.8694 0.5759 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42530.77127595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31690873
PAW double counting = 29760.75572053 -29463.73733589
entropy T*S EENTRO = -0.01780055
eigenvalues EBANDS = -1481.06686629
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08123186 eV
energy without entropy = -383.06343131 energy(sigma->0) = -383.07529834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.3769854E-03 (-0.3256760E-05)
number of electron 209.0000013 magnetization
augmentation part 2.2822941 magnetization
Broyden mixing:
rms(total) = 0.48976E-03 rms(broyden)= 0.48954E-03
rms(prec ) = 0.63554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
7.5343 3.5536 2.4657 2.4657 1.5096 1.1923 1.1923 1.2002 1.2002 0.9870
0.9870 0.5759 0.5759 0.9794 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42530.89087401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31502452
PAW double counting = 29760.78296760 -29463.76478456
entropy T*S EENTRO = -0.01775659
eigenvalues EBANDS = -1480.94560336
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08160884 eV
energy without entropy = -383.06385225 energy(sigma->0) = -383.07568998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.9112086E-04 (-0.7187672E-06)
number of electron 209.0000013 magnetization
augmentation part 2.2822756 magnetization
Broyden mixing:
rms(total) = 0.31018E-03 rms(broyden)= 0.30999E-03
rms(prec ) = 0.37466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7588
7.7584 3.6253 2.5734 2.5734 1.7258 1.2854 1.2854 1.1506 1.1506 1.0026
1.0026 1.1358 0.5759 0.5759 0.8799 0.8799 0.7184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42530.90768538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31475443
PAW double counting = 29760.33093077 -29463.31274584
entropy T*S EENTRO = -0.01782458
eigenvalues EBANDS = -1480.92854693
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08169996 eV
energy without entropy = -383.06387539 energy(sigma->0) = -383.07575844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3412535E-04 (-0.2832146E-06)
number of electron 209.0000013 magnetization
augmentation part 2.2822670 magnetization
Broyden mixing:
rms(total) = 0.19989E-03 rms(broyden)= 0.19982E-03
rms(prec ) = 0.24275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7655
7.8556 3.8512 2.6626 2.6626 1.9529 1.2260 1.2260 0.5759 0.5759 1.1484
1.1484 1.1622 0.9993 0.9993 0.9771 0.9771 0.8895 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42530.91591519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31483101
PAW double counting = 29759.72850755 -29462.71031003
entropy T*S EENTRO = -0.01780989
eigenvalues EBANDS = -1480.92045510
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08173409 eV
energy without entropy = -383.06392420 energy(sigma->0) = -383.07579746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.1637793E-04 (-0.9949215E-07)
