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 09:05:46
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 = 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 0.704 0.029 0.636- 44 1.03 41 1.73 25 1.74
2 0.981 0.678 0.635- 45 1.04 26 1.73 42 1.73
3 0.328 0.303 0.634- 46 1.04 27 1.69 40 1.71
4 0.299 0.979 0.301- 47 1.02 28 1.72 38 1.73
5 0.024 0.321 0.301- 48 1.02 29 1.72 39 1.73
6 0.682 0.704 0.301- 49 1.02 30 1.72 37 1.73
7 0.708 0.039 0.503- 35 1.74 31 1.74 41 1.75
8 0.967 0.669 0.503- 32 1.74 36 1.75 42 1.75
9 0.333 0.297 0.502- 33 1.74 34 1.74 40 1.75
10 0.297 0.966 0.434- 34 1.74 32 1.75 38 1.75
11 0.037 0.333 0.434- 33 1.73 35 1.74 39 1.75
12 0.671 0.706 0.434- 36 1.74 37 1.75 31 1.75
13 0.700 0.035 0.368- 35 1.74 37 1.74 29 1.74
14 0.968 0.666 0.368- 36 1.74 38 1.74 30 1.74
15 0.337 0.303 0.368- 34 1.74 39 1.74 28 1.74
16 0.302 0.968 0.569- 40 1.73 32 1.75 26 1.78
17 0.037 0.336 0.568- 27 1.74 41 1.74 33 1.75
18 0.673 0.707 0.569- 42 1.73 31 1.73 25 1.78
19 0.335 0.668 0.360- 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 0.669 0.502- 33 1.73 32 1.73 31 1.74
22 0.669 0.335 0.435- 36 1.73 35 1.73 34 1.73
23 0.342 0.678 0.648- 27 1.74 26 1.78 25 1.82
24 0.668 0.335 0.291- 30 1.74 29 1.74 28 1.74
25 0.612 0.769 0.642- 1 1.74 18 1.78 23 1.82
26 0.240 0.843 0.642- 2 1.73 16 1.78 23 1.78
27 0.189 0.420 0.633- 3 1.69 17 1.74 23 1.74
28 0.409 0.239 0.299- 50 1.49 4 1.72 24 1.74 15 1.74
29 0.764 0.171 0.299- 51 1.49 5 1.72 24 1.74 13 1.74
30 0.832 0.594 0.299- 52 1.49 6 1.72 24 1.74 14 1.74
31 0.599 0.776 0.502- 18 1.73 21 1.74 7 1.74 12 1.75
32 0.229 0.823 0.502- 21 1.73 8 1.74 10 1.75 16 1.75
33 0.181 0.407 0.501- 11 1.73 21 1.73 9 1.74 17 1.75
34 0.407 0.229 0.435- 22 1.73 15 1.74 9 1.74 10 1.74
35 0.775 0.179 0.435- 22 1.73 13 1.74 7 1.74 11 1.74
36 0.824 0.596 0.435- 22 1.73 14 1.74 12 1.74 8 1.75
37 0.597 0.774 0.366- 6 1.73 13 1.74 19 1.74 12 1.75
38 0.230 0.825 0.366- 4 1.73 14 1.74 19 1.74 10 1.75
39 0.179 0.406 0.366- 5 1.73 15 1.74 19 1.74 11 1.75
40 0.407 0.229 0.570- 3 1.71 16 1.73 20 1.74 9 1.75
41 0.774 0.179 0.571- 1 1.73 20 1.74 17 1.74 7 1.75
42 0.826 0.599 0.571- 18 1.73 2 1.73 20 1.75 8 1.75
43 0.039 0.257 0.790- 55 1.48 54 1.50 53 1.53
44 0.661 0.088 0.672- 1 1.03
45 0.903 0.612 0.676- 2 1.04
46 0.424 0.340 0.671- 3 1.04
47 0.303 0.908 0.262- 4 1.02
48 0.095 0.396 0.262- 5 1.02
49 0.606 0.699 0.262- 6 1.02
50 0.337 0.308 0.246- 28 1.49
51 0.695 0.029 0.246- 29 1.49
52 0.974 0.666 0.246- 30 1.49
53 0.869 0.304 0.778- 43 1.53
54 0.928 0.054 0.821- 43 1.50
55 0.180 0.409 0.835- 43 1.48
56 0.238 0.067 0.746-
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)
0.704145260 0.029063370 0.636283600
0.981339740 0.678129230 0.635196780
0.328028990 0.302993700 0.633681570
0.299116260 0.978622310 0.301341240
0.024363980 0.321198770 0.301350850
0.681683540 0.703686460 0.301381830
0.707516400 0.038943970 0.502733060
0.966719560 0.668991680 0.502617890
0.333499210 0.297098350 0.502309130
0.297478680 0.965765070 0.433810770
0.037473930 0.332598810 0.433814390
0.670631190 0.705749080 0.433853040
0.700328370 0.034986400 0.367989480
0.968113950 0.666093660 0.367985640
0.337040870 0.302798960 0.367949700
0.301957840 0.968005650 0.569112470
0.036535420 0.336345130 0.567985190
0.672792380 0.707102240 0.568993680
0.335145880 0.667945890 0.359650210
0.669336320 0.336290410 0.576377190
0.336423470 0.668635400 0.502319920
0.668552920 0.334718510 0.434839000
0.342197980 0.678256270 0.647625320
0.668456460 0.334509790 0.291280130
0.612251670 0.768719260 0.641978440
0.239819510 0.843270660 0.641811160
0.188997110 0.420384560 0.633166870
0.409104820 0.239031080 0.299146740
0.763927220 0.170645230 0.299161540
0.832276750 0.593835780 0.299187270
0.598831960 0.775953440 0.501922320
0.228933940 0.822885630 0.501541340
0.181251660 0.407409080 0.500535170
0.406860940 0.228682150 0.434825490
0.774562600 0.179054090 0.434841500
0.824189400 0.596392040 0.434856350
0.597352930 0.773500740 0.365738140
0.229582350 0.824591050 0.365724170
0.178529580 0.405752810 0.365707180
0.407418540 0.228853580 0.570085970
0.774062220 0.179096660 0.571022460
0.825926930 0.599266190 0.570826790
0.038817470 0.257209280 0.790447150
0.660643630 0.088181800 0.671647900
0.903479420 0.612343950 0.675600300
0.423752410 0.339660730 0.671376970
0.302803870 0.907661630 0.261928790
0.095179310 0.395894970 0.261928760
0.606049030 0.698684670 0.262061020
0.336503090 0.307885910 0.245735700
0.695113940 0.029093210 0.245787380
0.973783760 0.666496940 0.245798110
0.869237210 0.304307290 0.778156630
0.927769640 0.053597340 0.820971730
0.180082890 0.408862490 0.835313230
0.237919430 0.066731110 0.746460130
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)
0.70414526 0.02906337 0.63628360
0.98133974 0.67812923 0.63519678
0.32802899 0.30299370 0.63368157
0.29911626 0.97862231 0.30134124
0.02436398 0.32119877 0.30135085
0.68168354 0.70368646 0.30138183
