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 09:05:45
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 0.710 0.034 0.633- 44 1.03 41 1.72 25 1.78
2 0.982 0.671 0.631- 45 1.03 42 1.73 26 1.77
3 0.320 0.301 0.631- 46 1.03 27 1.69 40 1.77
4 0.298 0.977 0.297- 47 1.02 28 1.72 38 1.73
5 0.023 0.320 0.297- 48 1.02 29 1.72 39 1.73
6 0.680 0.703 0.297- 49 1.02 30 1.72 37 1.73
7 0.707 0.039 0.499- 35 1.74 31 1.74 41 1.75
8 0.965 0.667 0.499- 32 1.74 36 1.75 42 1.76
9 0.332 0.296 0.498- 33 1.73 34 1.74 40 1.75
10 0.296 0.965 0.430- 34 1.74 38 1.75 32 1.75
11 0.036 0.331 0.430- 33 1.72 35 1.74 39 1.75
12 0.669 0.705 0.430- 36 1.74 37 1.75 31 1.76
13 0.699 0.034 0.364- 35 1.74 37 1.74 29 1.74
14 0.967 0.665 0.364- 36 1.74 38 1.74 30 1.74
15 0.336 0.302 0.364- 34 1.74 39 1.74 28 1.74
16 0.300 0.966 0.565- 40 1.71 32 1.72 26 1.80
17 0.035 0.339 0.563- 27 1.69 41 1.76 33 1.76
18 0.674 0.709 0.566- 31 1.73 42 1.73 25 1.82
19 0.334 0.667 0.356- 39 1.74 38 1.74 37 1.74
20 0.667 0.336 0.573- 40 1.74 41 1.74 42 1.75
21 0.336 0.668 0.499- 33 1.73 32 1.75 31 1.75
22 0.667 0.334 0.431- 36 1.73 35 1.73 34 1.73
23 0.343 0.678 0.646- 27 1.66 26 1.82 25 1.88
24 0.667 0.333 0.287- 30 1.74 29 1.74 28 1.74
25 0.623 0.771 0.642- 1 1.78 18 1.82 23 1.88
26 0.243 0.850 0.640- 2 1.77 16 1.80 23 1.82
27 0.208 0.441 0.621- 23 1.66 3 1.69 17 1.69
28 0.408 0.238 0.295- 50 1.49 4 1.72 24 1.74 15 1.74
29 0.762 0.170 0.295- 51 1.49 5 1.72 24 1.74 13 1.74
30 0.831 0.593 0.295- 52 1.49 6 1.72 24 1.74 14 1.74
31 0.600 0.776 0.499- 18 1.73 7 1.74 21 1.75 12 1.76
32 0.228 0.823 0.498- 16 1.72 8 1.74 21 1.75 10 1.75
33 0.181 0.408 0.496- 11 1.72 21 1.73 9 1.73 17 1.76
34 0.405 0.228 0.431- 22 1.73 15 1.74 10 1.74 9 1.74
35 0.773 0.178 0.431- 22 1.73 13 1.74 11 1.74 7 1.74
36 0.823 0.595 0.431- 22 1.73 14 1.74 12 1.74 8 1.75
37 0.596 0.772 0.362- 6 1.73 13 1.74 19 1.74 12 1.75
38 0.228 0.823 0.362- 4 1.73 14 1.74 19 1.74 10 1.75
39 0.177 0.405 0.362- 5 1.73 15 1.74 19 1.74 11 1.75
40 0.405 0.224 0.566- 16 1.71 20 1.74 9 1.75 3 1.77
41 0.771 0.178 0.568- 1 1.72 20 1.74 7 1.75 17 1.76
42 0.825 0.600 0.567- 18 1.73 2 1.73 20 1.75 8 1.76
43 0.058 0.219 0.831- 54 1.49 55 1.51 53 1.54 56 1.57
44 0.666 0.092 0.669- 1 1.03
45 0.901 0.619 0.672- 2 1.03
46 0.424 0.349 0.666- 3 1.03
47 0.301 0.907 0.258- 4 1.02
48 0.094 0.395 0.258- 5 1.02
49 0.605 0.698 0.258- 6 1.02
50 0.335 0.307 0.242- 28 1.49
51 0.694 0.028 0.242- 29 1.49
52 0.972 0.665 0.242- 30 1.49
53 0.912 0.281 0.802- 43 1.54
54 0.927 0.042 0.871- 43 1.49
55 0.198 0.394 0.872- 43 1.51
56 0.177 0.144 0.790- 43 1.57
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)
0.709977560 0.034070830 0.633285180
0.982321170 0.671442090 0.631291320
0.320361220 0.300764520 0.631115920
0.297605840 0.977486210 0.297360180
0.022853560 0.320062670 0.297369790
0.680173120 0.702550360 0.297400770
0.707316600 0.039007210 0.499077400
0.965195800 0.667376810 0.498590920
0.331935980 0.296342470 0.498478860
0.295968260 0.964628970 0.429829710
0.035963510 0.331462710 0.429833330
0.669120770 0.704612980 0.429871980
0.698817950 0.033850300 0.364008420
0.966603530 0.664957560 0.364004580
0.335530450 0.301662860 0.363968640
0.299853620 0.966213520 0.564584850
0.035296280 0.338696640 0.563329340
0.673706720 0.709098410 0.565947810
0.333635460 0.666809790 0.355669150
0.666909260 0.336104380 0.572642950
0.336340920 0.667885140 0.498934210
0.667042500 0.333582410 0.430857940
0.342876350 0.678021790 0.646065600
0.666946040 0.333373690 0.287299070
0.623223400 0.771225030 0.642302560
0.242662510 0.850499080 0.639647080
0.208066980 0.441388680 0.620555760
0.407594400 0.237894980 0.295165680
0.762416800 0.169509130 0.295180480
0.830766330 0.592699680 0.295206210
0.600033900 0.775964820 0.498899150
0.227651610 0.822895060 0.498190650
0.181227450 0.407612050 0.495630470
0.405350520 0.227546050 0.430844430
0.773052180 0.177917990 0.430860440
0.822678980 0.595255940 0.430875290
0.595842510 0.772364640 0.361757080
0.228071930 0.823454950 0.361743110
0.177019160 0.404616710 0.361726120
0.405128340 0.224449210 0.566061850
0.771370460 0.178388630 0.567561110
0.825380780 0.599599120 0.567361240
0.058019550 0.218916030 0.831191320
0.665762230 0.092325110 0.668701060
0.901164630 0.618614500 0.671560100
0.424210220 0.349012420 0.666399960
0.301293450 0.906525530 0.257947730
0.093668890 0.394758870 0.257947700
0.604538610 0.697548570 0.258079960
0.334992670 0.306749810 0.241754640
0.693603520 0.027957110 0.241806320
0.972273340 0.665360840 0.241817050
0.912004020 0.281301660 0.802312600
0.926702610 0.041871510 0.871096670
0.198093600 0.393635200 0.871993760
0.176673690 0.143925000 0.789551050
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)
0.70997756 0.03407083 0.63328518
0.98232117 0.67144209 0.63129132
0.32036122 0.30076452 0.63111592
0.29760584 0.97748621 0.29736018
0.02285356 0.32006267 0.29736979
0.68017312 0.70255036 0.29740077