number of electron 209.0000013 magnetization
augmentation part 2.2822742 magnetization
Broyden mixing:
rms(total) = 0.10559E-03 rms(broyden)= 0.10558E-03
rms(prec ) = 0.14219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8247
8.1790 4.5116 2.8948 2.6201 1.8561 1.8561 1.3101 1.3101 1.0816 1.0816
1.1282 1.1282 0.9872 0.9872 0.5759 0.5759 0.8798 0.8798 0.8266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42530.92129076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31482080
PAW double counting = 29759.51529916 -29462.49714299
entropy T*S EENTRO = -0.01781378
eigenvalues EBANDS = -1480.91504045
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08175047 eV
energy without entropy = -383.06393669 energy(sigma->0) = -383.07581254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.9397394E-05 (-0.9290211E-07)
number of electron 209.0000013 magnetization
augmentation part 2.2822742 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34347.61869134
-Hartree energ DENC = -42530.93540343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31488451
PAW double counting = 29759.45321106 -29462.43508154
entropy T*S EENTRO = -0.01780867
eigenvalues EBANDS = -1480.90097936
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08175986 eV
energy without entropy = -383.06395120 energy(sigma->0) = -383.07582364
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -67.9645 2 -67.9919 3 -68.4619 4 -67.8415 5 -67.8537
6 -67.8403 7 -67.7256 8 -67.6701 9 -67.7878 10 -67.6888
11 -67.7927 12 -67.6787 13 -67.6404 14 -67.6195 15 -67.6411
16 -67.6178 17 -68.1344 18 -67.5679 19 -67.5305 20 -67.6252
21 -67.5126 22 -67.4058 23 -68.1368 24 -67.4668 25 -88.6419
26 -88.7546 27 -89.8090 28 -88.8264 29 -88.8265 30 -88.8179
31 -89.1115 32 -89.1144 33 -89.3006 34 -89.1334 35 -89.1461
36 -89.1029 37 -89.0864 38 -89.0850 39 -89.1241 40 -89.2078
41 -89.2410 42 -89.0731 43 -88.1959 44 -38.7650 45 -38.6327
46 -38.9533 47 -38.9243 48 -38.9355 49 -38.9236 50 -35.6762
51 -35.6742 52 -35.6684 53 -35.4494 54 -35.2546 55 -35.5810
56 -34.7581
E-fermi : 1.0254 XC(G=0): -5.9443 alpha+bet : -6.4256
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.0114 2.00000
2 -17.4462 2.00000
3 -16.7181 2.00000
4 -16.6158 2.00000
5 -16.5681 2.00000
6 -16.3164 2.00000
7 -16.2045 2.00000
8 -16.0322 2.00000
9 -15.9127 2.00000
10 -15.8590 2.00000
11 -15.7702 2.00000
12 -15.7510 2.00000
13 -15.7195 2.00000
14 -15.6514 2.00000
15 -15.3799 2.00000
16 -15.2960 2.00000
17 -15.2360 2.00000
18 -15.1786 2.00000
19 -14.9499 2.00000
20 -14.8523 2.00000
21 -14.6986 2.00000
22 -14.6105 2.00000
23 -14.5478 2.00000
24 -14.4330 2.00000
25 -9.1531 2.00000
26 -9.1155 2.00000
27 -9.0318 2.00000
28 -8.9930 2.00000
29 -8.4809 2.00000
30 -8.4255 2.00000
31 -8.2835 2.00000
32 -8.1902 2.00000
33 -7.9811 2.00000
34 -7.8728 2.00000
35 -7.8474 2.00000
36 -7.7158 2.00000
37 -7.4837 2.00000