0.70751640 0.03894397 0.50273306
0.96671956 0.66899168 0.50261789
0.33349921 0.29709835 0.50230913
0.29747868 0.96576507 0.43381077
0.03747393 0.33259881 0.43381439
0.67063119 0.70574908 0.43385304
0.70032837 0.03498640 0.36798948
0.96811395 0.66609366 0.36798564
0.33704087 0.30279896 0.36794970
0.30195784 0.96800565 0.56911247
0.03653542 0.33634513 0.56798519
0.67279238 0.70710224 0.56899368
0.33514588 0.66794589 0.35965021
0.66933632 0.33629041 0.57637719
0.33642347 0.66863540 0.50231992
0.66855292 0.33471851 0.43483900
0.34219798 0.67825627 0.64762532
0.66845646 0.33450979 0.29128013
0.61225167 0.76871926 0.64197844
0.23981951 0.84327066 0.64181116
0.18899711 0.42038456 0.63316687
0.40910482 0.23903108 0.29914674
0.76392722 0.17064523 0.29916154
0.83227675 0.59383578 0.29918727
0.59883196 0.77595344 0.50192232
0.22893394 0.82288563 0.50154134
0.18125166 0.40740908 0.50053517
0.40686094 0.22868215 0.43482549
0.77456260 0.17905409 0.43484150
0.82418940 0.59639204 0.43485635
0.59735293 0.77350074 0.36573814
0.22958235 0.82459105 0.36572417
0.17852958 0.40575281 0.36570718
0.40741854 0.22885358 0.57008597
0.77406222 0.17909666 0.57102246
0.82592693 0.59926619 0.57082679
0.03881747 0.25720928 0.79044715
0.66064363 0.08818180 0.67164790
0.90347942 0.61234395 0.67560030
0.42375241 0.33966073 0.67137697
0.30280387 0.90766163 0.26192879
0.09517931 0.39589497 0.26192876
0.60604903 0.69868467 0.26206102
0.33650309 0.30788591 0.24573570
0.69511394 0.02909321 0.24578738
0.97378376 0.66649694 0.24579811
0.86923721 0.30430729 0.77815663
0.92776964 0.05359734 0.82097173
0.18008289 0.40886249 0.83531323
0.23791943 0.06673111 0.74646013
position of ions in cartesian coordinates (Angst):
5.24797999 0.19154154 13.82325485
4.88773297 4.46919665 13.79964369
1.34341488 1.99687371 13.76672577
-1.44738886 6.44959008 6.54663543
-1.03675552 2.11685384 6.54684420
2.51009465 4.63763105 6.54751724
5.23603864 0.25665943 10.92187070
4.81124148 4.40897582 10.91936863
1.40747531 1.95802053 10.91266083
-1.41092890 6.36485470 9.42453464
-0.98036573 2.19198557 9.42461328
2.41813764 4.65122470 9.42545296
5.19639613 0.23057714 7.99456777
4.83287984 4.38987648 7.99448435
1.41273655 1.99559028 7.99370355
-1.38536780 6.37962120 12.36396272
-1.00176262 2.21667562 12.33947257
2.42943557 4.66014268 12.36138201
0.00892607 4.40208356 7.81339722
3.81407942 2.21631499 12.52178869
0.01602497 4.40662776 10.91289524
3.81409883 2.20595541 9.44687293
0.02336161 4.47003391 14.06965360
3.81415895 2.20457985 6.32805791
1.73426526 5.06622837 13.94697519
-1.38362384 5.55755783 13.94334103
-0.16129588 2.77053574 13.75554392
2.20378311 1.57532938 6.49895994
5.16420140 1.12463386 6.49928146
4.07409699 3.91366242 6.49984045
1.60461470 5.11390508 10.90425738
-1.38889801 5.42321071 10.89598060
-0.17086709 2.68502111 10.87412156
2.22608495 1.50712498 9.44657942
5.21314112 1.18005227 9.44692724
4.00282540 3.93050939 9.44724986
1.60269180 5.09774062 7.94565743
-1.39045274 5.43445025 7.94535394
-0.18528007 2.67410550 7.94498483
2.22967601 1.50825478 12.38511200
5.20917124 1.18033283 12.40545723
4.00511187 3.94945142 12.40120630
-0.68328306 1.69513244 17.17245643
4.69198477 0.58116033 14.59154391
4.54552758 4.03564013 14.67740976
1.93235438 2.23852701 14.58565796
-1.14931958 5.98192518 5.69040034
-0.78206889 2.60913760 5.69039969
1.95354565 4.60466685 5.69327304
1.38928810 2.02911572 5.33860563
5.17913784 0.19173820 5.33972837
4.87449277 4.39253429 5.33996148
5.45702744 2.00553090 16.90544501
6.85641611 0.35323216 17.83560262
-0.18529171 2.69459978 18.14717157
1.55666113 0.43979000 16.21683886
--------------------------------------------------------------------------------------------------------
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 152048. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10079. 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 2902
Maximum index for augmentation-charges 1802 (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 : 1134
total energy-change (2. order) : 0.1345460E+04 (-0.7872242E+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 = 34586.77332717
-Hartree energ DENC = -42065.10197827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85434233
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = 0.00320834
eigenvalues EBANDS = -428.46291589
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1345.46003518 eV
energy without entropy = 1345.45682684 energy(sigma->0) = 1345.45896574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.1563962E+04 (-0.1518187E+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 = 34586.77332717
-Hartree energ DENC = -42065.10197827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85434233
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = 0.01809214
eigenvalues EBANDS = -1992.43930717
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.50147230 eV
