iterations/neb0_image02_iter72_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:34:52
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.257 0.398 0.261- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.127 0.458 0.211- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.85 12 1.90
5 0.558 0.579 0.503- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.64 17 1.66 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.350 0.541 0.344- 43 1.49 42 1.50 18 1.67 25 1.76
10 0.440 0.477 0.345- 45 1.49 44 1.50 27 1.73 25 1.75
11 0.365 0.423 0.469- 47 1.48 46 1.49 26 1.72 25 1.77
12 0.616 0.573 0.454- 22 1.65 21 1.66 5 1.87 4 1.90
13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.646 0.421 0.452- 64 1.50 63 1.52 22 1.64 28 1.73
15 0.582 0.319 0.382- 65 1.51 66 1.53 30 1.69 28 1.72
16 0.575 0.366 0.575- 67 1.47 68 1.49 28 1.76 29 1.82
17 0.272 0.526 0.171- 33 0.99 7 1.66
18 0.298 0.512 0.339- 7 1.64 9 1.67
19 0.183 0.563 0.135- 40 0.96 8 1.68
20 0.123 0.598 0.255- 41 0.96 8 1.67
21 0.614 0.581 0.344- 54 0.98 12 1.66
22 0.635 0.498 0.479- 14 1.64 12 1.65
23 0.649 0.713 0.347- 61 0.96 13 1.68
24 0.700 0.764 0.474- 62 0.99 13 1.66
25 0.385 0.477 0.385- 10 1.75 9 1.76 11 1.77
26 0.336 0.462 0.554- 49 1.01 48 1.02 11 1.72
27 0.462 0.557 0.351- 50 1.02 51 1.03 10 1.73
28 0.600 0.368 0.469- 15 1.72 14 1.73 16 1.76
29 0.613 0.385 0.666- 69 0.92 70 0.94 16 1.82
30 0.616 0.257 0.345- 72 1.03 71 1.06 15 1.69
31 0.193 0.500 0.369- 1 1.10
32 0.213 0.580 0.334- 1 1.11
33 0.246 0.545 0.139- 17 0.99
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.463 0.161- 3 1.10
38 0.112 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.165 0.586 0.091- 19 0.96
41 0.095 0.586 0.281- 20 0.96
42 0.367 0.561 0.253- 9 1.50
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.398- 10 1.50
45 0.442 0.460 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.48
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.01
50 0.484 0.571 0.305- 27 1.02
51 0.468 0.579 0.412- 27 1.03
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.491- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.575- 5 1.10
56 0.536 0.543 0.471- 5 1.10
57 0.544 0.630 0.493- 5 1.11
58 0.604 0.824 0.473- 6 1.10
59 0.607 0.779 0.576- 6 1.10
60 0.573 0.750 0.487- 6 1.10
61 0.656 0.750 0.310- 23 0.96
62 0.701 0.800 0.519- 24 0.99
63 0.658 0.416 0.354- 14 1.52
64 0.685 0.400 0.506- 14 1.50
65 0.539 0.287 0.413- 15 1.51
66 0.573 0.362 0.301- 15 1.53
67 0.539 0.415 0.582- 16 1.47
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.430 0.677- 29 0.92
70 0.637 0.356 0.675- 29 0.94
71 0.641 0.268 0.299- 30 1.06
72 0.626 0.219 0.386- 30 1.03
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205032270 0.528570670 0.310408250
0.257099990 0.398423170 0.260577320
0.126910240 0.457518960 0.210881240
0.655093050 0.637388920 0.503052290
0.558324020 0.579314110 0.503138580
0.605319260 0.773987990 0.502706530
0.258857840 0.491743320 0.268001400
0.158447800 0.537350810 0.229050640
0.350477980 0.541170900 0.343886360
0.439765960 0.476728560 0.344839190
0.364655880 0.423452300 0.469216890
0.615501470 0.573112440 0.454345550
0.652731190 0.723595430 0.458169180
0.645505900 0.420607080 0.451797060
0.581736410 0.318816770 0.382449140
0.575157920 0.365506200 0.575149030
0.271791850 0.525889180 0.170653420
0.298380780 0.511635730 0.339007990
0.183068650 0.563356050 0.134690710
0.122897560 0.598424120 0.254961400
0.613980610 0.581275200 0.344304270
0.634934850 0.498201960 0.479214950
0.648520010 0.713053350 0.347355900
0.700338810 0.764122100 0.473953500
0.385209480 0.477433570 0.385409830
0.335835300 0.461997910 0.553663260
0.461712390 0.556692390 0.351456320
0.600297130 0.368175520 0.469047800
0.612729600 0.385142580 0.666353580
0.615710780 0.257202890 0.345360430
0.193418540 0.499602090 0.368501380
0.212838840 0.579554710 0.334178970
0.245827870 0.544998940 0.139496210
0.252089580 0.376053140 0.326680700
0.288877830 0.379600780 0.233906170
0.230367490 0.381347820 0.216184820
0.100225980 0.463453900 0.160942770
0.111529150 0.439726400 0.273330120
0.149439730 0.417678170 0.187315020
0.164779840 0.585904250 0.091364690
0.094690850 0.586316480 0.281334030
0.366799500 0.560721970 0.253172360
0.349316120 0.599809960 0.405047890
0.463765910 0.424246190 0.398239320
0.441790410 0.459530360 0.248041410
0.333068150 0.374576570 0.428361490
0.403948730 0.389746830 0.507622670
0.303952580 0.478492960 0.543401360
0.352026410 0.491574670 0.597625670
0.484311040 0.571287360 0.304997370
0.467856560 0.578539260 0.412430820
0.650891820 0.638638120 0.576095400
0.688873630 0.617609100 0.490860840
0.625830090 0.624234930 0.323459860
0.558862950 0.569035270 0.575041900
0.535884330 0.542881220 0.471253920
0.544050380 0.629765020 0.492924040
0.604409410 0.824342990 0.473331360
0.607277980 0.779360950 0.575585630
0.573338440 0.749856940 0.487295870
0.656384440 0.750415730 0.309906090
0.700829830 0.800266080 0.518791290
0.657624200 0.415514440 0.353513870
0.685063590 0.399972430 0.506005610
0.539103910 0.286689960 0.413495720
0.572620440 0.362173400 0.300799160
0.539058880 0.415052510 0.581515260
0.558588450 0.296074990 0.587587300
0.617710180 0.429707940 0.676943230
0.636964920 0.356146700 0.674939490
0.641456900 0.268155320 0.298788650
0.625906980 0.218755920 0.386396290
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
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.20503227 0.52857067 0.31040825
0.25709999 0.39842317 0.26057732
0.12691024 0.45751896 0.21088124
0.65509305 0.63738892 0.50305229
0.55832402 0.57931411 0.50313858
0.60531926 0.77398799 0.50270653
0.25885784 0.49174332 0.26800140
0.15844780 0.53735081 0.22905064
0.35047798 0.54117090 0.34388636