38 -7.4431 2.00000
39 -7.3821 2.00000
40 -7.3772 2.00000
41 -7.3564 2.00000
42 -7.1434 2.00000
43 -6.6326 2.00000
44 -6.5287 2.00000
45 -6.4319 2.00000
46 -6.2802 2.00000
47 -6.2529 2.00000
48 -6.1021 2.00000
49 -5.8125 2.00000
50 -5.7109 2.00000
51 -5.6966 2.00000
52 -5.5780 2.00000
53 -5.5302 2.00000
54 -5.4927 2.00000
55 -5.4569 2.00000
56 -5.3663 2.00000
57 -5.3117 2.00000
58 -5.2920 2.00000
59 -5.2222 2.00000
60 -4.9680 2.00000
61 -4.9275 2.00000
62 -4.8579 2.00000
63 -4.7824 2.00000
64 -4.7752 2.00000
65 -4.5740 2.00000
66 -4.5158 2.00000
67 -4.2567 2.00000
68 -4.2131 2.00000
69 -4.1688 2.00000
70 -3.8616 2.00000
71 -3.8450 2.00000
72 -3.6685 2.00000
73 -3.5949 2.00000
74 -3.5797 2.00000
75 -3.4986 2.00000
76 -3.2619 2.00000
77 -3.2084 2.00000
78 -3.2034 2.00000
79 -3.0920 2.00000
80 -2.9652 2.00000
81 -2.8027 2.00000
82 -2.7672 2.00000
83 -2.4106 2.00000
84 -2.2303 2.00000
85 -2.0385 2.00000
86 -1.8587 2.00000
87 -1.7774 2.00000
88 -1.7131 2.00000
89 -1.6686 2.00000
90 -1.6310 2.00000
91 -1.5998 2.00000
92 -1.5709 2.00000
93 -1.4745 2.00000
94 -1.4381 2.00000
95 -1.4150 2.00000
96 -1.3619 2.00000
97 -1.3404 2.00000
98 -1.3228 2.00000
99 -1.1570 2.00000
100 -1.0768 2.00000
101 -0.8036 2.00000
102 -0.3793 2.00000
103 -0.2664 2.00000
104 0.8103 2.06256
105 0.8329 2.04153
106 1.4469 -0.01112
107 2.4731 -0.00000
108 3.8540 -0.00000
109 4.4728 -0.00000
110 4.6812 -0.00000
111 4.8198 -0.00000
112 4.9151 -0.00000
113 4.9497 -0.00000
114 4.9639 -0.00000
115 5.0829 -0.00000
116 5.2074 -0.00000
117 5.2941 -0.00000
118 5.4291 -0.00000
119 5.4626 -0.00000
120 5.4852 -0.00000
121 5.6045 -0.00000
122 5.6416 -0.00000
123 5.7063 -0.00000
124 5.8086 -0.00000
125 5.8627 -0.00000
126 5.9956 -0.00000
127 6.0214 -0.00000
128 6.0624 -0.00000
129 6.2230 -0.00000
130 6.3018 -0.00000
131 6.4286 0.00000
132 6.5562 0.00000
133 6.6098 0.00000
134 6.7579 0.00000
135 6.8688 0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -17.5794 2.00000
2 -17.4355 2.00000
3 -17.0879 2.00000
4 -16.8994 2.00000
5 -16.7562 2.00000
6 -16.4724 2.00000
7 -16.3524 2.00000
8 -16.2402 2.00000
9 -16.1615 2.00000
10 -16.0426 2.00000
11 -15.6430 2.00000
12 -15.5951 2.00000
13 -15.4768 2.00000
14 -15.3450 2.00000
15 -15.2374 2.00000
16 -15.1836 2.00000
17 -14.9425 2.00000
18 -14.8827 2.00000
19 -14.8656 2.00000
20 -14.7089 2.00000
21 -14.6875 2.00000
22 -14.6633 2.00000
23 -14.6131 2.00000
24 -14.5650 2.00000
25 -9.3974 2.00000
26 -9.1774 2.00000
27 -9.0710 2.00000
28 -8.9277 2.00000
29 -8.6917 2.00000
30 -8.6726 2.00000
31 -8.6312 2.00000
32 -8.3568 2.00000
33 -8.1739 2.00000
34 -7.9957 2.00000
35 -7.8705 2.00000
36 -7.7084 2.00000
37 -7.6075 2.00000
38 -7.4459 2.00000
39 -7.3257 2.00000
40 -7.2480 2.00000
41 -7.0617 2.00000
42 -6.9446 2.00000
43 -6.8851 2.00000
44 -6.5751 2.00000
45 -6.5276 2.00000
46 -6.4087 2.00000
47 -6.1484 2.00000
48 -6.0228 2.00000
49 -5.8799 2.00000
50 -5.8584 2.00000