energy without entropy = -218.51956444 energy(sigma->0) = -218.50750301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.2105067E+03 (-0.2091213E+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 = 34586.77332717
-Hartree energ DENC = -42065.10197827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85434233
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03066123
eigenvalues EBANDS = -2202.89724530
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.00816379 eV
energy without entropy = -428.97750256 energy(sigma->0) = -428.99794338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) :-0.8111293E+01 (-0.8089142E+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 = 34586.77332717
-Hartree energ DENC = -42065.10197827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85434233
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03887188
eigenvalues EBANDS = -2211.00032744
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.11945658 eV
energy without entropy = -437.08058470 energy(sigma->0) = -437.10649929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) :-0.2439117E+00 (-0.2437177E+00)
number of electron 209.0000018 magnetization
augmentation part 5.2657709 magnetization
Broyden mixing:
rms(total) = 0.50877E+01 rms(broyden)= 0.50858E+01
rms(prec ) = 0.53810E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42065.10197827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85434233
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03887591
eigenvalues EBANDS = -2211.24423511
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.36336828 eV
energy without entropy = -437.32449237 energy(sigma->0) = -437.35040965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.5268235E+02 (-0.2106413E+02)
number of electron 209.0000017 magnetization
augmentation part 2.5824722 magnetization
Broyden mixing:
rms(total) = 0.23317E+01 rms(broyden)= 0.23308E+01
rms(prec ) = 0.23725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42505.39561781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.76433144
PAW double counting = 14159.71502622 -13859.05335728
entropy T*S EENTRO = 0.00063758
eigenvalues EBANDS = -1740.30608894
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.68101539 eV
energy without entropy = -384.68165297 energy(sigma->0) = -384.68122791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) : 0.1008731E+01 (-0.1150297E+01)
number of electron 209.0000017 magnetization
augmentation part 2.2346801 magnetization
Broyden mixing:
rms(total) = 0.11446E+01 rms(broyden)= 0.11445E+01
rms(prec ) = 0.11699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
1.3327 1.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42597.91170944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45151920
PAW double counting = 22194.84675723 -21895.92188547
entropy T*S EENTRO = 0.00649388
eigenvalues EBANDS = -1650.73751334
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67228454 eV
energy without entropy = -383.67877842 energy(sigma->0) = -383.67444917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.4434040E+00 (-0.1654221E+00)
number of electron 209.0000018 magnetization
augmentation part 2.3283279 magnetization
Broyden mixing:
rms(total) = 0.44868E+00 rms(broyden)= 0.44866E+00
rms(prec ) = 0.46547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.3075 1.0630 1.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42656.07425880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.50199816
PAW double counting = 26871.20843332 -26573.52201081
entropy T*S EENTRO = -0.00839100
eigenvalues EBANDS = -1592.92870480
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22888052 eV
energy without entropy = -383.22048953 energy(sigma->0) = -383.22608352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1006740E+00 (-0.5369843E-01)
number of electron 209.0000017 magnetization
augmentation part 2.3150961 magnetization
Broyden mixing:
rms(total) = 0.10770E+00 rms(broyden)= 0.10767E+00
rms(prec ) = 0.12583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
2.3749 1.0758 1.0758 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42703.49304167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.53790682
PAW double counting = 29696.11793226 -29399.12860847
entropy T*S EENTRO = 0.01099822
eigenvalues EBANDS = -1546.76744709
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12820653 eV
energy without entropy = -383.13920475 energy(sigma->0) = -383.13187261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) : 0.2031151E-01 (-0.1154981E-01)
number of electron 209.0000018 magnetization
augmentation part 2.3042133 magnetization
Broyden mixing:
rms(total) = 0.64947E-01 rms(broyden)= 0.64931E-01
rms(prec ) = 0.76336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
2.3303 1.3713 1.0382 1.0382 0.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42715.76630019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.89251171