0.70731660 0.03900721 0.49907740
0.96519580 0.66737681 0.49859092
0.33193598 0.29634247 0.49847886
0.29596826 0.96462897 0.42982971
0.03596351 0.33146271 0.42983333
0.66912077 0.70461298 0.42987198
0.69881795 0.03385030 0.36400842
0.96660353 0.66495756 0.36400458
0.33553045 0.30166286 0.36396864
0.29985362 0.96621352 0.56458485
0.03529628 0.33869664 0.56332934
0.67370672 0.70909841 0.56594781
0.33363546 0.66680979 0.35566915
0.66690926 0.33610438 0.57264295
0.33634092 0.66788514 0.49893421
0.66704250 0.33358241 0.43085794
0.34287635 0.67802179 0.64606560
0.66694604 0.33337369 0.28729907
0.62322340 0.77122503 0.64230256
0.24266251 0.85049908 0.63964708
0.20806698 0.44138868 0.62055576
0.40759440 0.23789498 0.29516568
0.76241680 0.16950913 0.29518048
0.83076633 0.59269968 0.29520621
0.60003390 0.77596482 0.49889915
0.22765161 0.82289506 0.49819065
0.18122745 0.40761205 0.49563047
0.40535052 0.22754605 0.43084443
0.77305218 0.17791799 0.43086044
0.82267898 0.59525594 0.43087529
0.59584251 0.77236464 0.36175708
0.22807193 0.82345495 0.36174311
0.17701916 0.40461671 0.36172612
0.40512834 0.22444921 0.56606185
0.77137046 0.17838863 0.56756111
0.82538078 0.59959912 0.56736124
0.05801955 0.21891603 0.83119132
0.66576223 0.09232511 0.66870106
0.90116463 0.61861450 0.67156010
0.42421022 0.34901242 0.66639996
0.30129345 0.90652553 0.25794773
0.09366889 0.39475887 0.25794770
0.60453861 0.69754857 0.25807996
0.33499267 0.30674981 0.24175464
0.69360352 0.02795711 0.24180632
0.97227334 0.66536084 0.24181705
0.91200402 0.28130166 0.80231260
0.92670261 0.04187151 0.87109667
0.19809360 0.39363520 0.87199376
0.17667369 0.14392500 0.78955105
position of ions in cartesian coordinates (Angst):
5.27331051 0.22454310 13.75811420
4.92064635 4.42512520 13.71479761
1.29354498 1.98218234 13.71098705
-1.45456032 6.44210263 6.46014694
-1.04392698 2.10936640 6.46035571
2.50292319 4.63014360 6.46102875
5.23427753 0.25707621 10.84245152
4.80579022 4.39833305 10.83188275
1.39845522 1.95303891 10.82944825
-1.41810036 6.35736726 9.33804615
-0.98753719 2.18449813 9.33812480
2.41096618 4.64373726 9.33896447
5.18922466 0.22308970 7.90807928
4.82570837 4.38238903 7.90799586
1.40556508 1.98810283 7.90721506
-1.39456189 6.36781020 12.26560022
-1.02014005 2.23217319 12.23832428
2.42879826 4.67329839 12.29521051
0.00175461 4.39459612 7.72690873
3.79631727 2.21508896 12.44066236
0.01825152 4.40168319 10.83934072
3.80692736 2.19846797 9.36038444
0.02941623 4.46848857 14.03576870
3.80698748 2.19709240 6.24156942
1.80822596 5.08274260 13.95401669
-1.38949278 5.60519658 13.89632642
-0.09609459 2.90896296 13.48156768
2.19661164 1.56784194 6.41247145
5.15702994 1.11714641 6.41279298
4.06692552 3.90617497 6.41335196
1.61371820 5.11398008 10.83857904
-1.39869247 5.42327286 10.82318689
-0.17182363 2.68635878 10.76756700
2.21891348 1.49963753 9.36009093
5.20596966 1.17256483 9.36043875
3.99565394 3.92302195 9.36076137
1.59552034 5.09025317 7.85916895
-1.39762421 5.42696280 7.85886545
-0.19245153 2.66661805 7.85849634
2.22900621 1.47922787 12.29768803
5.19138093 1.17566657 12.33025944
3.99968885 3.95164559 12.32591727
-0.39144826 1.44276156 18.05762312
4.71517211 0.60846673 14.52752384
4.50405242 4.07696606 14.58963646
1.90025501 2.30015913 14.47753247
-1.15649105 5.97443774 5.60391185
-0.78924036 2.60165016 5.60391120
1.94637419 4.59717941 5.60678455
1.38211664 2.02162827 5.25211714
5.17196637 0.18425075 5.25323988
4.86732131 4.38504684 5.25347299
5.87002092 1.85391277 17.43023321
6.89291294 0.27595332 18.92456644
0.00971040 2.59424464 18.94405572
0.79685530 0.94853473 17.15298867
--------------------------------------------------------------------------------------------------------
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 152053. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10084. 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 2913
Maximum index for augmentation-charges 1814 (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 : 1107
total energy-change (2. order) : 0.1361255E+04 (-0.7840911E+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 = 33715.05066354
-Hartree energ DENC = -41192.59964938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85280157
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = 0.00097452
eigenvalues EBANDS = -413.44428671
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1361.25455504 eV
energy without entropy = 1361.25358052 energy(sigma->0) = 1361.25423020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.1580810E+04 (-0.1535568E+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 = 33715.05066354
-Hartree energ DENC = -41192.59964938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85280157
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.04195339
eigenvalues EBANDS = -1994.21121011
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.55529627 eV
