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 0.709 0.033 0.634- 44 1.03 41 1.72 25 1.78
2 0.982 0.673 0.632- 45 1.03 42 1.73 26 1.76
3 0.321 0.301 0.632- 46 1.03 27 1.68 40 1.77
4 0.298 0.978 0.298- 47 1.02 28 1.72 38 1.73
5 0.023 0.320 0.298- 48 1.02 29 1.72 39 1.73
6 0.681 0.703 0.298- 49 1.02 30 1.72 37 1.73
7 0.707 0.039 0.500- 35 1.74 31 1.74 41 1.75
8 0.966 0.668 0.500- 32 1.74 36 1.75 42 1.76
9 0.332 0.297 0.500- 33 1.73 34 1.74 40 1.75
10 0.296 0.965 0.431- 34 1.74 38 1.75 32 1.75
11 0.036 0.332 0.431- 33 1.72 35 1.74 39 1.75
12 0.669 0.705 0.431- 36 1.74 37 1.75 31 1.76
13 0.699 0.034 0.365- 35 1.74 37 1.74 29 1.74
14 0.967 0.665 0.365- 36 1.74 38 1.74 30 1.74
15 0.336 0.302 0.365- 34 1.74 39 1.74 28 1.74
16 0.300 0.967 0.565- 40 1.71 32 1.72 26 1.80
17 0.035 0.338 0.565- 27 1.69 41 1.75 33 1.76
18 0.673 0.709 0.567- 31 1.72 42 1.73 25 1.81
19 0.334 0.667 0.357- 39 1.74 38 1.74 37 1.74
20 0.667 0.336 0.574- 40 1.74 41 1.74 42 1.75
21 0.336 0.668 0.500- 33 1.73 32 1.75 31 1.75
22 0.667 0.334 0.432- 36 1.73 35 1.73 34 1.73
23 0.341 0.676 0.647- 27 1.66 26 1.82 25 1.88
24 0.667 0.334 0.288- 30 1.74 29 1.74 28 1.74
25 0.621 0.770 0.643- 1 1.78 18 1.81 23 1.88
26 0.243 0.850 0.640- 2 1.76 16 1.80 23 1.82
27 0.205 0.438 0.623- 23 1.66 3 1.68 17 1.69
28 0.408 0.238 0.296- 50 1.49 4 1.72 24 1.74 15 1.74
29 0.763 0.170 0.296- 51 1.49 5 1.72 24 1.74 13 1.74
30 0.831 0.593 0.296- 52 1.49 6 1.72 24 1.74 14 1.74
31 0.600 0.776 0.500- 18 1.72 7 1.74 21 1.75 12 1.76
32 0.228 0.823 0.499- 16 1.72 8 1.74 21 1.75 10 1.75
33 0.182 0.408 0.497- 11 1.72 21 1.73 9 1.73 17 1.76
34 0.406 0.228 0.432- 22 1.73 15 1.74 10 1.74 9 1.74
35 0.773 0.178 0.432- 22 1.73 13 1.74 11 1.74 7 1.74
36 0.823 0.596 0.432- 22 1.73 14 1.74 12 1.74 8 1.75
37 0.596 0.773 0.363- 6 1.73 13 1.74 19 1.74 12 1.75
38 0.228 0.824 0.363- 4 1.73 14 1.74 19 1.74 10 1.75
39 0.177 0.405 0.363- 5 1.73 15 1.74 19 1.74 11 1.75
40 0.406 0.225 0.567- 16 1.71 20 1.74 9 1.75 3 1.77
41 0.772 0.178 0.568- 1 1.72 20 1.74 7 1.75 17 1.75
42 0.825 0.600 0.568- 2 1.73 18 1.73 20 1.75 8 1.76
43 0.056 0.226 0.821- 54 1.47 55 1.50 53 1.57
44 0.664 0.091 0.669- 1 1.03
45 0.902 0.617 0.673- 2 1.03
46 0.424 0.347 0.668- 3 1.03
47 0.302 0.907 0.259- 4 1.02
48 0.094 0.395 0.259- 5 1.02
49 0.605 0.698 0.259- 6 1.02
50 0.335 0.307 0.243- 28 1.49
51 0.694 0.028 0.243- 29 1.49
52 0.973 0.666 0.243- 30 1.49
53 0.901 0.288 0.795- 43 1.57
54 0.926 0.045 0.858- 43 1.47
55 0.193 0.398 0.862- 43 1.50
56 0.190 0.127 0.779-
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)
0.708907040 0.033345990 0.634004870
0.981821710 0.672577720 0.632179730
0.321446120 0.301069490 0.632188060
0.297983440 0.977770230 0.298355450
0.023231160 0.320346690 0.298365060
0.680550720 0.702834380 0.298396040
0.707463510 0.039110330 0.500033900
0.965538820 0.667680610 0.499628390
0.332283900 0.296617120 0.499540200
0.296345860 0.964912990 0.430824980
0.036341110 0.331746730 0.430828600
0.669498370 0.704897000 0.430867250
0.699195550 0.034134320 0.365003690
0.966981130 0.665241580 0.364999850
0.335908050 0.301946880 0.364963910
0.300300210 0.966565380 0.565473340
0.035445760 0.337883610 0.564729930
0.673328220 0.708627170 0.566607310
0.334013060 0.667093810 0.356664420
0.667396910 0.336199160 0.573633160
0.336288530 0.667989170 0.499813820
0.667420100 0.333866430 0.431853210
0.341442370 0.676270960 0.646526080
0.667323640 0.333657710 0.288294340
0.621174810 0.769928790 0.642613960
0.242604490 0.849702530 0.640321000
0.204790400 0.437663610 0.622908900
0.407972000 0.238179000 0.296160950
0.762794400 0.169793150 0.296175750
0.831143930 0.592983700 0.296201480
0.599793070 0.775870440 0.499746710
0.228082650 0.823164610 0.499129260
0.181584640 0.407867130 0.496856460
0.405728120 0.227830070 0.431839700
0.773429780 0.178202010 0.431855710
0.823056580 0.595539960 0.431870560
0.596220110 0.772648660 0.362752350
0.228449530 0.823738970 0.362738380
0.177396760 0.404900730 0.362721390
0.405686960 0.224737520 0.567013760
0.771510520 0.178240760 0.568445890
0.825479950 0.599739080 0.568331220
0.055847760 0.225698180 0.820732090
0.664108700 0.091072650 0.669447460
0.901590740 0.617065120 0.672648960
0.424386390 0.346805550 0.667722380
0.301671050 0.906809550 0.258943000
0.094046490 0.395042890 0.258942970
0.604916210 0.697832590 0.259075230
0.335370270 0.307033830 0.242749910
0.693981120 0.028241130 0.242801590
0.972650940 0.665644860 0.242812320
0.900989880 0.287604070 0.795352310
0.926218040 0.044802790 0.858142440
0.193403750 0.397780910 0.862241190
0.190188060 0.127168730 0.778827300
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)
0.70890704 0.03334599 0.63400487
0.98182171 0.67257772 0.63217973
0.32144612 0.30106949 0.63218806
0.29798344 0.97777023 0.29835545
0.02323116 0.32034669 0.29836506
0.68055072 0.70283438 0.29839604
0.70746351 0.03911033 0.50003390
0.96553882 0.66768061 0.49962839
0.33228390 0.29661712 0.49954020