PAW double counting = 29910.16659325 -29613.21948901
entropy T*S EENTRO = -0.00297022
eigenvalues EBANDS = -1534.77229396
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10789503 eV
energy without entropy = -383.10492480 energy(sigma->0) = -383.10690495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) : 0.2207730E-02 (-0.1709740E-02)
number of electron 209.0000018 magnetization
augmentation part 2.3004600 magnetization
Broyden mixing:
rms(total) = 0.42543E-01 rms(broyden)= 0.42536E-01
rms(prec ) = 0.52600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3639
2.3020 2.3020 1.0734 1.0734 0.8361 0.5968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42725.17500607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.02446691
PAW double counting = 29859.30216625 -29562.32827285
entropy T*S EENTRO = 0.00626879
eigenvalues EBANDS = -1525.52936372
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10568730 eV
energy without entropy = -383.11195608 energy(sigma->0) = -383.10777689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.3518202E-02 (-0.9701577E-03)
number of electron 209.0000018 magnetization
augmentation part 2.3009885 magnetization
Broyden mixing:
rms(total) = 0.19693E-01 rms(broyden)= 0.19685E-01
rms(prec ) = 0.29268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
2.4703 2.4703 1.0708 1.0708 0.9937 0.7987 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42734.53129449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.14235088
PAW double counting = 29768.65777753 -29471.64659438
entropy T*S EENTRO = -0.00077087
eigenvalues EBANDS = -1516.31769115
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10216909 eV
energy without entropy = -383.10139822 energy(sigma->0) = -383.10191214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1287
total energy-change (2. order) : 0.1774528E-02 (-0.3976146E-03)
number of electron 209.0000018 magnetization
augmentation part 2.3012116 magnetization
Broyden mixing:
rms(total) = 0.10739E-01 rms(broyden)= 0.10735E-01
rms(prec ) = 0.18491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
2.6054 2.6054 1.1001 1.1001 1.0543 1.0543 0.7523 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42741.14704860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.22894101
PAW double counting = 29765.34134838 -29468.32629657
entropy T*S EENTRO = 0.00333181
eigenvalues EBANDS = -1509.79472400
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10039457 eV
energy without entropy = -383.10372638 energy(sigma->0) = -383.10150517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.1128330E-03 (-0.1597014E-03)
number of electron 209.0000018 magnetization
augmentation part 2.3009007 magnetization
Broyden mixing:
rms(total) = 0.69964E-02 rms(broyden)= 0.69940E-02
rms(prec ) = 0.13051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
2.9539 2.6053 1.0839 1.0839 1.2557 1.2557 1.0622 0.7405 0.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42745.54413229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.27102256
PAW double counting = 29742.55145777 -29445.52891466
entropy T*S EENTRO = 0.00211117
eigenvalues EBANDS = -1505.44610535
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10050740 eV
energy without entropy = -383.10261857 energy(sigma->0) = -383.10121112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.1740976E-02 (-0.7904294E-04)
number of electron 209.0000018 magnetization
augmentation part 2.3014181 magnetization
Broyden mixing:
rms(total) = 0.45119E-02 rms(broyden)= 0.45112E-02
rms(prec ) = 0.82727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
3.3679 2.4245 2.2801 1.0643 1.0643 1.0767 1.0767 0.9352 0.7495 0.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42750.46986678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.30195387
PAW double counting = 29720.06029242 -29423.03207320
entropy T*S EENTRO = 0.00241047
eigenvalues EBANDS = -1500.55901856
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10224837 eV
energy without entropy = -383.10465884 energy(sigma->0) = -383.10305186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.1953308E-02 (-0.3827029E-04)
number of electron 209.0000018 magnetization
augmentation part 2.3011505 magnetization
Broyden mixing:
rms(total) = 0.30277E-02 rms(broyden)= 0.30272E-02
rms(prec ) = 0.51795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
4.5358 2.5193 2.5193 1.1244 1.1244 1.2292 1.1175 1.1175 0.9289 0.7473
0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42753.71502345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.32101483
PAW double counting = 29726.97267914 -29429.94628036
entropy T*S EENTRO = 0.00225115
eigenvalues EBANDS = -1497.33289639
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10420168 eV
energy without entropy = -383.10645284 energy(sigma->0) = -383.10495207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.2005734E-02 (-0.3086105E-04)