51 -5.6677 2.00000
52 -5.4789 2.00000
53 -5.4374 2.00000
54 -5.3154 2.00000
55 -5.2503 2.00000
56 -5.2367 2.00000
57 -5.1735 2.00000
58 -5.1007 2.00000
59 -4.9911 2.00000
60 -4.8756 2.00000
61 -4.8137 2.00000
62 -4.7325 2.00000
63 -4.7133 2.00000
64 -4.5878 2.00000
65 -4.5105 2.00000
66 -4.4324 2.00000
67 -4.3598 2.00000
68 -4.1837 2.00000
69 -4.1161 2.00000
70 -3.9432 2.00000
71 -3.8043 2.00000
72 -3.6820 2.00000
73 -3.6310 2.00000
74 -3.5099 2.00000
75 -3.3199 2.00000
76 -3.1670 2.00000
77 -3.0852 2.00000
78 -2.9924 2.00000
79 -2.9571 2.00000
80 -2.8376 2.00000
81 -2.7828 2.00000
82 -2.7191 2.00000
83 -2.5155 2.00000
84 -2.4250 2.00000
85 -2.3057 2.00000
86 -2.2064 2.00000
87 -2.0471 2.00000
88 -1.8915 2.00000
89 -1.8076 2.00000
90 -1.7770 2.00000
91 -1.7116 2.00000
92 -1.6207 2.00000
93 -1.5595 2.00000
94 -1.4224 2.00000
95 -1.3359 2.00000
96 -1.2625 2.00000
97 -1.1990 2.00000
98 -1.0534 2.00000
99 -1.0187 2.00000
100 -0.8934 2.00000
101 -0.8348 2.00000
102 -0.7647 2.00000
103 -0.6726 2.00000
104 0.7660 2.06946
105 1.1088 0.35750
106 1.6669 -0.00006
107 2.5642 -0.00000
108 4.0848 -0.00000
109 4.4779 -0.00000
110 4.6275 -0.00000
111 4.7735 -0.00000
112 4.7988 -0.00000
113 4.9944 -0.00000
114 5.0163 -0.00000
115 5.1190 -0.00000
116 5.2290 -0.00000
117 5.4599 -0.00000
118 5.5051 -0.00000
119 5.5573 -0.00000
120 5.6375 -0.00000
121 5.6873 -0.00000
122 5.7353 -0.00000
123 5.7627 -0.00000
124 5.8686 -0.00000
125 5.9010 -0.00000
126 5.9916 -0.00000
127 6.0112 -0.00000
128 6.0739 -0.00000
129 6.1831 -0.00000
130 6.2014 -0.00000
131 6.2361 -0.00000
132 6.2855 -0.00000
133 6.4409 0.00000
134 6.5275 0.00000
135 6.6445 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -17.6414 2.00000
2 -17.3589 2.00000
3 -17.1259 2.00000
4 -16.8054 2.00000
5 -16.7603 2.00000
6 -16.4844 2.00000
7 -16.3896 2.00000
8 -16.2754 2.00000
9 -16.1023 2.00000
10 -16.0492 2.00000
11 -15.7291 2.00000
12 -15.5834 2.00000
13 -15.4705 2.00000
14 -15.3725 2.00000
15 -15.2171 2.00000
16 -15.1571 2.00000
17 -15.0317 2.00000
18 -14.8926 2.00000
19 -14.7665 2.00000
20 -14.7343 2.00000
21 -14.6740 2.00000
22 -14.6457 2.00000
23 -14.6070 2.00000
24 -14.5590 2.00000
25 -9.3800 2.00000
26 -9.1643 2.00000
27 -9.0819 2.00000
28 -8.9525 2.00000
29 -8.6980 2.00000
30 -8.6720 2.00000
31 -8.5609 2.00000
32 -8.4200 2.00000
33 -8.1391 2.00000
34 -7.9813 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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 135.94927 135.94927 135.94927
Ewald 38831.48215 38850.70398-43334.60124 -17.33883 26.17832 17.81072
Hartree 40811.83788 40821.08296-39101.91370 -6.31883 -3.99144 -3.26221
E(xc) -821.50074 -822.03824 -821.77485 -0.06608 0.02199 -0.38524
Local -82345.84421-82382.08140 79800.02337 26.54273 -18.87052 -20.40699
n-local 308.60160 315.51346 320.34564 -1.14147 3.00675 6.22797
augment -70.74816 -71.16245 -72.96359 0.07595 -0.25438 -0.44554