0.29634586 0.96491299 0.43082498
0.03634111 0.33174673 0.43082860
0.66949837 0.70489700 0.43086725
0.69919555 0.03413432 0.36500369
0.96698113 0.66524158 0.36499985
0.33590805 0.30194688 0.36496391
0.30030021 0.96656538 0.56547334
0.03544576 0.33788361 0.56472993
0.67332822 0.70862717 0.56660731
0.33401306 0.66709381 0.35666442
0.66739691 0.33619916 0.57363316
0.33628853 0.66798917 0.49981382
0.66742010 0.33386643 0.43185321
0.34144237 0.67627096 0.64652608
0.66732364 0.33365771 0.28829434
0.62117481 0.76992879 0.64261396
0.24260449 0.84970253 0.64032100
0.20479040 0.43766361 0.62290890
0.40797200 0.23817900 0.29616095
0.76279440 0.16979315 0.29617575
0.83114393 0.59298370 0.29620148
0.59979307 0.77587044 0.49974671
0.22808265 0.82316461 0.49912926
0.18158464 0.40786713 0.49685646
0.40572812 0.22783007 0.43183970
0.77342978 0.17820201 0.43185571
0.82305658 0.59553996 0.43187056
0.59622011 0.77264866 0.36275235
0.22844953 0.82373897 0.36273838
0.17739676 0.40490073 0.36272139
0.40568696 0.22473752 0.56701376
0.77151052 0.17824076 0.56844589
0.82547995 0.59973908 0.56833122
0.05584776 0.22569818 0.82073209
0.66410870 0.09107265 0.66944746
0.90159074 0.61706512 0.67264896
0.42438639 0.34680555 0.66772238
0.30167105 0.90680955 0.25894300
0.09404649 0.39504289 0.25894297
0.60491621 0.69783259 0.25907523
0.33537027 0.30703383 0.24274991
0.69398112 0.02824113 0.24280159
0.97265094 0.66564486 0.24281232
0.90098988 0.28760407 0.79535231
0.92621804 0.04480279 0.85814244
0.19340375 0.39778091 0.86224119
0.19018806 0.12716873 0.77882730
position of ions in cartesian coordinates (Angst):
5.26792185 0.21976606 13.77374946
4.91252435 4.43260954 13.73409831
1.30064069 1.98419224 13.73427928
-1.45276747 6.44397446 6.48176917
-1.04213414 2.11123823 6.48197794
2.50471604 4.63201543 6.48265099
5.23500314 0.25775582 10.86323148
4.80724465 4.40033524 10.85442178
1.40005786 1.95484899 10.85250585
-1.41630752 6.35923909 9.35966838
-0.98574435 2.18636996 9.35974703
2.41275902 4.64560909 9.36058670
5.19101751 0.22496153 7.92970152
4.82750122 4.38426086 7.92961809
1.40735793 1.98997466 7.92883730
-1.39250216 6.37012913 12.28490266
-1.01590891 2.22681494 12.26875208
2.42771094 4.67019270 12.30953814
0.00354745 4.39646795 7.74853096
3.79966766 2.21571360 12.46217466
0.01745699 4.40236880 10.85845024
3.80872021 2.20033980 9.38200667
0.02516553 4.45694976 14.04577262
3.80878033 2.19896423 6.26319165
1.79756834 5.07419975 13.96078185
-1.38690343 5.59994694 13.91096732
-0.10685551 2.88441296 13.53268962
2.19840449 1.56971377 6.43409368
5.15882279 1.11901824 6.43441521
4.06871837 3.90804680 6.43497419
1.61224459 5.11335807 10.85699228
-1.39643788 5.42504932 10.84357818
-0.17007599 2.68803988 10.79420162
2.22070633 1.50150936 9.38171316
5.20776251 1.17443666 9.38206098
3.99744678 3.92489378 9.38238360
1.59731318 5.09212500 7.88079118
-1.39583136 5.42883463 7.88048768
-0.19065869 2.66848988 7.88011857
2.23216030 1.48112797 12.31836827
5.19300944 1.17469204 12.34948128
3.99991099 3.95256799 12.34699007
-0.43378183 1.48745918 17.83039645
4.70735433 0.60021241 14.54373937
4.51319054 4.06675490 14.61329193
1.90999284 2.28561480 14.50626203
-1.15469820 5.97630957 5.62553409
-0.78744751 2.60352199 5.62553343
1.94816703 4.59905124 5.62840678
1.38390949 2.02350010 5.27373937
5.17375922 0.18612258 5.27486211
4.86911416 4.38691867 5.27509522
5.76222222 1.89544867 17.27902098
6.87807178 0.29527186 18.64313593
-0.04175399 2.62156685 18.73218123
0.96345792 0.83810288 16.92001530
--------------------------------------------------------------------------------------------------------
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 152058. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10089. 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 2916
Maximum index for augmentation-charges 1804 (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 : 1116
total energy-change (2. order) : 0.1355198E+04 (-0.7849779E+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 = 33910.37824514
-Hartree energ DENC = -41389.17298169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77177070
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = 0.00580225
eigenvalues EBANDS = -418.17933081
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1355.19755709 eV
energy without entropy = 1355.19175484 energy(sigma->0) = 1355.19562301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1467
total energy-change (2. order) :-0.1575014E+04 (-0.1528386E+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 = 33910.37824514
-Hartree energ DENC = -41389.17298169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77177070
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03729648
eigenvalues EBANDS = -1993.15037671
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.81658753 eV