0.43976596 0.47672856 0.34483919
0.36465588 0.42345230 0.46921689
0.61550147 0.57311244 0.45434555
0.65273119 0.72359543 0.45816918
0.64550590 0.42060708 0.45179706
0.58173641 0.31881677 0.38244914
0.57515792 0.36550620 0.57514903
0.27179185 0.52588918 0.17065342
0.29838078 0.51163573 0.33900799
0.18306865 0.56335605 0.13469071
0.12289756 0.59842412 0.25496140
0.61398061 0.58127520 0.34430427
0.63493485 0.49820196 0.47921495
0.64852001 0.71305335 0.34735590
0.70033881 0.76412210 0.47395350
0.38520948 0.47743357 0.38540983
0.33583530 0.46199791 0.55366326
0.46171239 0.55669239 0.35145632
0.60029713 0.36817552 0.46904780
0.61272960 0.38514258 0.66635358
0.61571078 0.25720289 0.34536043
0.19341854 0.49960209 0.36850138
0.21283884 0.57955471 0.33417897
0.24582787 0.54499894 0.13949621
0.25208958 0.37605314 0.32668070
0.28887783 0.37960078 0.23390617
0.23036749 0.38134782 0.21618482
0.10022598 0.46345390 0.16094277
0.11152915 0.43972640 0.27333012
0.14943973 0.41767817 0.18731502
0.16477984 0.58590425 0.09136469
0.09469085 0.58631648 0.28133403
0.36679950 0.56072197 0.25317236
0.34931612 0.59980996 0.40504789
0.46376591 0.42424619 0.39823932
0.44179041 0.45953036 0.24804141
0.33306815 0.37457657 0.42836149
0.40394873 0.38974683 0.50762267
0.30395258 0.47849296 0.54340136
0.35202641 0.49157467 0.59762567
0.48431104 0.57128736 0.30499737
0.46785656 0.57853926 0.41243082
0.65089182 0.63863812 0.57609540
0.68887363 0.61760910 0.49086084
0.62583009 0.62423493 0.32345986
0.55886295 0.56903527 0.57504190
0.53588433 0.54288122 0.47125392
0.54405038 0.62976502 0.49292404
0.60440941 0.82434299 0.47333136
0.60727798 0.77936095 0.57558563
0.57333844 0.74985694 0.48729587
0.65638444 0.75041573 0.30990609
0.70082983 0.80026608 0.51879129
0.65762420 0.41551444 0.35351387
0.68506359 0.39997243 0.50600561
0.53910391 0.28668996 0.41349572
0.57262044 0.36217340 0.30079916
0.53905888 0.41505251 0.58151526
0.55858845 0.29607499 0.58758730
0.61771018 0.42970794 0.67694323
0.63696492 0.35614670 0.67493949
0.64145690 0.26815532 0.29878865
0.62590698 0.21875592 0.38639629
position of ions in cartesian coordinates (Angst):
6.15096810 10.57141340 4.65612375
7.71299970 7.96846340 3.90865980
3.80730720 9.15037920 3.16321860
19.65279150 12.74777840 7.54578435
16.74972060 11.58628220 7.54707870
18.15957780 15.47975980 7.54059795
7.76573520 9.83486640 4.02002100
4.75343400 10.74701620 3.43575960
10.51433940 10.82341800 5.15829540
13.19297880 9.53457120 5.17258785
10.93967640 8.46904600 7.03825335
18.46504410 11.46224880 6.81518325
19.58193570 14.47190860 6.87253770
19.36517700 8.41214160 6.77695590
17.45209230 6.37633540 5.73673710
17.25473760 7.31012400 8.62723545
8.15375550 10.51778360 2.55980130
8.95142340 10.23271460 5.08511985
5.49205950 11.26712100 2.02036065
3.68692680 11.96848240 3.82442100
18.41941830 11.62550400 5.16456405
19.04804550 9.96403920 7.18822425
19.45560030 14.26106700 5.21033850
21.01016430 15.28244200 7.10930250
11.55628440 9.54867140 5.78114745
10.07505900 9.23995820 8.30494890
13.85137170 11.13384780 5.27184480
18.00891390 7.36351040 7.03571700
18.38188800 7.70285160 9.99530370
18.47132340 5.14405780 5.18040645
5.80255620 9.99204180 5.52752070
6.38516520 11.59109420 5.01268455
7.37483610 10.89997880 2.09244315
7.56268740 7.52106280 4.90021050
8.66633490 7.59201560 3.50859255
6.91102470 7.62695640 3.24277230
3.00677940 9.26907800 2.41414155
3.34587450 8.79452800 4.09995180
4.48319190 8.35356340 2.80972530
4.94339520 11.71808500 1.37047035
2.84072550 11.72632960 4.22001045
11.00398500 11.21443940 3.79758540
10.47948360 11.99619920 6.07571835
13.91297730 8.48492380 5.97358980
13.25371230 9.19060720 3.72062115
9.99204450 7.49153140 6.42542235
12.11846190 7.79493660 7.61434005
9.11857740 9.56985920 8.15102040
10.56079230 9.83149340 8.96438505
14.52933120 11.42574720 4.57496055
14.03569680 11.57078520 6.18646230
19.52675460 12.77276240 8.64143100
20.66620890 12.35218200 7.36291260
18.77490270 12.48469860 4.85189790
16.76588850 11.38070540 8.62562850
16.07652990 10.85762440 7.06880880
16.32151140 12.59530040 7.39386060
18.13228230 16.48685980 7.09997040
18.21833940 15.58721900 8.63378445
17.20015320 14.99713880 7.30943805
19.69153320 15.00831460 4.64859135
21.02489490 16.00532160 7.78186935
19.72872600 8.31028880 5.30270805
20.55190770 7.99944860 7.59008415
16.17311730 5.73379920 6.20243580
17.17861320 7.24346800 4.51198740
16.17176640 8.30105020 8.72272890
16.75765350 5.92149980 8.81380950
18.53130540 8.59415880 10.15414845
19.10894760 7.12293400 10.12409235
19.24370700 5.36310640 4.48182975
18.77720940 4.37511840 5.79594435
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 1431 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450651E+04 (-0.4419670E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -19509.02949065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83524186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00493344
eigenvalues EBANDS = -1103.50757168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.65097526 eV
energy without entropy = 1450.64604183 energy(sigma->0) = 1450.64933078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225149E+04 (-0.1148749E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -19509.02949065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83524186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05855010
eigenvalues EBANDS = -2328.71059158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.50157202 eV
energy without entropy = 225.44302192 energy(sigma->0) = 225.48205532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5881609E+03 (-0.5849128E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -19509.02949065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83524186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03009976