Kinetic 3145.01644 3150.03984 3060.20008 0.33292 -7.50968 2.09039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2057688 -1.9925855 -14.7350246 2.0863898 -1.4189616 1.6291176
in kB -7.6547763 -2.9299795 -21.6669856 3.0679133 -2.0864995 2.3955214
external PRESSURE = -10.7505805 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1089.59
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25530 0.20261 13.80693 -0.015890 -0.000805 0.092571
4.89547 4.45491 13.77647 -0.168461 -0.313267 0.575366
1.32560 1.99200 13.76141 0.328890 0.146060 0.311619
-1.44918 6.44772 6.52501 0.014377 -0.025279 0.045883
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2.50830 4.63576 6.52590 -0.028883 0.004227 0.043048
5.23594 0.25762 10.90319 0.001457 -0.054472 -0.050264
4.80987 4.40564 10.89839 -0.019179 -0.015095 -0.065837
1.40462 1.95743 10.89417 -0.006022 0.024593 -0.082034
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2.41634 4.64935 9.40383 -0.072656 0.078117 0.189987
5.19460 0.22871 7.97295 0.028011 0.009639 0.108708
4.83109 4.38800 7.97286 0.016276 0.003123 0.066527
1.41094 1.99372 7.97208 -0.043340 -0.000779 0.102018
-1.38789 6.37625 12.33334 -0.006389 -0.054749 0.021191
-1.00695 2.21916 12.31879 0.028294 -0.000519 0.005623
2.42799 4.66347 12.34309 -0.012707 -0.007708 0.014514
0.00713 4.40021 7.79178 -0.009866 -0.018952 0.060842
3.80826 2.21627 12.50281 -0.023791 0.022266 0.011138
0.01641 4.40482 10.89533 0.034324 0.011706 -0.043570
3.81231 2.20408 9.42525 -0.003096 -0.008071 0.015864
0.02440 4.45694 14.06289 0.007294 -0.225305 0.021095
3.81237 2.20271 6.30644 -0.002553 -0.001787 0.052114
1.75936 5.06750 13.95502 0.008757 0.051533 -0.029581
-1.38433 5.57631 13.93233 -0.156074 0.314948 0.305152
-0.13872 2.81458 13.66665 -0.128823 0.196571 0.072603
2.20199 1.57346 6.47734 0.014334 0.001639 -0.106415
5.16241 1.12276 6.47766 -0.012011 0.006230 -0.106943
4.07230 3.91179 6.47822 0.003731 0.003685 -0.093859
1.60754 5.11335 10.88919 -0.022576 0.045778 -0.004278
-1.39166 5.42509 10.87989 -0.025882 0.071731 0.146516
-0.16957 2.68732 10.84641 -0.021932 -0.001289 0.057188
2.22429 1.50525 9.42496 0.095189 -0.044704 -0.151854
5.21135 1.17818 9.42531 -0.114350 -0.003547 -0.024204
4.00103 3.92864 9.42563 0.026609 0.024308 0.056402
1.60090 5.09587 7.92404 0.029760 0.002639 -0.025203
-1.39225 5.43258 7.92373 -0.033019 0.013455 -0.061619
-0.18707 2.67223 7.92336 0.045866 0.017446 -0.219850
2.23232 1.49519 12.36124 0.144331 -0.105718 -0.171348
5.20245 1.17695 12.38694 -0.051311 0.027212 -0.012224
4.00269 3.95143 12.38424 -0.044431 -0.058941 -0.103037
-0.59029 1.61832 17.39862 0.554617 -0.799270 -0.788336
4.69596 0.58668 14.57591 0.059367 0.008950 0.038881
4.53414 4.04594 14.65742 0.163352 0.220078 -0.385484
1.92588 2.25421 14.56106 -0.234382 -0.190532 -0.165163
-1.15111 5.98005 5.66878 0.002383 0.009705 -0.004668
-0.78386 2.60727 5.66878 -0.006433 0.002240 0.000815