energy without entropy = -219.77929105 energy(sigma->0) = -219.80415537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.2114926E+03 (-0.2102100E+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 = 33910.37824514
-Hartree energ DENC = -41389.17298169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77177070
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03515257
eigenvalues EBANDS = -2204.64507648
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.30914339 eV
energy without entropy = -431.27399083 energy(sigma->0) = -431.29742587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) :-0.8102164E+01 (-0.8078538E+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 = 33910.37824514
-Hartree energ DENC = -41389.17298169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77177070
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03284042
eigenvalues EBANDS = -2212.74955217
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.41130694 eV
energy without entropy = -439.37846651 energy(sigma->0) = -439.40036013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) :-0.2687489E+00 (-0.2685387E+00)
number of electron 209.0000033 magnetization
augmentation part 5.2309514 magnetization
Broyden mixing:
rms(total) = 0.50946E+01 rms(broyden)= 0.50928E+01
rms(prec ) = 0.53896E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -41389.17298169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77177070
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03281449
eigenvalues EBANDS = -2213.01832696
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.68005579 eV
energy without entropy = -439.64724130 energy(sigma->0) = -439.66911763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.5290330E+02 (-0.2120340E+02)
number of electron 209.0000022 magnetization
augmentation part 2.5420468 magnetization
Broyden mixing:
rms(total) = 0.23467E+01 rms(broyden)= 0.23459E+01
rms(prec ) = 0.23955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -41829.35649285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84541364
PAW double counting = 14165.19991944 -13864.55461811
entropy T*S EENTRO = 0.01838563
eigenvalues EBANDS = -1742.12833576
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.77675664 eV
energy without entropy = -386.79514226 energy(sigma->0) = -386.78288518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.8368890E+00 (-0.1918904E+01)
number of electron 209.0000022 magnetization
augmentation part 2.2112325 magnetization
Broyden mixing:
rms(total) = 0.11786E+01 rms(broyden)= 0.11785E+01
rms(prec ) = 0.12184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -41945.57988963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.68942671
PAW double counting = 22190.64319791 -21891.76224641
entropy T*S EENTRO = -0.00418817
eigenvalues EBANDS = -1629.12513941
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.93986764 eV
energy without entropy = -385.93567947 energy(sigma->0) = -385.93847159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1251
total energy-change (2. order) : 0.5598799E+00 (-0.6957634E+00)
number of electron 209.0000020 magnetization
augmentation part 2.2699549 magnetization
Broyden mixing:
rms(total) = 0.58593E+00 rms(broyden)= 0.58586E+00
rms(prec ) = 0.63273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
2.0168 1.1903 0.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42000.51849560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.69312496
PAW double counting = 26466.31435324 -26168.53836971
entropy T*S EENTRO = 0.00373960
eigenvalues EBANDS = -1574.53331164
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.37998777 eV
energy without entropy = -385.38372737 energy(sigma->0) = -385.38123431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.4293600E+00 (-0.2561976E+00)
number of electron 209.0000022 magnetization
augmentation part 2.2933242 magnetization
Broyden mixing:
rms(total) = 0.21457E+00 rms(broyden)= 0.21438E+00
rms(prec ) = 0.24998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.3930 1.0892 1.0892 0.5736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42046.55019543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.31487282
PAW double counting = 29083.55948350 -28786.42918720
entropy T*S EENTRO = -0.01073079
eigenvalues EBANDS = -1529.03384209
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.95062782 eV
energy without entropy = -384.93989703 energy(sigma->0) = -384.94705089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) : 0.4568057E-01 (-0.9228351E-01)
number of electron 209.0000021 magnetization
augmentation part 2.2762930 magnetization
Broyden mixing:
rms(total) = 0.14993E+00 rms(broyden)= 0.14978E+00
rms(prec ) = 0.18375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.2967 1.3408 1.0642 1.0642 0.4851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42076.49139637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.28610542
PAW double counting = 30066.33847039 -29769.43289947