eigenvalues EBANDS = -2916.84303422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.65932095 eV
energy without entropy = -362.68942071 energy(sigma->0) = -362.66935421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7055183E+02 (-0.7032386E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -19509.02949065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83524186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04380661
eigenvalues EBANDS = -2987.40857390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21115378 eV
energy without entropy = -433.25496039 energy(sigma->0) = -433.22575598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1565882E+01 (-0.1563064E+01)
number of electron 183.9999992 magnetization
augmentation part 8.3147255 magnetization
Broyden mixing:
rms(total) = 0.42729E+01 rms(broyden)= 0.42704E+01
rms(prec ) = 0.44337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -19509.02949065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83524186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04425004
eigenvalues EBANDS = -2988.97489886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77703532 eV
energy without entropy = -434.82128535 energy(sigma->0) = -434.79178533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4638762E+02 (-0.1490490E+02)
number of electron 183.9999990 magnetization
augmentation part 6.4088258 magnetization
Broyden mixing:
rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01
rms(prec ) = 0.21201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -19938.55827340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24235298
PAW double counting = 10109.52422977 -9964.04822786
entropy T*S EENTRO = 0.05110413
eigenvalues EBANDS = -2533.34021787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.38941655 eV
energy without entropy = -388.44052068 energy(sigma->0) = -388.40645126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3456063E+01 (-0.1329720E+01)
number of electron 183.9999987 magnetization
augmentation part 6.1151628 magnetization
Broyden mixing:
rms(total) = 0.10452E+01 rms(broyden)= 0.10449E+01
rms(prec ) = 0.10702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
1.2844 1.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20080.97540355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44971834
PAW double counting = 14975.42610937 -14830.67430924
entropy T*S EENTRO = 0.03741229
eigenvalues EBANDS = -2394.93649628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.93335336 eV
energy without entropy = -384.97076565 energy(sigma->0) = -384.94582412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1450865E+01 (-0.1869449E+00)
number of electron 183.9999989 magnetization
augmentation part 6.2085406 magnetization
Broyden mixing:
rms(total) = 0.43541E+00 rms(broyden)= 0.43534E+00
rms(prec ) = 0.45458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2775 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20153.91396542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41077498
PAW double counting = 17165.66549469 -17021.13149641
entropy T*S EENTRO = 0.04109910
eigenvalues EBANDS = -2324.29401082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48248818 eV
energy without entropy = -383.52358728 energy(sigma->0) = -383.49618788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5487867E+00 (-0.1473092E+00)
number of electron 183.9999987 magnetization
augmentation part 6.1810644 magnetization
Broyden mixing:
rms(total) = 0.12077E+00 rms(broyden)= 0.12062E+00
rms(prec ) = 0.13936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
2.3058 1.0093 1.0093 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20237.06744365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64144568
PAW double counting = 18856.13136206 -18711.90728681
entropy T*S EENTRO = 0.02834399
eigenvalues EBANDS = -2244.49973849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93370152 eV
energy without entropy = -382.96204551 energy(sigma->0) = -382.94314951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7040565E-01 (-0.1233561E-01)
number of electron 183.9999988 magnetization
augmentation part 6.1714228 magnetization
Broyden mixing:
rms(total) = 0.10053E+00 rms(broyden)= 0.10048E+00
rms(prec ) = 0.11708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
2.2627 1.2245 0.9096 0.9890 0.9890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20253.87629803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09531074
PAW double counting = 18926.57701925 -18782.32426644
entropy T*S EENTRO = 0.04616059
eigenvalues EBANDS = -2228.12083768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86329586 eV
energy without entropy = -382.90945645 energy(sigma->0) = -382.87868273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2982492E-01 (-0.1250586E-01)
number of electron 183.9999988 magnetization
augmentation part 6.1734615 magnetization
Broyden mixing:
rms(total) = 0.81008E-01 rms(broyden)= 0.80827E-01
rms(prec ) = 0.95338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.2634 1.3914 1.0038 1.0038 0.7261 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20267.21824282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30398140
PAW double counting = 18917.94481987 -18773.63385538
entropy T*S EENTRO = 0.05034675
eigenvalues EBANDS = -2215.02013647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83347095 eV
energy without entropy = -382.88381770 energy(sigma->0) = -382.85025320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2397870E-01 (-0.2841332E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1694635 magnetization
Broyden mixing:
rms(total) = 0.54251E-01 rms(broyden)= 0.54184E-01
rms(prec ) = 0.68678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
2.1857 1.6565 1.1221 1.1221 0.8785 0.5881 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20278.06812204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53655169
PAW double counting = 18934.69682513 -18790.36261919
entropy T*S EENTRO = 0.05196368
eigenvalues EBANDS = -2204.40370722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80949224 eV
energy without entropy = -382.86145593 energy(sigma->0) = -382.82681347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6148593E-02 (-0.2755095E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1671621 magnetization
Broyden mixing:
rms(total) = 0.64812E-01 rms(broyden)= 0.64698E-01
rms(prec ) = 0.75899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.2392 2.2392 1.1008 1.1008 0.7977 0.7346 0.7346 0.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20288.88918980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71278058
PAW double counting = 18925.07728907 -18780.71283886
entropy T*S EENTRO = 0.05022110
eigenvalues EBANDS = -2193.78122144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80334365 eV
energy without entropy = -382.85356475 energy(sigma->0) = -382.82008402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1239140E-01 (-0.7580438E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1657730 magnetization
Broyden mixing:
rms(total) = 0.38188E-01 rms(broyden)= 0.38154E-01
rms(prec ) = 0.47812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
2.5610 2.5610 1.0264 1.0264 0.9844 0.9844 0.7037 0.7037 0.4769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20301.57362284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90427645
PAW double counting = 18904.62301269 -18760.22679701
entropy T*S EENTRO = 0.04962206
eigenvalues EBANDS = -2181.30705931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79095225 eV
energy without entropy = -382.84057431 energy(sigma->0) = -382.80749294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3614079E-03 (-0.2001054E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1620876 magnetization
Broyden mixing:
rms(total) = 0.31207E-01 rms(broyden)= 0.31017E-01
rms(prec ) = 0.37827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
3.0864 2.5396 1.1525 1.1525 1.0376 0.8272 0.8272 0.5855 0.5855 0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20316.48324347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12874613
PAW double counting = 18891.14616164 -18746.72952185
entropy T*S EENTRO = 0.05042604
eigenvalues EBANDS = -2166.64349785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79131366 eV
energy without entropy = -382.84173969 energy(sigma->0) = -382.80812234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3022675E-02 (-0.5494209E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1628687 magnetization
Broyden mixing:
rms(total) = 0.22419E-01 rms(broyden)= 0.22337E-01
rms(prec ) = 0.27316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
3.1048 2.5631 1.0979 1.0979 0.8366 0.8366 0.6880 0.6880 0.6791 0.4890
0.4890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20324.26499615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21295451
PAW double counting = 18877.47060529 -18733.03973709
entropy T*S EENTRO = 0.05049194
eigenvalues EBANDS = -2158.96327054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79433633 eV
energy without entropy = -382.84482827 energy(sigma->0) = -382.81116698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3354801E-02 (-0.1709879E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1620332 magnetization
Broyden mixing:
rms(total) = 0.21616E-01 rms(broyden)= 0.21544E-01
rms(prec ) = 0.26971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
3.2772 2.5314 1.1674 1.1674 0.8361 0.8361 0.9931 0.9931 0.5664 0.5664
0.5480 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20326.30038103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22712146
PAW double counting = 18872.54861856 -18728.11660264
entropy T*S EENTRO = 0.04893927
eigenvalues EBANDS = -2156.94500246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79769113 eV
energy without entropy = -382.84663040 energy(sigma->0) = -382.81400422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8569412E-02 (-0.1988697E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1616099 magnetization
Broyden mixing:
rms(total) = 0.21539E-01 rms(broyden)= 0.21488E-01
rms(prec ) = 0.24992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
3.9047 2.4995 2.0207 1.1077 1.1128 1.1128 0.9526 0.9526 0.6278 0.6278
0.5185 0.5185 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20332.09700279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27211387
PAW double counting = 18866.70575665 -18722.27167770
entropy T*S EENTRO = 0.04995204
eigenvalues EBANDS = -2151.20501832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80626055 eV
energy without entropy = -382.85621258 energy(sigma->0) = -382.82291122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1172712E-01 (-0.2991933E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1615402 magnetization
Broyden mixing:
rms(total) = 0.11794E-01 rms(broyden)= 0.11731E-01
rms(prec ) = 0.13581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
4.6119 2.5016 2.1289 1.2918 1.1116 1.1116 0.8619 0.8619 0.7727 0.5956
0.5956 0.5408 0.5408 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20340.40377798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32180721
PAW double counting = 18859.52219968 -18715.08455911
entropy T*S EENTRO = 0.04979037
eigenvalues EBANDS = -2142.96306354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81798767 eV