number of electron 209.0000018 magnetization
augmentation part 2.3010824 magnetization
Broyden mixing:
rms(total) = 0.19060E-02 rms(broyden)= 0.19056E-02
rms(prec ) = 0.27983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
5.1949 2.6287 2.6287 1.9882 1.0598 1.0598 1.0996 1.0996 0.9834 0.8560
0.7518 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42756.04003885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.32238495
PAW double counting = 29728.62044572 -29431.59247522
entropy T*S EENTRO = 0.00230062
eigenvalues EBANDS = -1495.01287804
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10620742 eV
energy without entropy = -383.10850804 energy(sigma->0) = -383.10697429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.1156251E-02 (-0.1024658E-04)
number of electron 209.0000018 magnetization
augmentation part 2.3010709 magnetization
Broyden mixing:
rms(total) = 0.14307E-02 rms(broyden)= 0.14304E-02
rms(prec ) = 0.18451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6907
6.0392 2.9489 2.5506 2.1915 1.0213 1.0213 1.0872 1.0872 0.9816 0.8987
0.8987 0.5060 0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42756.61539124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31749649
PAW double counting = 29734.07931229 -29437.05166717
entropy T*S EENTRO = 0.00230502
eigenvalues EBANDS = -1494.43347247
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10736367 eV
energy without entropy = -383.10966869 energy(sigma->0) = -383.10813201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) :-0.4154648E-03 (-0.2765088E-05)
number of electron 209.0000018 magnetization
augmentation part 2.3010577 magnetization
Broyden mixing:
rms(total) = 0.92843E-03 rms(broyden)= 0.92828E-03
rms(prec ) = 0.11986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7749
6.8011 3.0925 2.4541 2.4541 1.1034 1.1034 1.2408 1.2408 1.0770 1.0770
1.0723 0.8759 0.7506 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42756.80723834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31578663
PAW double counting = 29734.47736309 -29437.44970768
entropy T*S EENTRO = 0.00228872
eigenvalues EBANDS = -1494.24032495
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10777913 eV
energy without entropy = -383.11006786 energy(sigma->0) = -383.10854204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.3488843E-03 (-0.2836625E-05)
number of electron 209.0000018 magnetization
augmentation part 2.3010478 magnetization
Broyden mixing:
rms(total) = 0.47340E-03 rms(broyden)= 0.47313E-03
rms(prec ) = 0.63493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
7.3616 3.7021 2.4968 2.3979 1.7942 1.1220 1.1220 1.1008 1.1008 1.1203
1.1203 0.5060 0.8977 0.7497 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42756.88950592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31501623
PAW double counting = 29732.28178966 -29435.25397260
entropy T*S EENTRO = 0.00229297
eigenvalues EBANDS = -1494.15780176
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10812802 eV
energy without entropy = -383.11042098 energy(sigma->0) = -383.10889234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.1293560E-03 (-0.8554746E-06)
number of electron 209.0000018 magnetization
augmentation part 2.3010425 magnetization
Broyden mixing:
rms(total) = 0.37775E-03 rms(broyden)= 0.37769E-03
rms(prec ) = 0.44067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
7.6308 3.7153 2.3934 2.3934 2.1717 1.2173 1.2173 1.0952 1.0952 1.1278
1.1278 0.5060 0.9642 0.7490 0.8349 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42756.90003052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31453560
PAW double counting = 29732.87433792 -29435.84688697
entropy T*S EENTRO = 0.00227489
eigenvalues EBANDS = -1494.14654169
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10825737 eV
energy without entropy = -383.11053226 energy(sigma->0) = -383.10901567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3365815E-04 (-0.2118016E-06)
number of electron 209.0000018 magnetization
augmentation part 2.3010427 magnetization
Broyden mixing:
rms(total) = 0.26121E-03 rms(broyden)= 0.26117E-03
rms(prec ) = 0.31014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
7.7788 4.0590 2.6277 2.6277 1.9476 1.2930 1.2930 0.5060 1.0426 1.0426
1.1571 1.1571 1.0114 1.0114 0.7498 0.9908 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42756.91378941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31473192
PAW double counting = 29732.28905656 -29435.26156818
entropy T*S EENTRO = 0.00226591
eigenvalues EBANDS = -1494.13304122
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10829103 eV
energy without entropy = -383.11055694 energy(sigma->0) = -383.10904633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3062302E-04 (-0.1747824E-06)
number of electron 209.0000018 magnetization
augmentation part 2.3010425 magnetization
Broyden mixing:
rms(total) = 0.12560E-03 rms(broyden)= 0.12558E-03