entropy T*S EENTRO = -0.01198750
eigenvalues EBANDS = -1499.79221108
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.90494725 eV
energy without entropy = -384.89295976 energy(sigma->0) = -384.90095142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) : 0.2292656E-02 (-0.8274784E-01)
number of electron 209.0000022 magnetization
augmentation part 2.2712925 magnetization
Broyden mixing:
rms(total) = 0.13168E+00 rms(broyden)= 0.13153E+00
rms(prec ) = 0.16407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
2.2154 2.2154 1.0690 1.0690 0.7447 0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42088.47083171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.44044107
PAW double counting = 29936.90373774 -29639.94919899
entropy T*S EENTRO = -0.01537620
eigenvalues EBANDS = -1488.01039787
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.90265460 eV
energy without entropy = -384.88727840 energy(sigma->0) = -384.89752920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) : 0.3784957E-01 (-0.1244572E-01)
number of electron 209.0000022 magnetization
augmentation part 2.2656984 magnetization
Broyden mixing:
rms(total) = 0.24573E-01 rms(broyden)= 0.24448E-01
rms(prec ) = 0.32898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.4507 2.4507 1.1624 1.1624 0.9977 0.8008 0.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42101.08432877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.58772330
PAW double counting = 29895.30980313 -29598.32608460
entropy T*S EENTRO = -0.03032528
eigenvalues EBANDS = -1475.52056419
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86480503 eV
energy without entropy = -384.83447975 energy(sigma->0) = -384.85469660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1287
total energy-change (2. order) : 0.1493876E-02 (-0.8996861E-03)
number of electron 209.0000022 magnetization
augmentation part 2.2702589 magnetization
Broyden mixing:
rms(total) = 0.13827E-01 rms(broyden)= 0.13819E-01
rms(prec ) = 0.20535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
2.6304 2.6304 1.1481 1.1481 1.0627 0.8461 0.8461 0.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42110.69345732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.64480676
PAW double counting = 29849.14206304 -29552.13918720
entropy T*S EENTRO = -0.03041839
eigenvalues EBANDS = -1465.98608943
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86331115 eV
energy without entropy = -384.83289276 energy(sigma->0) = -384.85317169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2073672E-03 (-0.4060813E-03)
number of electron 209.0000022 magnetization
augmentation part 2.2683548 magnetization
Broyden mixing:
rms(total) = 0.11503E-01 rms(broyden)= 0.11493E-01
rms(prec ) = 0.16564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
2.7630 2.7630 1.1539 1.1539 1.0354 1.0354 0.9673 0.7391 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42116.59290998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.69652434
PAW double counting = 29812.07208192 -29515.06214662
entropy T*S EENTRO = -0.03041528
eigenvalues EBANDS = -1460.14562427
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86351852 eV
energy without entropy = -384.83310324 energy(sigma->0) = -384.85338009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.7677117E-03 (-0.5507141E-04)
number of electron 209.0000022 magnetization
augmentation part 2.2688496 magnetization
Broyden mixing:
rms(total) = 0.98789E-02 rms(broyden)= 0.98776E-02
rms(prec ) = 0.14067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
3.1746 2.5354 1.9116 1.1552 1.1552 1.0847 1.0847 0.8072 0.8072 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42120.50774382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.71435700
PAW double counting = 29786.45034211 -29489.43410853
entropy T*S EENTRO = -0.03038728
eigenvalues EBANDS = -1456.25571708
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86428623 eV
energy without entropy = -384.83389895 energy(sigma->0) = -384.85415714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) :-0.1526317E-02 (-0.5575854E-04)
number of electron 209.0000022 magnetization
augmentation part 2.2688307 magnetization
Broyden mixing:
rms(total) = 0.60833E-02 rms(broyden)= 0.60826E-02
rms(prec ) = 0.86886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
3.7392 2.4942 2.4331 1.1073 1.1073 0.4152 1.0657 1.0657 0.7966 0.9527
0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42125.29072066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74120889
PAW double counting = 29785.16149480 -29488.14761983
entropy T*S EENTRO = -0.03045187
eigenvalues EBANDS = -1451.49869526
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86581255 eV
energy without entropy = -384.83536068 energy(sigma->0) = -384.85566193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.9925341E-03 (-0.7543965E-04)
number of electron 209.0000022 magnetization