energy without entropy = -382.86777803 energy(sigma->0) = -382.83458445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4040385E-02 (-0.1292042E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1621625 magnetization
Broyden mixing:
rms(total) = 0.59327E-02 rms(broyden)= 0.59078E-02
rms(prec ) = 0.72382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
5.2606 2.4615 2.2948 1.3467 1.1517 1.1517 0.9838 0.9838 0.7639 0.7639
0.6160 0.6160 0.5441 0.5441 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20342.97729715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33357374
PAW double counting = 18856.07490667 -18711.63482653
entropy T*S EENTRO = 0.04989546
eigenvalues EBANDS = -2140.40789594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82202805 eV
energy without entropy = -382.87192351 energy(sigma->0) = -382.83865987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6155574E-02 (-0.6235423E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1613664 magnetization
Broyden mixing:
rms(total) = 0.45876E-02 rms(broyden)= 0.45791E-02
rms(prec ) = 0.55218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
5.7972 2.6399 2.4549 1.1906 1.1906 1.1959 0.9867 0.9867 0.8944 0.8944
0.6059 0.6059 0.6933 0.5456 0.5456 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20344.80311206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33470861
PAW double counting = 18857.71365109 -18713.27405398
entropy T*S EENTRO = 0.04987929
eigenvalues EBANDS = -2138.58887227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82818362 eV
energy without entropy = -382.87806291 energy(sigma->0) = -382.84481005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3683272E-02 (-0.1440145E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1615659 magnetization
Broyden mixing:
rms(total) = 0.31653E-02 rms(broyden)= 0.31648E-02
rms(prec ) = 0.39104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
6.0959 2.5982 2.5982 1.4862 1.4862 0.9588 0.9588 1.0429 1.0429 0.9836
0.8029 0.8029 0.6104 0.6104 0.5451 0.5451 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20345.70174066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33101385
PAW double counting = 18858.83211627 -18714.39237300
entropy T*S EENTRO = 0.04989526
eigenvalues EBANDS = -2137.69039432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83186690 eV
energy without entropy = -382.88176216 energy(sigma->0) = -382.84849865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5237079E-02 (-0.2841468E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1615868 magnetization
Broyden mixing:
rms(total) = 0.15525E-02 rms(broyden)= 0.15502E-02
rms(prec ) = 0.21047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
7.0358 3.2840 2.3635 1.8765 1.2492 1.2492 1.0873 1.0873 0.9602 0.9602
0.8929 0.7760 0.7760 0.6094 0.6094 0.5457 0.5457 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20346.48056227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32569675
PAW double counting = 18862.98077552 -18718.54107356
entropy T*S EENTRO = 0.04990405
eigenvalues EBANDS = -2136.91146016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83710398 eV
energy without entropy = -382.88700803 energy(sigma->0) = -382.85373866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2813320E-02 (-0.1120719E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1615132 magnetization
Broyden mixing:
rms(total) = 0.17043E-02 rms(broyden)= 0.17007E-02
rms(prec ) = 0.19958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
7.5168 3.5722 2.3099 2.3099 1.3937 1.3937 1.1905 1.1905 0.9827 0.9827
0.9378 0.8602 0.8602 0.6096 0.6096 0.7304 0.5446 0.5446 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.01488482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32070566
PAW double counting = 18864.38101159 -18719.94114342
entropy T*S EENTRO = 0.04993136
eigenvalues EBANDS = -2136.37515336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83991729 eV
energy without entropy = -382.88984865 energy(sigma->0) = -382.85656108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1854829E-02 (-0.9469732E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1614129 magnetization
Broyden mixing:
rms(total) = 0.86423E-03 rms(broyden)= 0.86184E-03
rms(prec ) = 0.10500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
7.7557 4.1985 2.3793 2.3793 1.4077 1.4077 1.0299 1.0299 1.1250 1.1250
1.1476 0.9106 0.9106 0.9118 0.7716 0.6096 0.6096 0.5449 0.5449 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.17299595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31706364
PAW double counting = 18864.37248587 -18719.93227240
entropy T*S EENTRO = 0.04989953
eigenvalues EBANDS = -2136.21556853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84177212 eV
energy without entropy = -382.89167166 energy(sigma->0) = -382.85840530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8581483E-03 (-0.3515245E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1613797 magnetization
Broyden mixing:
rms(total) = 0.41105E-03 rms(broyden)= 0.40972E-03
rms(prec ) = 0.54065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
8.1912 4.6020 2.5288 2.5288 1.5281 1.5281 1.1395 1.1395 1.0225 1.0225
1.1122 1.1122 0.8812 0.8812 0.9198 0.6097 0.6097 0.7569 0.5448 0.5448
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.23805179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31622773
PAW double counting = 18865.07244483 -18720.63252247
entropy T*S EENTRO = 0.04990898
eigenvalues EBANDS = -2136.15025327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84263027 eV