energy without entropy = -219.51334288 energy(sigma->0) = -219.54131180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.2124385E+03 (-0.2111445E+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 = 33715.05066354
-Hartree energ DENC = -41192.59964938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85280157
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03170514
eigenvalues EBANDS = -2206.65997160
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.99380951 eV
energy without entropy = -431.96210437 energy(sigma->0) = -431.98324113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) :-0.8082026E+01 (-0.8058599E+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 = 33715.05066354
-Hartree energ DENC = -41192.59964938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85280157
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03070447
eigenvalues EBANDS = -2214.74299856
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.07583579 eV
energy without entropy = -440.04513132 energy(sigma->0) = -440.06560097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.2782834E+00 (-0.2780690E+00)
number of electron 209.0000005 magnetization
augmentation part 5.2261414 magnetization
Broyden mixing:
rms(total) = 0.50974E+01 rms(broyden)= 0.50956E+01
rms(prec ) = 0.53923E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41192.59964938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85280157
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03070539
eigenvalues EBANDS = -2215.02128101
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.35411917 eV
energy without entropy = -440.32341378 energy(sigma->0) = -440.34388404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) : 0.5286862E+02 (-0.2127028E+02)
number of electron 209.0000005 magnetization
augmentation part 2.5366633 magnetization
Broyden mixing:
rms(total) = 0.23497E+01 rms(broyden)= 0.23489E+01
rms(prec ) = 0.23991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41632.60020636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97342489
PAW double counting = 14177.28155011 -13876.64978116
entropy T*S EENTRO = 0.01797323
eigenvalues EBANDS = -1744.37985144
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.48550096 eV
energy without entropy = -387.50347419 energy(sigma->0) = -387.49149204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) : 0.8938388E+00 (-0.1915131E+01)
number of electron 209.0000005 magnetization
augmentation part 2.2097652 magnetization
Broyden mixing:
rms(total) = 0.11806E+01 rms(broyden)= 0.11804E+01
rms(prec ) = 0.12202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41749.00322062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.85739683
PAW double counting = 22210.32179650 -21911.46100500
entropy T*S EENTRO = -0.00133852
eigenvalues EBANDS = -1631.17668113
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.59166218 eV
energy without entropy = -386.59032366 energy(sigma->0) = -386.59121601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.5944718E+00 (-0.6636146E+00)
number of electron 209.0000005 magnetization
augmentation part 2.2688593 magnetization
Broyden mixing:
rms(total) = 0.58526E+00 rms(broyden)= 0.58518E+00
rms(prec ) = 0.63227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.0216 1.1887 0.7637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41804.27774939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.91904895
PAW double counting = 26518.04976722 -26220.29785038
entropy T*S EENTRO = 0.00427088
eigenvalues EBANDS = -1576.26606745
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.99719041 eV
energy without entropy = -386.00146129 energy(sigma->0) = -385.99861403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.4038751E+00 (-0.2838640E+00)
number of electron 209.0000005 magnetization
augmentation part 2.2930297 magnetization
Broyden mixing:
rms(total) = 0.22013E+00 rms(broyden)= 0.21994E+00
rms(prec ) = 0.25788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
2.3928 1.0891 1.0891 0.5675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41850.30496707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.57574265
PAW double counting = 29147.48807266 -28850.38375083
entropy T*S EENTRO = -0.00682578
eigenvalues EBANDS = -1530.83297666
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59331527 eV
energy without entropy = -385.58648949 energy(sigma->0) = -385.59104001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) : 0.6408604E-01 (-0.8925548E-01)
number of electron 209.0000005 magnetization
augmentation part 2.2744360 magnetization
Broyden mixing:
rms(total) = 0.14331E+00 rms(broyden)= 0.14316E+00
rms(prec ) = 0.17534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.2954 1.3619 1.0608 1.0608 0.4852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41879.85823400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55363842
PAW double counting = 30121.74986835 -29824.86795814
entropy T*S EENTRO = -0.01453718