augmentation part 2.2688552 magnetization
Broyden mixing:
rms(total) = 0.41232E-02 rms(broyden)= 0.41156E-02
rms(prec ) = 0.56858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
3.9222 2.4949 2.4949 1.2662 1.2662 0.4152 1.2025 1.2025 0.9788 0.9788
0.9738 0.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42127.88938932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74878238
PAW double counting = 29781.58129783 -29484.56643124
entropy T*S EENTRO = -0.03050870
eigenvalues EBANDS = -1448.90952739
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86680508 eV
energy without entropy = -384.83629638 energy(sigma->0) = -384.85663552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1214728E-02 (-0.1560002E-04)
number of electron 209.0000022 magnetization
augmentation part 2.2687403 magnetization
Broyden mixing:
rms(total) = 0.25594E-02 rms(broyden)= 0.25588E-02
rms(prec ) = 0.34529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
4.7958 2.6359 2.4057 2.4057 1.1678 1.1678 0.4152 1.0533 1.0533 1.0453
1.0453 0.8136 0.8136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42129.63109003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74858643
PAW double counting = 29789.60810210 -29492.59273069
entropy T*S EENTRO = -0.03051138
eigenvalues EBANDS = -1447.16934761
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86801981 eV
energy without entropy = -384.83750843 energy(sigma->0) = -384.85784935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.6043331E-03 (-0.5401218E-05)
number of electron 209.0000022 magnetization
augmentation part 2.2687276 magnetization
Broyden mixing:
rms(total) = 0.23026E-02 rms(broyden)= 0.23025E-02
rms(prec ) = 0.28665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
5.5579 2.7392 2.7392 2.0932 1.2191 1.2191 0.4152 1.1426 1.1426 0.9742
0.9742 0.7866 0.9798 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42130.60833153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74863453
PAW double counting = 29789.91391924 -29492.89755423
entropy T*S EENTRO = -0.03051522
eigenvalues EBANDS = -1446.19374830
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86862414 eV
energy without entropy = -384.83810892 energy(sigma->0) = -384.85845240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) :-0.1932946E-03 (-0.9320408E-05)
number of electron 209.0000022 magnetization
augmentation part 2.2687232 magnetization
Broyden mixing:
rms(total) = 0.12788E-02 rms(broyden)= 0.12760E-02
rms(prec ) = 0.16655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
6.1308 2.9857 2.5792 2.0681 1.3433 1.3433 0.4152 1.0956 1.0956 1.1328
1.1328 1.0727 0.7851 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42130.87284568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74879035
PAW double counting = 29790.59388531 -29493.57767672
entropy T*S EENTRO = -0.03050821
eigenvalues EBANDS = -1445.92943386
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86881744 eV
energy without entropy = -384.83830923 energy(sigma->0) = -384.85864804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1609510E-03 (-0.2223134E-05)
number of electron 209.0000022 magnetization
augmentation part 2.2687353 magnetization
Broyden mixing:
rms(total) = 0.50636E-03 rms(broyden)= 0.50587E-03
rms(prec ) = 0.73249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
6.9022 3.3387 2.4287 2.4287 1.4694 1.4694 1.2647 1.2647 0.4152 1.0447
1.0447 1.0823 1.0823 0.7834 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42130.95911212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74841744
PAW double counting = 29789.65351134 -29492.63726093
entropy T*S EENTRO = -0.03051261
eigenvalues EBANDS = -1445.84299287
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86897839 eV
energy without entropy = -384.83846578 energy(sigma->0) = -384.85880752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.1318307E-03 (-0.1274794E-05)
number of electron 209.0000022 magnetization
augmentation part 2.2687036 magnetization
Broyden mixing:
rms(total) = 0.50566E-03 rms(broyden)= 0.50537E-03
rms(prec ) = 0.63993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
7.6054 3.8708 2.6096 2.6096 1.4296 1.4296 1.3098 1.3098 0.4152 1.2733
1.1855 1.1855 1.0561 1.0561 0.7826 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42130.99656762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74840991
PAW double counting = 29789.04306942 -29492.02678637
entropy T*S EENTRO = -0.03050851
eigenvalues EBANDS = -1445.80569841
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86911022 eV
energy without entropy = -384.83860171 energy(sigma->0) = -384.85894072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.5765287E-04 (-0.1009254E-05)
number of electron 209.0000022 magnetization
augmentation part 2.2687163 magnetization
Broyden mixing:
rms(total) = 0.37483E-03 rms(broyden)= 0.37431E-03
rms(prec ) = 0.45921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8528