rms(prec ) = 0.16125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
8.0306 4.4808 2.8242 2.4922 1.8627 1.8627 1.2861 1.2861 1.0913 1.0913
0.5060 1.1509 1.1509 1.0085 1.0085 0.7497 0.9040 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42756.93059006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31487424
PAW double counting = 29731.92463755 -29434.89711530
entropy T*S EENTRO = 0.00226579
eigenvalues EBANDS = -1494.11644728
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10832165 eV
energy without entropy = -383.11058744 energy(sigma->0) = -383.10907691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1101160E-04 (-0.7522532E-07)
number of electron 209.0000018 magnetization
augmentation part 2.3010441 magnetization
Broyden mixing:
rms(total) = 0.55696E-04 rms(broyden)= 0.55674E-04
rms(prec ) = 0.86649E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
8.1787 4.7665 3.1423 2.5341 1.9093 1.9093 1.4592 1.2416 1.2416 0.5060
1.0885 1.0885 1.1783 1.1059 1.1059 0.7498 0.8981 0.8981 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42756.94985149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31493464
PAW double counting = 29732.05292942 -29435.02544715
entropy T*S EENTRO = 0.00226935
eigenvalues EBANDS = -1494.09722084
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10833266 eV
energy without entropy = -383.11060201 energy(sigma->0) = -383.10908911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.4921618E-05 (-0.4040606E-07)
number of electron 209.0000018 magnetization
augmentation part 2.3010441 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34586.77332717
-Hartree energ DENC = -42756.97029772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31501872
PAW double counting = 29731.98256786 -29434.95507478
entropy T*S EENTRO = 0.00227041
eigenvalues EBANDS = -1494.07687549
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10833759 eV
energy without entropy = -383.11060799 energy(sigma->0) = -383.10909439
--------------------------------------------------------------------------------------------------------
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 -68.1172 2 -68.2058 3 -68.2416 4 -67.9047 5 -67.9076
6 -67.9026 7 -67.8005 8 -67.7943 9 -67.8204 10 -67.7894
11 -67.8297 12 -67.7753 13 -67.7034 14 -67.6947 15 -67.6982
16 -67.7973 17 -68.0420 18 -67.7711 19 -67.5953 20 -67.6924
21 -67.5754 22 -67.4791 23 -68.2041 24 -67.5242 25 -89.0003
26 -89.3163 27 -89.5947 28 -88.8820 29 -88.8824 30 -88.8796
31 -89.2257 32 -89.2600 33 -89.3058 34 -89.1905 35 -89.2060
36 -89.1962 37 -89.1600 38 -89.1633 39 -89.1769 40 -89.1831
41 -89.2963 42 -89.2352 43 -87.8558 44 -38.9073 45 -38.8115
46 -38.8411 47 -38.9842 48 -38.9870 49 -38.9829 50 -35.7263
51 -35.7251 52 -35.7233 53 -35.0740 54 -35.0916 55 -35.3617
56 -34.7126
E-fermi : 0.7785 XC(G=0): -5.9296 alpha+bet : -6.4256
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.0733 2.00000
2 -17.4905 2.00000
3 -16.7401 2.00000
4 -16.6844 2.00000
5 -16.6548 2.00000
6 -16.3746 2.00000
7 -16.3078 2.00000
8 -16.0734 2.00000
9 -15.9469 2.00000
10 -15.9175 2.00000
11 -15.8765 2.00000
12 -15.8392 2.00000
13 -15.8196 2.00000
14 -15.7167 2.00000
15 -15.4005 2.00000
16 -15.3525 2.00000
17 -15.3360 2.00000
18 -15.3058 2.00000
19 -15.0311 2.00000
20 -14.9221 2.00000
21 -14.7777 2.00000
22 -14.6852 2.00000
23 -14.6270 2.00000
24 -14.5123 2.00000
25 -9.1979 2.00000
26 -9.1829 2.00000
27 -9.1136 2.00000
28 -9.0870 2.00000
29 -8.5421 2.00000
30 -8.4885 2.00000
31 -8.3321 2.00000
32 -8.2816 2.00000
33 -8.0375 2.00000
34 -7.9812 2.00000
35 -7.9292 2.00000
36 -7.7964 2.00000
37 -7.5601 2.00000
38 -7.4603 2.00000
39 -7.4569 2.00000
40 -7.4492 2.00000
41 -7.2463 2.00000
42 -7.1397 2.00000
43 -6.7127 2.00000
44 -6.6007 2.00000
45 -6.4355 2.00000
46 -6.3467 2.00000
47 -6.3180 2.00000
48 -6.2510 2.00000
49 -5.8783 2.00000
50 -5.7876 2.00000
51 -5.7813 2.00000
52 -5.6450 2.00000
53 -5.6007 2.00000
54 -5.5672 2.00000
55 -5.5303 2.00000
56 -5.4281 2.00000
57 -5.3834 2.00000
58 -5.3783 2.00000
59 -5.3378 2.00000
60 -5.0368 2.00000
61 -5.0140 2.00000
62 -4.9437 2.00000
63 -4.8557 2.00000
64 -4.8515 2.00000
65 -4.6383 2.00000
66 -4.6143 2.00000
67 -4.3315 2.00000
68 -4.2936 2.00000
69 -4.2546 2.00000
70 -3.9306 2.00000
71 -3.9248 2.00000
72 -3.7323 2.00000
73 -3.6954 2.00000
74 -3.6608 2.00000
75 -3.5640 2.00000
76 -3.3424 2.00000
77 -3.2710 2.00000
78 -3.2674 2.00000
79 -3.1508 2.00000
80 -2.8673 2.00000
81 -2.7335 2.00000
82 -2.5599 2.00000
83 -2.4186 2.00000
84 -2.2373 2.00000
85 -2.0945 2.00000
86 -1.9583 2.00000
87 -1.8651 2.00000
88 -1.7546 2.00000
89 -1.7482 2.00000
90 -1.7100 2.00000
91 -1.6780 2.00000
92 -1.6373 2.00000
93 -1.5752 2.00000
94 -1.5195 2.00000
95 -1.4898 2.00000
96 -1.4579 2.00000
97 -1.4021 2.00000
98 -1.3976 2.00000
99 -1.2293 2.00000
100 -1.1279 2.00000
101 -0.6058 2.00000
102 -0.3986 2.00000
103 -0.3196 2.00000
104 0.5441 2.06998
105 0.6396 1.91580