eigenvalues EBANDS = -1501.96339645
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52922923 eV
energy without entropy = -385.51469205 energy(sigma->0) = -385.52438350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) : 0.5402503E-03 (-0.7310938E-01)
number of electron 209.0000006 magnetization
augmentation part 2.2697641 magnetization
Broyden mixing:
rms(total) = 0.12571E+00 rms(broyden)= 0.12557E+00
rms(prec ) = 0.15668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.2492 2.2492 1.0685 1.0685 0.7575 0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41892.03717199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.70927573
PAW double counting = 29989.51314027 -29692.58113321
entropy T*S EENTRO = -0.01468957
eigenvalues EBANDS = -1489.98949997
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52868898 eV
energy without entropy = -385.51399941 energy(sigma->0) = -385.52379245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.3425176E-01 (-0.1333491E-01)
number of electron 209.0000006 magnetization
augmentation part 2.2643771 magnetization
Broyden mixing:
rms(total) = 0.24889E-01 rms(broyden)= 0.24748E-01
rms(prec ) = 0.33414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
2.4644 2.4644 1.1697 1.1697 1.0132 0.7900 0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41905.15970850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.86203005
PAW double counting = 29940.92182799 -29643.95802135
entropy T*S EENTRO = -0.03005942
eigenvalues EBANDS = -1477.00189576
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49443721 eV
energy without entropy = -385.46437779 energy(sigma->0) = -385.48441741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.1046330E-02 (-0.1095497E-02)
number of electron 209.0000006 magnetization
augmentation part 2.2688326 magnetization
Broyden mixing:
rms(total) = 0.14493E-01 rms(broyden)= 0.14489E-01
rms(prec ) = 0.21131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
2.6533 2.6533 1.1540 1.1540 1.0599 0.9174 0.8284 0.4195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41914.58496557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.92023374
PAW double counting = 29897.40191033 -29600.42072086
entropy T*S EENTRO = -0.03004202
eigenvalues EBANDS = -1467.65119627
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49339088 eV
energy without entropy = -385.46334886 energy(sigma->0) = -385.48337688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.5842960E-03 (-0.5478896E-03)
number of electron 209.0000006 magnetization
augmentation part 2.2668683 magnetization
Broyden mixing:
rms(total) = 0.13508E-01 rms(broyden)= 0.13497E-01
rms(prec ) = 0.18760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
2.8607 2.7117 1.0973 1.0973 1.1699 1.1699 0.9731 0.7490 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41920.79724624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.97396281
PAW double counting = 29856.16531666 -29559.17618786
entropy T*S EENTRO = -0.03023179
eigenvalues EBANDS = -1461.50097852
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49397518 eV
energy without entropy = -385.46374339 energy(sigma->0) = -385.48389792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.7830170E-03 (-0.9099524E-04)
number of electron 209.0000006 magnetization
augmentation part 2.2675923 magnetization
Broyden mixing:
rms(total) = 0.71703E-02 rms(broyden)= 0.71696E-02
rms(prec ) = 0.11003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
3.2641 2.4850 2.1377 1.1753 1.1753 1.0860 1.0860 0.8168 0.8168 0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41924.78321038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99114359
PAW double counting = 29833.25552312 -29536.26091332
entropy T*S EENTRO = -0.03026465
eigenvalues EBANDS = -1457.53842632
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49475820 eV
energy without entropy = -385.46449354 energy(sigma->0) = -385.48466998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) :-0.1816203E-02 (-0.4918020E-04)
number of electron 209.0000006 magnetization
augmentation part 2.2675273 magnetization
Broyden mixing:
rms(total) = 0.63952E-02 rms(broyden)= 0.63949E-02
rms(prec ) = 0.87885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
3.9147 2.4745 2.4745 1.1551 1.1551 0.4189 1.0956 1.0956 0.7822 0.9718
0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41929.68139446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.01724567
PAW double counting = 29834.82497306 -29537.83341425
entropy T*S EENTRO = -0.03027512
eigenvalues EBANDS = -1452.66509906
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49657440 eV
energy without entropy = -385.46629928 energy(sigma->0) = -385.48648269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.9643986E-03 (-0.1085478E-03)
number of electron 209.0000006 magnetization
augmentation part 2.2675461 magnetization
Broyden mixing:
rms(total) = 0.52681E-02 rms(broyden)= 0.52596E-02
rms(prec ) = 0.69192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
3.9777 2.5009 2.5009 1.2903 1.2903 0.4189 1.1891 1.1891 0.7604 0.9822
0.9822 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41932.05765167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.02295180
PAW double counting = 29830.12591080 -29533.13278882
entropy T*S EENTRO = -0.03019320
eigenvalues EBANDS = -1450.29715749
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49753880 eV
energy without entropy = -385.46734560 energy(sigma->0) = -385.48747440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) :-0.1048687E-02 (-0.3382797E-04)
number of electron 209.0000006 magnetization
augmentation part 2.2673750 magnetization
Broyden mixing:
rms(total) = 0.17717E-02 rms(broyden)= 0.17691E-02
rms(prec ) = 0.24972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
5.0634 2.8160 2.5148 2.2621 1.1781 1.1781 0.4189 1.0868 1.0868 1.0045
1.0045 0.8606 0.7711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41933.43843703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.02097914
PAW double counting = 29839.27436586 -29542.28088980
entropy T*S EENTRO = -0.03027121
eigenvalues EBANDS = -1448.91572422
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49858749 eV
energy without entropy = -385.46831627 energy(sigma->0) = -385.48849708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) :-0.5217991E-03 (-0.6398082E-05)
number of electron 209.0000006 magnetization
augmentation part 2.2674089 magnetization
Broyden mixing:
rms(total) = 0.15556E-02 rms(broyden)= 0.15554E-02
rms(prec ) = 0.18933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
5.6139 2.8800 2.6512 2.1724 1.2231 1.2231 0.4189 1.1131 1.1131 1.0069
1.0069 0.7656 0.9329 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41934.42358597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.02090913
PAW double counting = 29839.49106997 -29542.49671039
entropy T*S EENTRO = -0.03026424
eigenvalues EBANDS = -1447.93191755
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49910928 eV
energy without entropy = -385.46884504 energy(sigma->0) = -385.48902120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) :-0.1489767E-03 (-0.5508268E-05)
number of electron 209.0000006 magnetization
augmentation part 2.2673834 magnetization
Broyden mixing:
rms(total) = 0.15525E-02 rms(broyden)= 0.15514E-02
rms(prec ) = 0.19883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
6.0738 3.0061 2.5943 2.0561 1.2958 1.2958 0.4189 1.1051 1.1051 1.1322
1.1322 1.0589 0.7617 0.8950 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41934.63122183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.02114604
PAW double counting = 29839.11530461 -29542.12096071
entropy T*S EENTRO = -0.03028436
eigenvalues EBANDS = -1447.72463178
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49925826 eV
energy without entropy = -385.46897390 energy(sigma->0) = -385.48916348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.1022742E-03 (-0.1756315E-05)
number of electron 209.0000006 magnetization
augmentation part 2.2674098 magnetization
Broyden mixing:
rms(total) = 0.51371E-03 rms(broyden)= 0.51312E-03
rms(prec ) = 0.75361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
6.7082 3.3388 2.4015 2.4015 1.2596 1.2596 1.4027 1.4027 0.4189 1.0879
1.0879 1.0700 1.0700 0.7632 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41934.71018437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.02097943
PAW double counting = 29838.29790300 -29541.30361164
entropy T*S EENTRO = -0.03027359
eigenvalues EBANDS = -1447.64556313
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49936054 eV
energy without entropy = -385.46908695 energy(sigma->0) = -385.48926934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1269490E-03 (-0.8621327E-06)
number of electron 209.0000006 magnetization
augmentation part 2.2673993 magnetization
Broyden mixing:
rms(total) = 0.48830E-03 rms(broyden)= 0.48826E-03
rms(prec ) = 0.62410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7948
7.4513 3.8216 2.5897 2.5897 1.6904 1.2953 1.2953 0.4189 1.2219 1.2219
1.1558 1.1558 1.0247 1.0247 0.7622 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41934.76223759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.02079617
PAW double counting = 29837.26786140 -29540.27350936
entropy T*S EENTRO = -0.03027275
eigenvalues EBANDS = -1447.59351512
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49948748 eV
energy without entropy = -385.46921473 energy(sigma->0) = -385.48939657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.4960998E-04 (-0.7610863E-06)
number of electron 209.0000006 magnetization
augmentation part 2.2674046 magnetization
Broyden mixing:
rms(total) = 0.29743E-03 rms(broyden)= 0.29691E-03
rms(prec ) = 0.34996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