7.9237 4.3309 2.7382 2.7382 1.9831 1.5389 1.5389 1.2271 1.2271 0.4152
1.0475 1.0475 1.0676 1.0676 0.9167 0.9167 0.8479 0.7772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42130.97856850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74843810
PAW double counting = 29788.97807694 -29491.96190560
entropy T*S EENTRO = -0.03050962
eigenvalues EBANDS = -1445.82367056
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86916787 eV
energy without entropy = -384.83865826 energy(sigma->0) = -384.85899800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1324465E-04 (-0.2268671E-06)
number of electron 209.0000022 magnetization
augmentation part 2.2687214 magnetization
Broyden mixing:
rms(total) = 0.14233E-03 rms(broyden)= 0.14222E-03
rms(prec ) = 0.15736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
8.0710 4.6249 2.8092 2.7191 2.1157 1.5352 1.5352 0.4152 1.1464 1.1464
1.0853 1.0853 0.7826 1.0407 1.0407 0.9030 0.9030 0.9548 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42130.97252796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74846139
PAW double counting = 29788.62841925 -29491.61227053
entropy T*S EENTRO = -0.03050745
eigenvalues EBANDS = -1445.82972719
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86918112 eV
energy without entropy = -384.83867367 energy(sigma->0) = -384.85901197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.2744920E-05 (-0.4082765E-07)
number of electron 209.0000022 magnetization
augmentation part 2.2687214 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 33910.37824514
-Hartree energ DENC = -42130.97312089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74860154
PAW double counting = 29788.68149364 -29491.66538563
entropy T*S EENTRO = -0.03050770
eigenvalues EBANDS = -1445.82923619
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86918386 eV
energy without entropy = -384.83867616 energy(sigma->0) = -384.85901463
--------------------------------------------------------------------------------------------------------
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 -67.6397 2 -67.6649 3 -68.3915 4 -67.6862 5 -67.7037
6 -67.6851 7 -67.5135 8 -67.4247 9 -67.6114 10 -67.4782
11 -67.6250 12 -67.4649 13 -67.4701 14 -67.4379 15 -67.4751
16 -67.3363 17 -68.0086 18 -67.2489 19 -67.3610 20 -67.4065
21 -67.3390 22 -67.2078 23 -67.8390 24 -67.3178 25 -88.1720
26 -88.2243 27 -89.7141 28 -88.6780 29 -88.6773 30 -88.6639
31 -88.8825 32 -88.8695 33 -89.1347 34 -88.9509 35 -88.9631
36 -88.8896 37 -88.9074 38 -88.9041 39 -88.9612 40 -89.0721
41 -89.0302 42 -88.7972 43 -88.5347 44 -38.4949 45 -38.3765
46 -38.9261 47 -38.7770 48 -38.7931 49 -38.7764 50 -35.5434
51 -35.5409 52 -35.5316 53 -35.7770 54 -35.6046 55 -35.7884
56 -35.3143
E-fermi : 1.3213 XC(G=0): -5.9540 alpha+bet : -6.4256
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.8235 2.00000
2 -17.2784 2.00000
3 -16.5509 2.00000
4 -16.4273 2.00000
5 -16.3579 2.00000
6 -16.1136 2.00000
7 -16.0110 2.00000
8 -15.8534 2.00000
9 -15.7393 2.00000
10 -15.6612 2.00000
11 -15.5471 2.00000
12 -15.5415 2.00000
13 -15.4901 2.00000
14 -15.4471 2.00000
15 -15.2180 2.00000
16 -15.1061 2.00000
17 -15.0104 2.00000
18 -14.9296 2.00000
19 -14.7480 2.00000
20 -14.6397 2.00000
21 -14.4886 2.00000
22 -14.4132 2.00000
23 -14.3394 2.00000
24 -14.2182 2.00000
25 -8.9954 2.00000
26 -8.9220 2.00000
27 -8.8308 2.00000
28 -8.7740 2.00000
29 -8.3200 2.00000
30 -8.2260 2.00000
31 -8.0962 2.00000
32 -7.9776 2.00000
33 -7.9447 2.00000
34 -7.7826 2.00000
35 -7.6434 2.00000
36 -7.6216 2.00000
37 -7.4994 2.00000
38 -7.2822 2.00000
39 -7.1826 2.00000
40 -7.1735 2.00000
41 -7.1199 2.00000
42 -6.9399 2.00000
43 -6.4206 2.00000
44 -6.3309 2.00000
45 -6.2470 2.00000
46 -6.1159 2.00000
47 -6.0858 2.00000
48 -5.8144 2.00000
49 -5.6018 2.00000
50 -5.5052 2.00000
51 -5.4881 2.00000
52 -5.3764 2.00000
53 -5.3368 2.00000
54 -5.2931 2.00000
55 -5.2561 2.00000
56 -5.1575 2.00000
57 -5.1207 2.00000
58 -5.0859 2.00000
59 -4.9587 2.00000
60 -4.7682 2.00000
61 -4.7203 2.00000
62 -4.6323 2.00000
63 -4.5904 2.00000
64 -4.5695 2.00000
65 -4.3770 2.00000
66 -4.2903 2.00000
67 -4.0399 2.00000
68 -4.0084 2.00000
69 -3.9404 2.00000
70 -3.6577 2.00000
71 -3.6429 2.00000
72 -3.4749 2.00000
73 -3.3887 2.00000
74 -3.3472 2.00000
75 -3.3141 2.00000
76 -3.2790 2.00000
77 -3.1849 2.00000
78 -3.0802 2.00000
79 -3.0496 2.00000
80 -3.0022 2.00000
81 -2.9086 2.00000
82 -2.6360 2.00000
83 -2.4805 2.00000
84 -2.2224 2.00000
85 -2.0268 2.00000
86 -1.8305 2.00000
87 -1.6361 2.00000
88 -1.5757 2.00000
89 -1.5098 2.00000
90 -1.4657 2.00000
91 -1.4161 2.00000
92 -1.4049 2.00000
93 -1.3624 2.00000
94 -1.2686 2.00000
95 -1.2347 2.00000
96 -1.2105 2.00000
97 -1.1862 2.00000
98 -1.1697 2.00000
99 -1.0737 2.00000
100 -0.9589 2.00000
101 -0.8344 2.00000
102 -0.1759 2.00000
103 -0.0870 2.00000
104 1.0073 2.04893
105 1.1035 2.06410
106 2.1632 -0.00000