106 1.4668 -0.00001
107 2.4600 -0.00000
108 3.8254 -0.00000
109 4.5186 -0.00000
110 4.6309 -0.00000
111 4.7526 -0.00000
112 4.8601 -0.00000
113 4.8703 -0.00000
114 4.9701 -0.00000
115 5.0655 -0.00000
116 5.1849 -0.00000
117 5.2351 -0.00000
118 5.4076 -0.00000
119 5.4376 -0.00000
120 5.4497 -0.00000
121 5.5992 -0.00000
122 5.6245 -0.00000
123 5.6876 -0.00000
124 5.7673 -0.00000
125 5.8486 -0.00000
126 5.9546 -0.00000
127 5.9894 -0.00000
128 6.1094 0.00000
129 6.2003 0.00000
130 6.2656 0.00000
131 6.4124 0.00000
132 6.5309 0.00000
133 6.6085 0.00000
134 6.7423 0.00000
135 6.8548 0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -17.6293 2.00000
2 -17.4949 2.00000
3 -17.1211 2.00000
4 -16.9475 2.00000
5 -16.8578 2.00000
6 -16.5279 2.00000
7 -16.4304 2.00000
8 -16.3292 2.00000
9 -16.2143 2.00000
10 -16.1196 2.00000
11 -15.7336 2.00000
12 -15.6865 2.00000
13 -15.5342 2.00000
14 -15.3844 2.00000
15 -15.3275 2.00000
16 -15.2675 2.00000
17 -15.0204 2.00000
18 -14.9605 2.00000
19 -14.9063 2.00000
20 -14.7954 2.00000
21 -14.7552 2.00000
22 -14.7516 2.00000
23 -14.6887 2.00000
24 -14.6574 2.00000
25 -9.4529 2.00000
26 -9.2350 2.00000
27 -9.1405 2.00000
28 -9.0143 2.00000
29 -8.7680 2.00000
30 -8.7494 2.00000
31 -8.6802 2.00000
32 -8.4608 2.00000
33 -8.2529 2.00000
34 -8.0960 2.00000
35 -7.9434 2.00000
36 -7.7749 2.00000
37 -7.7117 2.00000
38 -7.3823 2.00000
39 -7.3249 2.00000
40 -7.2044 2.00000
41 -7.1311 2.00000
42 -7.0286 2.00000
43 -6.9328 2.00000
44 -6.6500 2.00000
45 -6.6159 2.00000
46 -6.4864 2.00000
47 -6.1963 2.00000
48 -6.1038 2.00000
49 -5.9488 2.00000
50 -5.8955 2.00000
51 -5.7882 2.00000
52 -5.5373 2.00000
53 -5.5123 2.00000
54 -5.3866 2.00000
55 -5.3218 2.00000
56 -5.3067 2.00000
57 -5.2196 2.00000
58 -5.1663 2.00000
59 -5.0679 2.00000
60 -4.9595 2.00000
61 -4.9090 2.00000
62 -4.8182 2.00000
63 -4.8068 2.00000
64 -4.6392 2.00000
65 -4.6113 2.00000
66 -4.5294 2.00000
67 -4.4152 2.00000
68 -4.2617 2.00000
69 -4.2050 2.00000
70 -4.0272 2.00000
71 -3.9032 2.00000
72 -3.7581 2.00000
73 -3.7160 2.00000
74 -3.5843 2.00000
75 -3.3886 2.00000
76 -3.2468 2.00000
77 -3.1564 2.00000
78 -3.0461 2.00000
79 -2.8987 2.00000
80 -2.7885 2.00000
81 -2.7433 2.00000
82 -2.5609 2.00000
83 -2.5534 2.00000
84 -2.4167 2.00000
85 -2.3487 2.00000
86 -2.2887 2.00000
87 -2.1147 2.00000
88 -1.9948 2.00000
89 -1.9006 2.00000
90 -1.8500 2.00000
91 -1.7761 2.00000
92 -1.7184 2.00000
93 -1.6276 2.00000
94 -1.4930 2.00000
95 -1.4393 2.00000
96 -1.3320 2.00000
97 -1.2840 2.00000
98 -1.1206 2.00000
99 -1.0750 2.00000
100 -0.9532 2.00000
101 -0.8714 2.00000
102 -0.7431 2.00000
103 -0.5296 2.00000
104 0.5678 2.05961
105 0.9032 0.13933
106 1.6232 -0.00000
107 2.5443 -0.00000
108 4.0458 -0.00000
109 4.4454 -0.00000
110 4.5973 -0.00000
111 4.7258 -0.00000
112 4.7567 -0.00000
113 4.9585 -0.00000
114 5.0542 -0.00000
115 5.1147 -0.00000
116 5.2349 -0.00000
117 5.4110 -0.00000
118 5.4598 -0.00000
119 5.5145 -0.00000
120 5.5923 -0.00000
121 5.6707 -0.00000
122 5.7573 -0.00000
123 5.7954 -0.00000
124 5.8472 -0.00000
125 5.8933 -0.00000
126 5.9442 -0.00000
127 5.9860 -0.00000
128 6.0398 -0.00000
129 6.1757 0.00000
130 6.2013 0.00000
131 6.2500 0.00000
132 6.2985 0.00000
133 6.3966 0.00000
134 6.5004 0.00000
135 6.5887 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -17.6641 2.00000
2 -17.4572 2.00000
3 -17.1404 2.00000
4 -16.9206 2.00000
5 -16.8343 2.00000
6 -16.5381 2.00000
7 -16.4412 2.00000
8 -16.3306 2.00000
9 -16.2068 2.00000
10 -16.1271 2.00000
11 -15.7595 2.00000
12 -15.6663 2.00000
13 -15.5435 2.00000
14 -15.4153 2.00000
15 -15.3113 2.00000
16 -15.2610 2.00000
17 -15.0704 2.00000
18 -14.9719 2.00000
19 -14.8352 2.00000
20 -14.8140 2.00000
21 -14.7688 2.00000
22 -14.7298 2.00000
23 -14.6834 2.00000
24 -14.6495 2.00000
25 -9.4457 2.00000
26 -9.2283 2.00000
27 -9.1491 2.00000
28 -9.0218 2.00000
29 -8.7688 2.00000
30 -8.7320 2.00000
31 -8.6806 2.00000
32 -8.4774 2.00000
33 -8.2273 2.00000
34 -8.0728 2.00000
35 -7.9846 2.00000
36 -7.7639 2.00000
37 -7.7408 2.00000
38 -7.3510 2.00000
39 -7.3091 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 39084.02882 39089.18853-43586.47784 -12.54910 12.25728 2.36531
Hartree 41040.53718 41051.53681-39335.04765 -2.91369 -9.60355 -7.24271
E(xc) -821.56294 -821.87259 -821.59594 -0.03838 0.03817 -0.30102
Local -82826.07076-82849.90558 80284.05092 17.20517 1.58726 1.19391
n-local 308.73195 311.69374 318.69062 -1.28087 1.91671 4.21748
augment -70.63229 -70.69473 -72.63856 0.10839 -0.17319 -0.25829
Kinetic 3145.90760 3151.30495 3057.84258 1.21321 -7.44003 0.51303
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1111743 -2.7995953 -19.2266005 1.7447308 -1.4173319 0.4877119
in kB -4.5747985 -4.1166399 -28.2715832 2.5655239 -2.0841030 0.7171516
external PRESSURE = -12.3210072 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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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24798 0.19154 13.82325 -0.032865 0.098055 0.078824