7.7358 4.2553 2.7173 2.7173 1.8480 1.5258 1.5258 1.2482 1.2482 0.4189
1.0603 1.0603 1.0873 1.0873 0.9101 0.9101 0.7599 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41934.76216785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.02095723
PAW double counting = 29837.18501723 -29540.19075946
entropy T*S EENTRO = -0.03026522
eigenvalues EBANDS = -1447.59370879
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49953709 eV
energy without entropy = -385.46927188 energy(sigma->0) = -385.48944869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1662983E-04 (-0.1800879E-06)
number of electron 209.0000006 magnetization
augmentation part 2.2674114 magnetization
Broyden mixing:
rms(total) = 0.18914E-03 rms(broyden)= 0.18911E-03
rms(prec ) = 0.22390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
7.9243 4.5612 2.8891 2.6466 2.1352 1.5084 1.5084 1.1812 1.1812 0.4189
1.1238 1.1238 1.0815 1.0815 0.7627 0.9015 0.9015 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41934.75531056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.02102161
PAW double counting = 29836.92982870 -29539.93559267
entropy T*S EENTRO = -0.03026431
eigenvalues EBANDS = -1447.60062625
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49955372 eV
energy without entropy = -385.46928942 energy(sigma->0) = -385.48946562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3423047E-05 (-0.5670423E-07)
number of electron 209.0000006 magnetization
augmentation part 2.2674114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33715.05066354
-Hartree energ DENC = -41934.75708435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.02118706
PAW double counting = 29836.96890251 -29539.97471537
entropy T*S EENTRO = -0.03026399
eigenvalues EBANDS = -1447.59897277
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49955715 eV
energy without entropy = -385.46929316 energy(sigma->0) = -385.48946915
--------------------------------------------------------------------------------------------------------
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 -67.6269 2 -67.6624 3 -68.3858 4 -67.6936 5 -67.7107
6 -67.6928 7 -67.5196 8 -67.4351 9 -67.6176 10 -67.4862
11 -67.6369 12 -67.4727 13 -67.4790 14 -67.4446 15 -67.4829
16 -67.3373 17 -68.0077 18 -67.2484 19 -67.3710 20 -67.4091
21 -67.3620 22 -67.2131 23 -67.8138 24 -67.3246 25 -88.1604
26 -88.2305 27 -89.7083 28 -88.6850 29 -88.6847 30 -88.6706
31 -88.8970 32 -88.8845 33 -89.1310 34 -88.9547 35 -88.9732
36 -88.8953 37 -88.9160 38 -88.9119 39 -88.9706 40 -89.0762
41 -89.0421 42 -88.8058 43 -88.3002 44 -38.4943 45 -38.3941
46 -38.9362 47 -38.7836 48 -38.7994 49 -38.7834 50 -35.5499
51 -35.5478 52 -35.5380 53 -35.6869 54 -35.5678 55 -35.6599
56 -35.6225
E-fermi : 1.2979 XC(G=0): -5.9628 alpha+bet : -6.4256
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.8313 2.00000
2 -17.2826 2.00000
3 -16.5525 2.00000
4 -16.4384 2.00000
5 -16.3608 2.00000
6 -16.1165 2.00000
7 -16.0164 2.00000
8 -15.8617 2.00000
9 -15.7433 2.00000
10 -15.6662 2.00000
11 -15.5509 2.00000
12 -15.5442 2.00000
13 -15.4918 2.00000
14 -15.4427 2.00000
15 -15.2277 2.00000
16 -15.1107 2.00000
17 -15.0176 2.00000
18 -14.9280 2.00000
19 -14.7516 2.00000
20 -14.6365 2.00000
21 -14.4936 2.00000
22 -14.4187 2.00000
23 -14.3421 2.00000
24 -14.2205 2.00000
25 -9.0062 2.00000
26 -8.9230 2.00000
27 -8.8334 2.00000
28 -8.7796 2.00000
29 -8.3272 2.00000
30 -8.2236 2.00000
31 -8.1029 2.00000
32 -8.0500 2.00000
33 -7.9798 2.00000
34 -7.7772 2.00000
35 -7.6496 2.00000
36 -7.6253 2.00000
37 -7.5012 2.00000
38 -7.2890 2.00000
39 -7.1880 2.00000
40 -7.1738 2.00000
41 -7.1216 2.00000
42 -6.9351 2.00000
43 -6.4251 2.00000
44 -6.3287 2.00000
45 -6.2432 2.00000
46 -6.1228 2.00000
47 -6.0926 2.00000
48 -5.8051 2.00000
49 -5.6009 2.00000
50 -5.5111 2.00000
51 -5.4926 2.00000
52 -5.3805 2.00000
53 -5.3408 2.00000
54 -5.2908 2.00000
55 -5.2568 2.00000
56 -5.1591 2.00000
57 -5.1259 2.00000
58 -5.0914 2.00000
59 -4.9514 2.00000
60 -4.7719 2.00000
61 -4.7242 2.00000
62 -4.6273 2.00000
63 -4.5963 2.00000
64 -4.5744 2.00000
65 -4.3747 2.00000
66 -4.2891 2.00000
67 -4.0372 2.00000
68 -4.0115 2.00000
69 -3.9387 2.00000
70 -3.6623 2.00000
71 -3.6486 2.00000
72 -3.4809 2.00000
73 -3.3949 2.00000
74 -3.3477 2.00000
75 -3.3374 2.00000
76 -3.3178 2.00000
77 -3.1353 2.00000
78 -3.0867 2.00000
79 -3.0563 2.00000
80 -3.0056 2.00000
81 -2.9448 2.00000
82 -2.8851 2.00000
83 -2.6169 2.00000
84 -2.2174 2.00000
85 -2.0414 2.00000
86 -1.8347 2.00000
87 -1.6426 2.00000
88 -1.5820 2.00000
89 -1.5154 2.00000
90 -1.4745 2.00000
91 -1.4236 2.00000
92 -1.4088 2.00000
93 -1.3598 2.00000
94 -1.2761 2.00000
95 -1.2414 2.00000
96 -1.2080 2.00000
97 -1.1932 2.00000
98 -1.1773 2.00000
99 -1.0698 2.00000
100 -0.9621 2.00000
101 -0.8404 2.00000
102 -0.1812 2.00000
103 -0.0956 2.00000
104 0.9752 2.04490
105 1.0794 2.06447
106 2.3743 -0.00000
107 3.9035 -0.00000
108 3.9535 -0.00000
109 4.4864 -0.00000
110 4.7913 -0.00000