1.95175 4.60279 5.67165 0.004342 -0.005303 -0.009293
1.38750 2.02724 5.31698 0.011659 -0.002529 0.021879
5.17735 0.18987 5.31811 -0.002528 0.012229 0.020815
4.87270 4.39066 5.31834 -0.008267 -0.009400 0.017514
5.55308 1.97214 17.01895 0.819315 -0.073516 -0.240996
6.86030 0.33276 18.10162 -0.082029 -0.225059 0.330020
-0.13888 2.67182 18.33628 0.187265 0.169983 0.058231
1.35515 0.57979 16.44891 -1.330923 0.781914 -0.019924
-----------------------------------------------------------------------------------
total drift: -0.013374 0.008536 0.016302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0817598649 eV
energy without entropy= -383.0639511980 energy(sigma->0) = -383.07582364
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.9 %
volume of typ 2: 10.0 %
volume of typ 3: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.976 2.209 0.010 3.195
2 0.976 2.206 0.010 3.192
3 0.978 2.219 0.011 3.207
4 0.967 2.240 0.010 3.217
5 0.967 2.240 0.010 3.217
6 0.967 2.240 0.010 3.217
7 0.970 2.218 0.006 3.194
8 0.970 2.217 0.006 3.192
9 0.970 2.221 0.006 3.197
10 0.970 2.215 0.006 3.191
11 0.970 2.223 0.006 3.199
12 0.970 2.214 0.006 3.190
13 0.971 2.224 0.006 3.201
14 0.971 2.224 0.006 3.201
15 0.971 2.224 0.006 3.201
16 0.975 2.206 0.006 3.187
17 0.975 2.213 0.006 3.195
18 0.977 2.203 0.006 3.187
19 0.973 2.213 0.006 3.193
20 0.974 2.212 0.006 3.192
21 0.973 2.226 0.006 3.206
22 0.972 2.230 0.006 3.209
23 0.999 2.125 0.007 3.131
24 0.976 2.216 0.007 3.198
25 0.725 0.842 0.206 1.773
26 0.708 0.855 0.219 1.782
27 0.684 0.943 0.295 1.923
28 0.669 0.974 0.307 1.949
29 0.669 0.974 0.307 1.949
30 0.669 0.974 0.307 1.949
31 0.652 0.959 0.358 1.968
32 0.651 0.960 0.360 1.971
33 0.652 0.967 0.366 1.985
34 0.651 0.965 0.364 1.980
35 0.651 0.965 0.364 1.979
36 0.651 0.963 0.363 1.977
37 0.651 0.963 0.359 1.973
38 0.651 0.963 0.360 1.973
39 0.651 0.963 0.360 1.974
40 0.654 0.968 0.363 1.985
41 0.651 0.960 0.357 1.969
42 0.652 0.964 0.359 1.975
43 0.708 0.911 0.076 1.695
44 0.157 0.004 0.000 0.161
45 0.153 0.004 0.000 0.157
46 0.153 0.004 0.000 0.157
47 0.159 0.004 0.000 0.163
48 0.159 0.004 0.000 0.163
49 0.159 0.004 0.000 0.163
50 0.154 0.001 0.000 0.154
51 0.154 0.001 0.000 0.154
52 0.154 0.001 0.000 0.154
53 0.140 0.001 0.000 0.141
54 0.150 0.001 0.000 0.151
55 0.148 0.001 0.000 0.149
56 0.102 0.000 0.000 0.102
--------------------------------------------------
tot 37.95 71.24 6.22 115.41
total amount of memory used by VASP MPI-rank0 152040. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10071. kBytes
fftplans : 16448. kBytes
grid : 37004. kBytes
one-center: 172. kBytes
wavefun : 58345. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 200.666
User time (sec): 165.185
System time (sec): 35.481
Elapsed time (sec): 201.442
Maximum memory used (kb): 634816.
Average memory used (kb): N/A
Minor page faults: 187192
Major page faults: 0
Voluntary context switches: 11706