energy without entropy = -382.89253925 energy(sigma->0) = -382.85926660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3634908E-03 (-0.1649212E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1614197 magnetization
Broyden mixing:
rms(total) = 0.51440E-03 rms(broyden)= 0.51385E-03
rms(prec ) = 0.57709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
8.2779 5.0940 2.6310 2.6310 1.4925 1.4925 1.2682 1.2682 1.0668 1.0668
1.2230 1.0011 1.0011 0.6097 0.6097 0.8381 0.8381 0.8609 0.7482 0.5448
0.5448 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.27070462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31549308
PAW double counting = 18864.81688714 -18720.37685967
entropy T*S EENTRO = 0.04989938
eigenvalues EBANDS = -2136.11732478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84299376 eV
energy without entropy = -382.89289314 energy(sigma->0) = -382.85962689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1798821E-03 (-0.4824134E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1614181 magnetization
Broyden mixing:
rms(total) = 0.27538E-03 rms(broyden)= 0.27532E-03
rms(prec ) = 0.32728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
8.4672 5.4432 2.7697 2.6099 1.7741 1.4434 1.4434 1.1610 1.1610 1.3195
1.3195 1.0004 1.0004 0.9694 0.8596 0.8596 0.6097 0.6097 0.7820 0.7820
0.5448 0.5448 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.27242193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31520522
PAW double counting = 18864.52468698 -18720.08467293
entropy T*S EENTRO = 0.04990450
eigenvalues EBANDS = -2136.11549119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84317365 eV
energy without entropy = -382.89307814 energy(sigma->0) = -382.85980848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1302188E-03 (-0.7802741E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1613745 magnetization
Broyden mixing:
rms(total) = 0.33471E-03 rms(broyden)= 0.33423E-03
rms(prec ) = 0.36404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
8.4863 5.6416 3.0159 2.6506 1.8699 1.8699 1.2795 1.2795 1.0812 1.0812
1.0341 1.0341 0.9732 0.9732 1.0057 0.8642 0.8642 0.6097 0.6097 0.5448
0.5448 0.7681 0.7306 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.29078410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31531420
PAW double counting = 18864.28825561 -18719.84830473
entropy T*S EENTRO = 0.04989824
eigenvalues EBANDS = -2136.09729880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84330386 eV
energy without entropy = -382.89320211 energy(sigma->0) = -382.85993661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4192642E-04 (-0.1716845E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1613789 magnetization
Broyden mixing:
rms(total) = 0.25318E-03 rms(broyden)= 0.25310E-03
rms(prec ) = 0.27361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
8.5916 5.9286 3.4148 2.5294 2.1056 1.7800 1.1290 1.1290 1.3497 1.3497
0.9961 0.9961 1.1393 1.1393 1.1487 0.6097 0.6097 0.8690 0.8690 0.9047
0.7868 0.7634 0.5448 0.5448 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.29749688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31526233
PAW double counting = 18864.16864680 -18719.72868304
entropy T*S EENTRO = 0.04990209
eigenvalues EBANDS = -2136.09059280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84334579 eV
energy without entropy = -382.89324788 energy(sigma->0) = -382.85997982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3529279E-04 (-0.2326592E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1614017 magnetization
Broyden mixing:
rms(total) = 0.10512E-03 rms(broyden)= 0.10481E-03
rms(prec ) = 0.11932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
8.6211 6.2771 3.7916 2.5390 2.5084 1.6329 1.6329 1.0552 1.0552 1.3519
1.0052 1.0052 1.0400 1.0400 1.1231 1.1231 0.6097 0.6097 0.9730 0.8513
0.8513 0.7718 0.7718 0.5448 0.5448 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.31148588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31542254
PAW double counting = 18864.16919955 -18719.72925085
entropy T*S EENTRO = 0.04990237
eigenvalues EBANDS = -2136.07678451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84338108 eV
energy without entropy = -382.89328345 energy(sigma->0) = -382.86001521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1819246E-04 (-0.7974848E-07)
number of electron 183.9999988 magnetization
augmentation part 6.1614025 magnetization
Broyden mixing:
rms(total) = 0.94623E-04 rms(broyden)= 0.94548E-04
rms(prec ) = 0.10357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
8.7202 6.4705 4.0269 2.5625 2.5625 1.8339 1.8339 1.0531 1.0531 1.1561
1.1561 1.3175 1.0154 1.0154 1.1583 1.1583 0.6097 0.6097 0.5448 0.5448
0.8662 0.8662 0.8758 0.8758 0.7490 0.7747 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.31724606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31544225
PAW double counting = 18864.14631265 -18719.70638057
entropy T*S EENTRO = 0.04990399
eigenvalues EBANDS = -2136.07104724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84339928 eV
energy without entropy = -382.89330327 energy(sigma->0) = -382.86003394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1027011E-04 (-0.4190187E-07)
number of electron 183.9999988 magnetization
augmentation part 6.1614051 magnetization
Broyden mixing:
rms(total) = 0.66141E-04 rms(broyden)= 0.66075E-04
rms(prec ) = 0.73872E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
8.8260 6.6432 4.2548 2.6332 2.6332 2.0323 2.0323 1.0678 1.0678 1.1962
1.1962 1.1607 1.1607 1.0545 1.0545 1.0439 1.0439 0.6097 0.6097 0.5448
0.5448 1.0109 0.8611 0.8611 0.8558 0.7654 0.7941 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.32045778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31541089
PAW double counting = 18864.17983667 -18719.73988747