111 4.8578 -0.00000
112 5.0181 -0.00000
113 5.0312 -0.00000
114 5.1020 -0.00000
115 5.1799 -0.00000
116 5.2578 -0.00000
117 5.4242 -0.00000
118 5.4823 -0.00000
119 5.5321 -0.00000
120 5.5752 -0.00000
121 5.6064 -0.00000
122 5.6382 -0.00000
123 5.7983 -0.00000
124 5.8256 -0.00000
125 5.9598 -0.00000
126 6.0451 -0.00000
127 6.1156 -0.00000
128 6.1675 -0.00000
129 6.2627 -0.00000
130 6.3308 -0.00000
131 6.5251 -0.00000
132 6.5442 -0.00000
133 6.6226 0.00000
134 6.8041 0.00000
135 6.8418 0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -17.4244 2.00000
2 -17.2456 2.00000
3 -16.9310 2.00000
4 -16.7131 2.00000
5 -16.5446 2.00000
6 -16.3041 2.00000
7 -16.1425 2.00000
8 -16.0366 2.00000
9 -15.9767 2.00000
10 -15.8216 2.00000
11 -15.4393 2.00000
12 -15.3805 2.00000
13 -15.3095 2.00000
14 -15.1604 2.00000
15 -15.0071 2.00000
16 -14.9855 2.00000
17 -14.7455 2.00000
18 -14.7113 2.00000
19 -14.6464 2.00000
20 -14.5242 2.00000
21 -14.4839 2.00000
22 -14.4495 2.00000
23 -14.4090 2.00000
24 -14.3345 2.00000
25 -9.2275 2.00000
26 -8.9935 2.00000
27 -8.8966 2.00000
28 -8.7277 2.00000
29 -8.5092 2.00000
30 -8.4792 2.00000
31 -8.4405 2.00000
32 -8.1182 2.00000
33 -8.0481 2.00000
34 -7.9666 2.00000
35 -7.7843 2.00000
36 -7.6665 2.00000
37 -7.5211 2.00000
38 -7.3751 2.00000
39 -7.1092 2.00000
40 -7.0467 2.00000
41 -6.8574 2.00000
42 -6.7316 2.00000
43 -6.6862 2.00000
44 -6.3787 2.00000
45 -6.3153 2.00000
46 -6.1822 2.00000
47 -5.9814 2.00000
48 -5.7937 2.00000
49 -5.7064 2.00000
50 -5.6619 2.00000
51 -5.4191 2.00000
52 -5.2943 2.00000
53 -5.2266 2.00000
54 -5.1374 2.00000
55 -5.0564 2.00000
56 -5.0315 2.00000
57 -4.9840 2.00000
58 -4.8845 2.00000
59 -4.7941 2.00000
60 -4.6803 2.00000
61 -4.5961 2.00000
62 -4.5337 2.00000
63 -4.4709 2.00000
64 -4.4243 2.00000
65 -4.3086 2.00000
66 -4.2066 2.00000
67 -4.1463 2.00000
68 -3.9883 2.00000
69 -3.8995 2.00000
70 -3.7433 2.00000
71 -3.5876 2.00000
72 -3.4894 2.00000
73 -3.4185 2.00000
74 -3.3441 2.00000
75 -3.3059 2.00000
76 -3.1518 2.00000
77 -3.1481 2.00000
78 -2.9602 2.00000
79 -2.9165 2.00000
80 -2.8904 2.00000
81 -2.7766 2.00000
82 -2.6475 2.00000
83 -2.5520 2.00000
84 -2.3399 2.00000
85 -2.2558 2.00000
86 -2.1446 2.00000
87 -1.9186 2.00000
88 -1.8508 2.00000
89 -1.6613 2.00000
90 -1.6072 2.00000
91 -1.5687 2.00000
92 -1.5396 2.00000
93 -1.3962 2.00000
94 -1.3172 2.00000
95 -1.2217 2.00000
96 -1.1169 2.00000
97 -1.0725 2.00000
98 -0.9906 2.00000
99 -0.8803 2.00000
100 -0.8395 2.00000
101 -0.7178 2.00000
102 -0.5795 2.00000
103 -0.4974 2.00000
104 0.9724 2.04362
105 1.3276 0.75170
106 2.5461 -0.00000
107 4.1700 -0.00000
108 4.4175 -0.00000
109 4.5890 -0.00000
110 4.6199 -0.00000
111 4.7871 -0.00000
112 4.9137 -0.00000
113 4.9666 -0.00000
114 5.0560 -0.00000
115 5.1357 -0.00000
116 5.2196 -0.00000
117 5.3493 -0.00000
118 5.4841 -0.00000
119 5.5480 -0.00000
120 5.5884 -0.00000
121 5.6967 -0.00000
122 5.7870 -0.00000
123 5.8645 -0.00000
124 5.8959 -0.00000
125 5.9687 -0.00000
126 6.0939 -0.00000
127 6.1453 -0.00000
128 6.1980 -0.00000
129 6.2231 -0.00000
130 6.3000 -0.00000
131 6.3428 -0.00000
132 6.3862 -0.00000
133 6.4007 -0.00000
134 6.6264 0.00000
135 6.6550 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -17.4975 2.00000
2 -17.1440 2.00000
3 -16.9816 2.00000
4 -16.5726 2.00000
5 -16.5631 2.00000
6 -16.3060 2.00000
7 -16.2132 2.00000
8 -16.1036 2.00000
9 -15.8674 2.00000
10 -15.8461 2.00000
11 -15.5709 2.00000
12 -15.3908 2.00000
13 -15.2472 2.00000
14 -15.1974 2.00000
15 -15.0113 2.00000
16 -14.9440 2.00000
17 -14.8258 2.00000
18 -14.6840 2.00000
19 -14.6088 2.00000
20 -14.5221 2.00000
21 -14.4638 2.00000
22 -14.4252 2.00000
23 -14.3974 2.00000
24 -14.3366 2.00000
25 -9.2009 2.00000
26 -9.0085 2.00000
27 -8.8979 2.00000
28 -8.7642 2.00000
29 -8.4957 2.00000
30 -8.4738 2.00000
31 -8.3611 2.00000
32 -8.1783 2.00000
33 -8.0476 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 38171.87371 38194.09371-42650.95058 -23.42877 54.02131 30.19720
Hartree 40200.68053 40203.76892-38469.67082 -6.28805 5.40039 2.67228
E(xc) -822.38213 -822.87876 -822.75613 0.03033 -0.02260 -0.31719
Local -81076.63668-81108.95924 78483.76930 32.56078 -54.21926 -40.50142
n-local 309.09537 316.61856 322.54673 -2.37787 5.08890 6.68468
augment -70.87887 -71.36192 -73.28123 0.19711 -0.46262 -0.51756
Kinetic 3148.75575 3152.07503 3061.34570 -0.34412 -10.28313 2.62197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5430660 -0.6944293 -13.0477770 0.3494002 -0.4770149 0.8399594
in kB -5.2098698 -1.0211174 -19.1859874 0.5137723 -0.7014222 1.2351108
external PRESSURE = -8.4723249 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
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 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)
-----------------------------------------------------------------------------------
5.27331 0.22454 13.75811 0.005896 -0.090400 0.064509
4.92065 4.42513 13.71480 -0.005522 -0.072080 0.196945