107 3.4626 -0.00000
108 3.9181 -0.00000
109 4.3789 -0.00000
110 4.7360 -0.00000
111 4.8596 -0.00000
112 5.0217 -0.00000
113 5.0332 -0.00000
114 5.1006 -0.00000
115 5.1627 -0.00000
116 5.2433 -0.00000
117 5.4110 -0.00000
118 5.4589 -0.00000
119 5.5447 -0.00000
120 5.5737 -0.00000
121 5.6118 -0.00000
122 5.6556 -0.00000
123 5.8201 -0.00000
124 5.8315 -0.00000
125 5.9698 -0.00000
126 6.0724 -0.00000
127 6.1151 -0.00000
128 6.1853 -0.00000
129 6.2921 -0.00000
130 6.3498 -0.00000
131 6.5446 -0.00000
132 6.5496 -0.00000
133 6.6355 -0.00000
134 6.8193 0.00000
135 6.9378 0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -17.4144 2.00000
2 -17.2399 2.00000
3 -16.9266 2.00000
4 -16.7113 2.00000
5 -16.5379 2.00000
6 -16.2988 2.00000
7 -16.1401 2.00000
8 -16.0329 2.00000
9 -15.9720 2.00000
10 -15.8224 2.00000
11 -15.4344 2.00000
12 -15.3748 2.00000
13 -15.3042 2.00000
14 -15.1566 2.00000
15 -15.0087 2.00000
16 -14.9809 2.00000
17 -14.7412 2.00000
18 -14.7060 2.00000
19 -14.6481 2.00000
20 -14.5160 2.00000
21 -14.4820 2.00000
22 -14.4475 2.00000
23 -14.4055 2.00000
24 -14.3316 2.00000
25 -9.2159 2.00000
26 -8.9912 2.00000
27 -8.8876 2.00000
28 -8.7231 2.00000
29 -8.5090 2.00000
30 -8.4744 2.00000
31 -8.4386 2.00000
32 -8.1172 2.00000
33 -7.9654 2.00000
34 -7.9401 2.00000
35 -7.7800 2.00000
36 -7.6655 2.00000
37 -7.5198 2.00000
38 -7.3746 2.00000
39 -7.1143 2.00000
40 -7.0460 2.00000
41 -6.8539 2.00000
42 -6.7316 2.00000
43 -6.6858 2.00000
44 -6.3740 2.00000
45 -6.3141 2.00000
46 -6.1877 2.00000
47 -5.9821 2.00000
48 -5.7964 2.00000
49 -5.6991 2.00000
50 -5.6645 2.00000
51 -5.4213 2.00000
52 -5.2925 2.00000
53 -5.2270 2.00000
54 -5.1295 2.00000
55 -5.0487 2.00000
56 -5.0326 2.00000
57 -4.9812 2.00000
58 -4.8845 2.00000
59 -4.7930 2.00000
60 -4.6758 2.00000
61 -4.5939 2.00000
62 -4.5271 2.00000
63 -4.4727 2.00000
64 -4.4130 2.00000
65 -4.3024 2.00000
66 -4.2064 2.00000
67 -4.1490 2.00000
68 -3.9823 2.00000
69 -3.8963 2.00000
70 -3.7415 2.00000
71 -3.5859 2.00000
72 -3.4857 2.00000
73 -3.4169 2.00000
74 -3.3053 2.00000
75 -3.2865 2.00000
76 -3.1998 2.00000
77 -3.1470 2.00000
78 -2.9558 2.00000
79 -2.8893 2.00000
80 -2.7749 2.00000
81 -2.6458 2.00000
82 -2.5649 2.00000
83 -2.5114 2.00000
84 -2.3136 2.00000
85 -2.2264 2.00000
86 -2.1349 2.00000
87 -1.9284 2.00000
88 -1.8514 2.00000
89 -1.6569 2.00000
90 -1.5989 2.00000
91 -1.5734 2.00000
92 -1.5307 2.00000
93 -1.3889 2.00000
94 -1.3232 2.00000
95 -1.2196 2.00000
96 -1.1139 2.00000
97 -1.0701 2.00000
98 -0.9842 2.00000
99 -0.8762 2.00000
100 -0.8297 2.00000
101 -0.7106 2.00000
102 -0.5744 2.00000
103 -0.4888 2.00000
104 1.0017 2.04631
105 1.3533 0.73255
106 2.3514 -0.00000
107 3.7260 -0.00000
108 4.1777 -0.00000
109 4.5207 -0.00000
110 4.6924 -0.00000
111 4.7164 -0.00000
112 4.8894 -0.00000
113 4.9921 -0.00000
114 5.0489 -0.00000
115 5.1458 -0.00000
116 5.2566 -0.00000
117 5.3688 -0.00000
118 5.5151 -0.00000
119 5.5565 -0.00000
120 5.6193 -0.00000
121 5.7064 -0.00000
122 5.7937 -0.00000
123 5.8723 -0.00000
124 5.9084 -0.00000
125 5.9839 -0.00000
126 6.1105 -0.00000
127 6.1502 -0.00000
128 6.2104 -0.00000
129 6.2314 -0.00000
130 6.3112 -0.00000
131 6.3332 -0.00000
132 6.3572 -0.00000
133 6.4251 -0.00000
134 6.6371 -0.00000
135 6.6957 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -17.4865 2.00000
2 -17.1410 2.00000
3 -16.9760 2.00000
4 -16.5679 2.00000
5 -16.5628 2.00000
6 -16.3043 2.00000
7 -16.2042 2.00000
8 -16.0983 2.00000
9 -15.8687 2.00000
10 -15.8410 2.00000
11 -15.5649 2.00000
12 -15.3879 2.00000
13 -15.2443 2.00000
14 -15.1917 2.00000
15 -15.0042 2.00000
16 -14.9411 2.00000
17 -14.8273 2.00000
18 -14.6834 2.00000
19 -14.5993 2.00000
20 -14.5199 2.00000
21 -14.4572 2.00000
22 -14.4260 2.00000
23 -14.3940 2.00000
24 -14.3356 2.00000
25 -9.1912 2.00000
26 -8.9972 2.00000
27 -8.8901 2.00000
28 -8.7606 2.00000
29 -8.4959 2.00000
30 -8.4741 2.00000
31 -8.3546 2.00000
32 -8.1852 2.00000
33 -7.9446 2.00000
34 -7.9247 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 38374.72202 38400.90305-42865.28066 -23.07910 46.96406 30.25158
Hartree 40402.56359 40407.69120-38679.25112 -7.25255 3.15488 1.61331
E(xc) -821.98788 -822.58352 -822.40999 -0.01818 -0.00424 -0.37193
Local -81481.14178-81519.45906 78908.28571 33.55172 -45.93772 -39.23110
n-local 308.47134 317.14400 321.81833 -1.84956 4.57804 7.27330
augment -70.82255 -71.40562 -73.23432 0.14152 -0.40083 -0.56516
Kinetic 3146.60379 3150.86858 3061.01970 0.05028 -9.43886 3.08727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6421980 -0.8921087 -13.1030889 1.5441136 -1.0846678 2.0572737
in kB -8.2965197 -1.3117933 -19.2673202 2.2705281 -1.5949400 3.0250997
external PRESSURE = -9.6252111 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
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
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)
-----------------------------------------------------------------------------------