entropy T*S EENTRO = 0.04990446
eigenvalues EBANDS = -2136.06783202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84340955 eV
energy without entropy = -382.89331401 energy(sigma->0) = -382.86004437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6901071E-05 (-0.2937858E-07)
number of electron 183.9999988 magnetization
augmentation part 6.1614051 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.49791011
-Hartree energ DENC = -20347.32227431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31541301
PAW double counting = 18864.20833284 -18719.76837808
entropy T*S EENTRO = 0.04990247
eigenvalues EBANDS = -2136.06602808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84341645 eV
energy without entropy = -382.89331891 energy(sigma->0) = -382.86005060
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5921 2 -57.4089 3 -57.9659 4 -57.6569 5 -57.6203
6 -58.0309 7 -93.0285 8 -93.5305 9 -93.1500 10 -92.8203
11 -92.7953 12 -93.2366 13 -93.5560 14 -93.1841 15 -92.7331
16 -93.0148 17 -79.3284 18 -79.6824 19 -80.4232 20 -80.2471
21 -79.5095 22 -79.8760 23 -80.4864 24 -80.3049 25 -71.9868
26 -72.2765 27 -72.2901 28 -72.0194 29 -72.1183 30 -72.3294
31 -41.7162 32 -41.6101 33 -43.3130 34 -41.2331 35 -41.1712
36 -41.2987 37 -41.7384 38 -41.7763 39 -41.7062 40 -44.8378
41 -44.7382 42 -39.7994 43 -39.8436 44 -39.6894 45 -39.8086
46 -39.7413 47 -39.9242 48 -42.9174 49 -43.0686 50 -42.9750
51 -42.8821 52 -41.7758 53 -41.6927 54 -43.5294 55 -41.4432
56 -41.3585 57 -41.4598 58 -41.8485 59 -41.8786 60 -41.8321
61 -44.8890 62 -44.5454 63 -39.7672 64 -39.8343 65 -39.6808
66 -39.5204 67 -40.0513 68 -40.0009 69 -44.2583 70 -43.8840
71 -42.6280 72 -42.9264
E-fermi : -5.2077 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0552 2.00000
2 -25.0258 2.00000
3 -24.4711 2.00000
4 -24.4688 2.00000
5 -24.1896 2.00000
6 -24.0117 2.00000
7 -23.6840 2.00000
8 -23.4601 2.00000
9 -20.8050 2.00000
10 -20.5187 2.00000
11 -20.3874 2.00000
12 -20.3469 2.00000
13 -19.7045 2.00000
14 -19.5017 2.00000
15 -17.3237 2.00000
16 -17.2134 2.00000
17 -16.8305 2.00000
18 -16.6842 2.00000
19 -16.4206 2.00000
20 -16.2737 2.00000
21 -13.7309 2.00000
22 -13.6024 2.00000
23 -13.3870 2.00000
24 -13.2150 2.00000
25 -12.8233 2.00000
26 -12.8096 2.00000
27 -12.5396 2.00000
28 -12.5233 2.00000
29 -12.2527 2.00000
30 -12.0986 2.00000
31 -12.0935 2.00000
32 -11.6816 2.00000
33 -11.6083 2.00000
34 -11.4234 2.00000
35 -11.3551 2.00000
36 -11.2263 2.00000
37 -10.5355 2.00000
38 -10.5177 2.00000
39 -10.2663 2.00000
40 -10.1763 2.00000
41 -10.0250 2.00000
42 -9.9074 2.00000
43 -9.8799 2.00000
44 -9.7623 2.00000
45 -9.7079 2.00000
46 -9.6484 2.00000
47 -9.5375 2.00000
48 -9.5039 2.00000
49 -9.4529 2.00000
50 -9.4003 2.00000
51 -9.2976 2.00000
52 -9.1829 2.00000
53 -9.1395 2.00000
54 -9.1208 2.00000
55 -9.0851 2.00000
56 -8.9615 2.00000
57 -8.8108 2.00000
58 -8.7117 2.00000
59 -8.6470 2.00000
60 -8.6419 2.00000
61 -8.4531 2.00000
62 -8.4290 2.00000
63 -8.2261 2.00000
64 -8.1838 2.00000
65 -8.1414 2.00000
66 -8.0758 2.00000
67 -8.0078 2.00000
68 -7.9167 2.00000
69 -7.8566 2.00000
70 -7.7773 2.00000
71 -7.6058 2.00000
72 -7.4706 2.00000
73 -7.4433 2.00000
74 -7.3462 2.00000
75 -7.2081 2.00000
76 -7.1255 2.00000
77 -7.0462 2.00000
78 -7.0091 2.00000
79 -6.8768 2.00000
80 -6.8632 2.00000
81 -6.7526 2.00000
82 -6.7352 2.00000
83 -6.6989 2.00000
84 -6.5348 2.00000
85 -6.1243 2.00000
86 -6.0636 2.00000
87 -5.9506 2.00000
88 -5.8973 2.00001
89 -5.4295 2.06610
90 -5.3899 2.02650
91 -5.3813 2.01090
92 -5.3413 1.89649
93 -0.8523 -0.00000
94 -0.7538 -0.00000
95 -0.3838 -0.00000
96 -0.3568 -0.00000
97 -0.2122 -0.00000
98 -0.0997 -0.00000
99 -0.0500 -0.00000
100 -0.0261 -0.00000
101 0.1425 0.00000
102 0.2364 0.00000
103 0.2728 0.00000
104 0.3244 0.00000
105 0.3615 0.00000
106 0.4060 0.00000
107 0.5051 0.00000
108 0.5183 0.00000
109 0.5387 0.00000
110 0.5888 0.00000
111 0.6219 0.00000
112 0.6580 0.00000
113 0.6664 0.00000
114 0.6950 0.00000
115 0.7450 0.00000
116 0.7567 0.00000
117 0.7985 0.00000
118 0.8144 0.00000
119 0.8369 0.00000
120 0.8440 0.00000
121 0.9010 0.00000
122 0.9160 0.00000
123 0.9308 0.00000
124 1.0259 0.00000
125 1.0542 0.00000
126 1.0808 0.00000
127 1.0890 0.00000
128 1.1095 0.00000
129 1.1446 0.00000
--------------------------------------------------------------------------------------------------------
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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.002 -0.003 8.447 -0.003 0.005
0.003 0.004 0.002 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.243 -3.067 0.099 0.198 -0.035 0.015 0.031 -0.006
-3.067 1.326 -0.075 -0.155 0.036 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.002 -0.004 0.138 -0.003 0.006
0.198 -0.155 -0.002 1.584 -0.001 -0.003 0.131 -0.002
-0.035 0.036 -0.004 -0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.138 -0.003 0.005 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5040.03018 3721.96732 5231.48796 594.55390 -450.13450 1366.72857
Hartree 7034.58634 5830.59890 7482.13887 505.86242 -382.14665 1326.36785
E(xc) -723.95028 -724.21816 -723.93678 0.31110 -0.34749 -0.08183
Local -14066.20520-11534.76703-14683.67085 -1094.76055 811.33455 -2695.15818
n-local -66.56986 -63.66313 -66.50667 -0.97197 0.60973 -2.11230
augment 11.00282 10.07728 10.20390 -0.27877 1.41026 -0.04330
Kinetic 2748.04956 2742.50962 2722.39383 -6.62718 20.82990 4.24513
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2936829 -4.7324547 -15.1269906 -1.9110447 1.5557863 -0.0540603
in kB -1.8324784 -0.8424702 -2.6929024 -0.3402036 0.2769606 -0.0096238
external PRESSURE = -1.7892836 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.961E+02 -.306E+02 -.108E+03 -.949E+02 0.293E+02 0.104E+03 -.130E+01 0.139E+01 0.310E+01 -.220E-04 -.155E-04 0.212E-04