1.29354 1.98218 13.71099 0.067688 -0.072983 0.064091
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2.50292 4.63014 6.46103 -0.025471 0.001850 0.012100
5.23428 0.25708 10.84245 -0.000826 -0.019450 -0.038626
4.80579 4.39833 10.83188 -0.004430 -0.011455 -0.025226
1.39846 1.95304 10.82945 0.022793 -0.009398 -0.029100
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2.41097 4.64374 9.33896 -0.105012 0.114553 0.276773
5.18922 0.22309 7.90808 0.033780 0.019161 0.089233
4.82571 4.38239 7.90800 0.026174 -0.005325 0.016309
1.40557 1.98810 7.90722 -0.058817 0.004596 0.081900
-1.39456 6.36781 12.26560 0.005038 -0.035561 0.014422
-1.02014 2.23217 12.23832 -0.021144 -0.020572 -0.091510
2.42880 4.67330 12.29521 0.006556 -0.014032 0.050143
0.00175 4.39460 7.72691 -0.013883 -0.028979 0.055336
3.79632 2.21509 12.44066 -0.034884 -0.001140 0.001222
0.01825 4.40168 10.83934 0.003591 0.024353 -0.011217
3.80693 2.19847 9.36038 0.002018 -0.018310 -0.011866
0.02942 4.46849 14.03577 -0.009360 0.064171 0.061458
3.80699 2.19709 6.24157 -0.004412 -0.003943 0.028536
1.80823 5.08274 13.95402 0.072195 0.035758 0.065504
-1.38949 5.60520 13.89633 -0.033978 0.064718 0.069791
-0.09609 2.90896 13.48157 0.074867 0.055784 -0.197073
2.19661 1.56784 6.41247 0.015373 -0.005356 -0.065304
5.15703 1.11715 6.41279 -0.015194 0.000357 -0.062129
4.06693 3.90617 6.41335 0.012261 0.016806 -0.037872
1.61372 5.11398 10.83858 0.000129 0.027287 -0.046422
-1.39869 5.42327 10.82319 -0.023102 -0.024474 -0.054961
-0.17182 2.68636 10.76757 -0.060086 -0.025776 -0.021156
2.21891 1.49964 9.36009 0.154026 -0.075673 -0.129083
5.20597 1.17256 9.36044 -0.152174 -0.005022 0.064596
3.99565 3.92302 9.36076 0.020552 0.042143 0.124699
1.59552 5.09025 7.85917 0.045210 -0.013816 0.072541
-1.39762 5.42696 7.85887 -0.048057 0.024753 0.017414
-0.19245 2.66662 7.85850 0.045680 0.023643 -0.227841
2.22901 1.47923 12.29769 -0.019131 0.023123 0.012751
5.19138 1.17567 12.33026 -0.023090 0.015661 -0.031870
3.99969 3.95165 12.32592 -0.042856 -0.008621 -0.078994
-0.39145 1.44276 18.05762 0.092778 -0.171846 -0.191234
4.71517 0.60847 14.52752 0.003415 0.005136 -0.001297
4.50405 4.07697 14.58964 0.044620 0.084047 -0.155988
1.90026 2.30016 14.47753 -0.039575 0.002374 -0.031709
-1.15649 5.97444 5.60391 0.002925 0.009322 -0.001340
-0.78924 2.60165 5.60391 -0.006221 0.004878 0.006647
1.94637 4.59718 5.60678 0.001811 -0.006178 -0.005228
1.38212 2.02163 5.25212 0.008674 -0.000966 0.011379
5.17197 0.18425 5.25324 -0.002140 0.009560 0.010327
4.86732 4.38505 5.25347 -0.006869 -0.007952 0.004271
5.87002 1.85391 17.43023 0.848936 -0.219751 -0.101218
6.89291 0.27595 18.92457 0.002082 -0.032095 0.096395
0.00971 2.59424 18.94406 0.091192 -0.198125 -0.228196
0.79686 0.94853 17.15299 -1.025621 0.612753 0.396198
-----------------------------------------------------------------------------------
total drift: -0.005012 0.000996 0.039797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -385.4995571477 eV
energy without entropy= -385.4692931577 energy(sigma->0) = -385.48946915
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.207 0.010 3.193
2 0.977 2.203 0.010 3.189
3 0.981 2.205 0.011 3.197
4 0.967 2.240 0.010 3.217
5 0.967 2.240 0.010 3.217
6 0.968 2.240 0.010 3.217
7 0.970 2.217 0.006 3.192
8 0.970 2.215 0.006 3.191
9 0.971 2.219 0.006 3.195
10 0.970 2.214 0.006 3.190
11 0.971 2.226 0.006 3.202
12 0.970 2.211 0.006 3.187
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 0.976 2.210 0.007 3.192
17 0.976 2.218 0.007 3.201
18 0.977 2.196 0.006 3.180
19 0.973 2.213 0.006 3.193
20 0.974 2.211 0.006 3.191
21 0.974 2.221 0.006 3.201
22 0.972 2.230 0.006 3.209
23 1.005 2.120 0.008 3.132
24 0.976 2.216 0.007 3.198
25 0.741 0.817 0.187 1.744
26 0.726 0.846 0.204 1.776
27 0.696 0.963 0.316 1.975
28 0.668 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 0.955 0.355 1.961
32 0.652 0.961 0.360 1.972
33 0.653 0.973 0.373 1.998
34 0.651 0.965 0.364 1.980
35 0.651 0.964 0.363 1.978
36 0.651 0.964 0.363 1.978
37 0.651 0.963 0.359 1.973
38 0.651 0.963 0.360 1.974
39 0.651 0.964 0.360 1.974
40 0.652 0.959 0.358 1.969
41 0.651 0.956 0.355 1.962
42 0.653 0.961 0.356 1.970
43 0.694 0.981 0.092 1.767
44 0.157 0.004 0.000 0.162
45 0.155 0.004 0.000 0.159
46 0.155 0.004 0.000 0.159
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 0.155
53 0.142 0.001 0.000 0.143
54 0.149 0.001 0.000 0.150
55 0.147 0.001 0.000 0.147
56 0.138 0.001 0.000 0.138
--------------------------------------------------
tot 38.03 71.24 6.22 115.50
total amount of memory used by VASP MPI-rank0 152053. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10084. 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): 202.683
User time (sec): 165.424
System time (sec): 37.259
Elapsed time (sec): 203.995
Maximum memory used (kb): 634032.
Average memory used (kb): N/A
Minor page faults: 181677
Major page faults: 0
Voluntary context switches: 13453