4.88773 4.46920 13.79964 -0.357357 -0.342833 0.702810
1.34341 1.99687 13.76673 0.401365 0.519402 0.395387
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2.51009 4.63763 6.54752 -0.028290 0.005137 0.060384
5.23604 0.25666 10.92187 -0.007631 -0.067416 0.001047
4.81124 4.40898 10.91937 -0.040895 0.010116 -0.052069
1.40748 1.95802 10.91266 -0.016129 0.039198 -0.090598
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2.41814 4.65122 9.42545 -0.037945 0.056537 0.187671
5.19640 0.23058 7.99457 0.022027 -0.003468 0.112628
4.83288 4.38988 7.99448 0.013561 0.015061 0.092401
1.41274 1.99559 7.99370 -0.028069 -0.008574 0.095766
-1.38537 6.37962 12.36396 -0.021691 0.009292 0.192478
-1.00176 2.21668 12.33947 0.125558 0.091368 0.226717
2.42944 4.66014 12.36138 0.025471 -0.007648 0.062610
0.00893 4.40208 7.81340 -0.006795 -0.008363 0.068174
3.81408 2.21631 12.52179 0.048068 0.053365 0.019231
0.01602 4.40663 10.91290 0.060586 -0.032685 -0.052844
3.81410 2.20596 9.44687 0.003957 0.002511 0.024877
0.02336 4.47003 14.06965 0.102535 -0.211266 -0.060596
3.81416 2.20458 6.32806 -0.001906 -0.000185 0.059601
1.73427 5.06623 13.94698 -0.400118 0.131657 -0.399595
-1.38362 5.55756 13.94334 -0.178556 0.310502 0.270912
-0.16130 2.77054 13.75554 -0.526686 -0.238365 1.186903
2.20378 1.57533 6.49896 0.000817 0.007593 -0.122452
5.16420 1.12463 6.49928 -0.013865 0.008951 -0.119361
4.07410 3.91366 6.49984 0.001331 0.000032 -0.112860
1.60461 5.11391 10.90426 -0.064795 0.048641 0.017097
-1.38890 5.42321 10.89598 0.018807 0.163134 0.339902
-0.17087 2.68502 10.87412 0.024005 0.001352 0.135968
2.22608 1.50712 9.44658 0.075479 -0.001809 -0.179007
5.21314 1.18005 9.44693 -0.077737 0.026551 -0.063982
4.00283 3.93051 9.44725 0.031074 -0.016436 -0.014475
1.60269 5.09774 7.94566 0.007010 0.010962 -0.073350
-1.39045 5.43445 7.94535 -0.010571 -0.009355 -0.107643
-0.18528 2.67411 7.94498 0.034566 -0.002606 -0.187043
2.22968 1.50825 12.38511 0.286678 -0.148482 -0.385585
5.20917 1.18033 12.40546 0.058773 0.068705 -0.026501
4.00511 3.94945 12.40121 0.054748 -0.099007 -0.084325
-0.68328 1.69513 17.17246 -0.098004 -0.378250 -1.006851
4.69198 0.58116 14.59154 0.141539 0.046521 0.083477
4.54553 4.03564 14.67741 0.226343 0.206287 -0.393970
1.93235 2.23853 14.58566 -0.329156 -0.338978 -0.294909
-1.14932 5.98193 5.69040 0.002558 0.008528 -0.003319
-0.78207 2.60914 5.69040 -0.007891 -0.000269 -0.001607
1.95355 4.60467 5.69327 0.003812 -0.004899 -0.008884
1.38929 2.02912 5.33861 0.012566 -0.003874 0.024137
5.17914 0.19174 5.33973 -0.003697 0.012948 0.023957
4.87449 4.39253 5.33996 -0.009646 -0.009391 0.022427
5.45703 2.00553 16.90545 0.292731 0.044175 0.013654
6.85642 0.35323 17.83560 0.092331 0.018797 -0.035290
-0.18529 2.69460 18.14717 0.159087 0.196742 0.069807
1.55666 0.43979 16.21684 -0.086346 -0.229901 -0.905103
-----------------------------------------------------------------------------------
total drift: 0.024104 0.008099 -0.018148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1083375864 eV
energy without entropy= -383.1106079929 energy(sigma->0) = -383.10909439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.975 2.213 0.010 3.197
2 0.975 2.210 0.009 3.194
3 0.978 2.229 0.010 3.217
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 2.219 0.006 3.194
8 0.970 2.218 0.006 3.194
9 0.970 2.222 0.006 3.198
10 0.970 2.216 0.006 3.192
11 0.970 2.222 0.006 3.198
12 0.970 2.215 0.006 3.191
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 0.973 2.200 0.006 3.179
17 0.974 2.210 0.006 3.190
18 0.976 2.205 0.006 3.188
19 0.973 2.213 0.006 3.193
20 0.974 2.213 0.006 3.193
21 0.973 2.228 0.006 3.207
22 0.972 2.230 0.006 3.209
23 0.993 2.131 0.007 3.131
24 0.976 2.216 0.007 3.198
25 0.713 0.858 0.220 1.791
26 0.687 0.857 0.234 1.779
27 0.677 0.912 0.273 1.861
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 0.651 0.959 0.358 1.969
32 0.650 0.957 0.358 1.965
33 0.652 0.966 0.365 1.983
34 0.651 0.966 0.365 1.983
35 0.651 0.965 0.364 1.980
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 0.656 0.976 0.369 2.001
41 0.651 0.960 0.357 1.967
42 0.652 0.963 0.359 1.973
43 0.711 0.915 0.075 1.701
44 0.157 0.004 0.000 0.161
45 0.153 0.004 0.000 0.157
46 0.152 0.004 0.000 0.156
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 0.145 0.001 0.000 0.145
54 0.146 0.001 0.000 0.147
55 0.148 0.001 0.000 0.148
56 0.101 0.000 0.000 0.101
--------------------------------------------------
tot 37.89 71.26 6.23 115.38
total amount of memory used by VASP MPI-rank0 152048. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10079. 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): 201.282
User time (sec): 166.250
System time (sec): 35.032
Elapsed time (sec): 201.869
Maximum memory used (kb): 635284.
Average memory used (kb): N/A
Minor page faults: 182515
Major page faults: 0
Voluntary context switches: 12958