5.26792 0.21977 13.77375 0.007534 -0.157229 0.120548
4.91252 4.43261 13.73410 0.002261 -0.136437 0.357989
1.30064 1.98419 13.73428 0.140073 -0.128831 0.117585
-1.45277 6.44397 6.48177 0.013533 -0.016844 0.014097
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2.50472 4.63202 6.48265 -0.024524 0.001411 0.012997
5.23500 0.25776 10.86323 -0.001180 -0.040354 -0.068488
4.80724 4.40034 10.85442 -0.004355 -0.018597 -0.043000
1.40006 1.95485 10.85251 0.028502 -0.009208 -0.053089
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2.41276 4.64561 9.36059 -0.105405 0.106939 0.238583
5.19102 0.22496 7.92970 0.032288 0.018680 0.084018
4.82750 4.38426 7.92962 0.023907 -0.005543 0.016466
1.40736 1.98997 7.92884 -0.057519 0.004593 0.081655
-1.39250 6.37013 12.28490 0.008436 -0.068120 0.031929
-1.01591 2.22681 12.26875 -0.041884 -0.044753 -0.146944
2.42771 4.67019 12.30954 0.004128 -0.020414 0.086391
0.00355 4.39647 7.74853 -0.013430 -0.027832 0.045844
3.79967 2.21571 12.46217 -0.054857 0.005512 0.002588
0.01746 4.40237 10.85845 0.015731 0.049279 -0.021858
3.80872 2.20034 9.38201 -0.004680 -0.017903 -0.008557
0.02517 4.45695 14.04577 -0.019240 0.107950 0.112791
3.80878 2.19896 6.26319 -0.004709 -0.004077 0.030635
1.79757 5.07420 13.96078 0.136979 0.068161 0.133700
-1.38690 5.59995 13.91097 -0.071077 0.135319 0.152297
-0.10686 2.88441 13.53269 0.131639 0.113873 -0.385173
2.19840 1.56971 6.43409 0.010125 -0.009611 -0.069308
5.15882 1.11902 6.43442 -0.015555 0.001628 -0.069014
4.06872 3.90805 6.43497 0.004261 0.016211 -0.041038
1.61224 5.11336 10.85699 -0.014567 0.050064 -0.061190
-1.39644 5.42505 10.84358 -0.044372 -0.041600 -0.071015
-0.17008 2.68804 10.79420 -0.088875 -0.049486 -0.012443
2.22071 1.50151 9.38171 0.134479 -0.069549 -0.109260
5.20776 1.17444 9.38206 -0.144916 -0.011162 0.050986
3.99745 3.92489 9.38238 0.028695 0.046323 0.135724
1.59731 5.09212 7.88079 0.045809 -0.007687 0.057518
-1.39583 5.42883 7.88049 -0.045711 0.020962 0.007400
-0.19066 2.66849 7.88012 0.047950 0.027338 -0.213755
2.23216 1.48113 12.31837 -0.027616 0.026840 0.029664
5.19301 1.17469 12.34948 -0.047305 0.036254 -0.036976
3.99991 3.95257 12.34699 -0.068419 -0.028568 -0.142132
-0.43378 1.48746 17.83040 0.934425 -0.697509 -0.832532
4.70735 0.60021 14.54374 0.004938 -0.004840 -0.014083
4.51319 4.06675 14.61329 0.077951 0.147749 -0.276384
1.90999 2.28561 14.50626 -0.080880 -0.004117 -0.054393
-1.15470 5.97631 5.62553 0.003279 0.009046 -0.000397
-0.78745 2.60352 5.62553 -0.005753 0.005340 0.007633
1.94817 4.59905 5.62841 0.002169 -0.006096 -0.004707
1.38391 2.02350 5.27374 0.008814 -0.000971 0.011746
5.17376 0.18612 5.27486 -0.001808 0.009616 0.010448
4.86911 4.38692 5.27510 -0.006431 -0.008055 0.004900
5.76222 1.89545 17.27902 1.217639 -0.276913 -0.231559
6.87807 0.29527 18.64314 -0.096173 -0.209530 0.342592
-0.04175 2.62157 18.73218 0.165177 -0.130558 -0.193704
0.96346 0.83810 16.92002 -2.206284 1.298760 0.887815
-----------------------------------------------------------------------------------
total drift: -0.019043 0.006593 0.015053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -384.8691838626 eV
energy without entropy= -384.8386761590 energy(sigma->0) = -384.85901463
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.206 0.010 3.192
2 0.977 2.203 0.010 3.189
3 0.980 2.207 0.011 3.199
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 3.193
8 0.970 2.215 0.006 3.191
9 0.970 2.219 0.006 3.195
10 0.970 2.214 0.006 3.190
11 0.970 2.224 0.006 3.201
12 0.970 2.212 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 3.193
17 0.976 2.217 0.007 3.200
18 0.977 2.199 0.006 3.182
19 0.973 2.213 0.006 3.193
20 0.974 2.211 0.006 3.192
21 0.974 2.223 0.006 3.203
22 0.972 2.230 0.006 3.209
23 1.004 2.122 0.008 3.134
24 0.976 2.216 0.007 3.198
25 0.740 0.819 0.188 1.747
26 0.725 0.847 0.205 1.778
27 0.695 0.965 0.317 1.977
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 0.957 0.356 1.964
32 0.652 0.962 0.361 1.974
33 0.653 0.970 0.370 1.992
34 0.651 0.964 0.363 1.979
35 0.651 0.964 0.363 1.978
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 1.974
39 0.651 0.964 0.360 1.974
40 0.652 0.960 0.358 1.970
41 0.651 0.958 0.357 1.967
42 0.653 0.963 0.357 1.973
43 0.693 0.938 0.083 1.714
44 0.157 0.004 0.000 0.161
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 0.139 0.001 0.000 0.139
54 0.151 0.001 0.000 0.152
55 0.147 0.001 0.000 0.147
56 0.120 0.000 0.000 0.121
--------------------------------------------------
tot 38.01 71.22 6.22 115.44
total amount of memory used by VASP MPI-rank0 152058. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10089. 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): 199.521
User time (sec): 164.017
System time (sec): 35.504
Elapsed time (sec): 201.549
Maximum memory used (kb): 632664.
Average memory used (kb): N/A
Minor page faults: 182959
Major page faults: 0
Voluntary context switches: 13138