0.532E+02 0.183E+03 0.289E+02 -.528E+02 -.180E+03 -.287E+02 -.301E+00 -.289E+01 -.198E+00 0.109E-04 -.332E-04 -.202E-04
0.151E+03 0.112E+03 0.255E+02 -.149E+03 -.109E+03 -.253E+02 -.162E+01 -.266E+01 -.181E+00 0.155E-04 0.202E-04 0.445E-05
-.124E+03 -.273E+02 -.105E+03 0.121E+03 0.276E+02 0.102E+03 0.246E+01 -.583E+00 0.252E+01 -.269E-05 -.727E-04 0.231E-05
0.833E+02 -.552E+02 -.865E+02 -.806E+02 0.547E+02 0.851E+02 -.281E+01 0.695E+00 0.129E+01 0.989E-04 -.506E-04 0.717E-04
0.551E+02 -.149E+03 -.635E+02 -.528E+02 0.147E+03 0.623E+02 -.229E+01 0.166E+01 0.124E+01 0.236E-04 -.111E-03 0.541E-04
0.818E+02 0.563E+02 0.196E+01 -.836E+02 -.579E+02 -.318E+01 0.166E+01 0.161E+01 0.997E+00 -.600E-05 -.332E-04 0.523E-04
0.113E+03 0.230E+02 -.225E+02 -.113E+03 -.260E+02 0.241E+02 0.234E+00 0.289E+01 -.173E+01 -.191E-04 -.453E-04 0.139E-04
-.274E+02 -.158E+03 0.263E+02 0.293E+02 0.160E+03 -.274E+02 -.219E+01 -.293E+01 0.101E+01 -.507E-04 0.783E-05 -.280E-04
-.565E+02 0.931E+02 0.742E+02 0.579E+02 -.942E+02 -.751E+02 -.145E+01 0.996E+00 0.980E+00 0.249E-04 -.860E-04 -.301E-04
0.117E+02 0.162E+03 -.734E+02 -.118E+02 -.164E+03 0.749E+02 0.746E-01 0.230E+01 -.199E+01 0.123E-03 -.138E-03 -.182E-03
-.272E+02 -.492E+02 -.453E+02 0.253E+02 0.519E+02 0.457E+02 0.198E+01 -.266E+01 -.418E+00 0.163E-03 -.241E-03 0.160E-03
-.371E+02 -.875E+02 -.551E+02 0.353E+02 0.871E+02 0.579E+02 0.177E+01 0.322E+00 -.300E+01 -.278E-04 -.804E-04 -.209E-05
-.204E+03 0.102E+03 0.497E+02 0.206E+03 -.104E+03 -.511E+02 -.174E+01 0.184E+01 0.932E+00 0.597E-05 0.129E-03 0.139E-03
0.598E+02 0.970E+02 0.872E+02 -.612E+02 -.978E+02 -.888E+02 0.228E+00 0.127E+01 0.837E+00 0.190E-04 0.412E-04 0.612E-04
0.758E+02 0.105E+03 -.108E+03 -.782E+02 -.106E+03 0.108E+03 0.377E+01 0.625E+00 0.295E+00 0.249E-03 0.498E-04 0.201E-03
-.919E+02 -.693E+02 0.259E+03 0.128E+03 0.680E+02 -.269E+03 -.363E+02 0.132E+01 0.992E+01 -.351E-04 -.706E-04 -.145E-05
0.647E+02 -.550E+02 -.107E+03 -.704E+02 0.524E+02 0.125E+03 0.641E+01 0.289E+01 -.181E+02 0.618E-05 -.224E-04 -.558E-04
0.596E+02 -.111E+03 0.241E+03 -.256E+02 0.102E+03 -.238E+03 -.338E+02 0.849E+01 -.224E+01 0.162E-04 -.118E-03 0.360E-04
0.229E+03 -.228E+03 -.498E+02 -.213E+03 0.261E+03 0.404E+02 -.157E+02 -.331E+02 0.928E+01 0.486E-04 -.106E-03 0.722E-04
-.288E+02 0.264E+02 0.290E+03 0.147E+02 -.557E+02 -.309E+03 0.141E+02 0.292E+02 0.193E+02 0.154E-03 -.786E-06 0.175E-04
-.195E+03 0.443E+02 -.838E+02 0.200E+03 -.420E+02 0.986E+02 -.514E+01 -.208E+01 -.148E+02 0.951E-04 -.994E-04 0.184E-03
-.811E+02 -.117E+03 0.249E+03 0.706E+02 0.839E+02 -.254E+03 0.105E+02 0.329E+02 0.550E+01 0.244E-04 -.188E-03 -.336E-04
-.307E+03 -.171E+03 -.307E+02 0.334E+03 0.158E+03 0.889E+01 -.265E+02 0.141E+02 0.225E+02 -.121E-03 -.188E-03 0.198E-05
-.132E+02 0.506E+02 -.407E+01 0.129E+02 -.527E+02 0.430E+01 0.238E+00 0.223E+01 -.220E+00 -.658E-04 -.518E-04 0.172E-04
0.936E+02 0.388E+02 -.200E+03 -.930E+02 -.534E+02 0.202E+03 -.104E+01 0.146E+02 -.264E+01 0.286E-04 0.989E-04 -.696E-04
-.308E+01 -.122E+03 0.610E+02 -.107E+02 0.122E+03 -.650E+02 0.137E+02 -.518E+00 0.446E+01 0.879E-04 -.149E-04 -.888E-05
-.317E+02 0.123E+03 -.357E+01 0.309E+02 -.124E+03 0.407E+01 0.101E+01 0.729E+00 0.214E+00 0.701E-04 0.165E-04 0.160E-03
-.547E+02 0.810E+02 -.202E+03 0.368E+02 -.893E+02 0.207E+03 0.122E+02 0.476E+01 -.775E+01 -.699E-04 -.270E-04 0.252E-04
-.740E+02 0.184E+03 0.102E+03 0.618E+02 -.186E+03 -.109E+03 0.142E+02 0.108E+01 0.594E+01 0.230E-04 0.115E-03 0.107E-03
0.433E+02 0.283E+02 -.717E+02 -.449E+02 -.310E+02 0.759E+02 0.163E+01 0.275E+01 -.420E+01 -.143E-04 -.597E-07 0.146E-04
0.850E+01 -.738E+02 -.427E+02 -.737E+01 0.786E+02 0.444E+02 -.112E+01 -.486E+01 -.174E+01 -.800E-05 -.453E-06 0.123E-04
0.446E+02 -.441E+02 0.773E+02 -.505E+02 0.472E+02 -.811E+02 0.609E+01 -.312E+01 0.390E+01 -.416E-04 0.791E-05 -.259E-04
0.255E+02 0.628E+02 -.498E+02 -.262E+02 -.651E+02 0.547E+02 0.698E+00 0.224E+01 -.488E+01 0.195E-05 -.120E-04 -.178E-05
-.373E+02 0.595E+02 0.339E+02 0.420E+02 -.614E+02 -.358E+02 -.467E+01 0.188E+01 0.196E+01 0.895E-05 -.175E-04 -.659E-05
0.487E+02 0.582E+02 0.412E+02 -.527E+02 -.600E+02 -.446E+02 0.391E+01 0.173E+01 0.329E+01 -.135E-06 -.109E-04 -.995E-05
0.710E+02 0.146E+02 0.466E+02 -.748E+02 -.140E+02 -.502E+02 0.388E+01 -.522E+00 0.364E+01 0.409E-05 0.233E-05 0.787E-06
0.556E+02 0.406E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.223E+01 0.178E+01 -.449E+01 0.634E-06 0.847E-05 0.531E-05
0.215E+01 0.675E+02 0.277E+02 0.105E+01 -.713E+02 -.294E+02 -.324E+01 0.390E+01 0.173E+01 -.199E-05 0.105E-04 0.512E-06
0.638E+02 -.598E+02 0.945E+02 -.687E+02 0.641E+02 -.101E+03 0.469E+01 -.406E+01 0.587E+01 -.316E-05 -.124E-04 -.836E-05
0.113E+03 0.372E-01 -.456E+02 -.120E+03 -.196E+01 0.491E+02 0.746E+01 0.186E+01 -.346E+01 -.131E-04 -.155E-04 0.243E-04
-.135E+02 -.338E+02 0.481E+02 0.145E+02 0.346E+02 -.508E+02 -.993E+00 -.824E+00 0.284E+01 -.348E-05 -.169E-06 -.480E-05
0.696E+01 -.623E+02 -.269E+02 -.703E+01 0.648E+02 0.288E+02 0.623E-01 -.246E+01 -.192E+01 -.289E-05 0.464E-05 -.280E-05
-.152E+02 0.408E+02 -.873E+01 0.166E+02 -.428E+02 0.102E+02 -.145E+01 0.210E+01 -.159E+01 0.219E-04 -.339E-04 0.861E-05
-.807E+01 0.224E+02 0.556E+02 0.820E+01 -.231E+02 -.586E+02 -.107E+00 0.729E+00 0.299E+01 0.862E-05 -.182E-04 -.250E-04
0.252E+02 0.595E+02 -.147E+01 -.271E+02 -.615E+02 0.238E+00 0.194E+01 0.202E+01 0.127E+01 0.135E-04 -.223E-04 -.272E-04
-.183E+02 0.437E+02 -.311E+02 0.210E+02 -.453E+02 0.324E+02 -.255E+01 0.148E+01 -.124E+01 0.228E-04 -.194E-04 -.161E-04
0.850E+02 -.192E+02 -.267E+02 -.914E+02 0.213E+02 0.257E+02 0.664E+01 -.219E+01 0.103E+01 -.138E-03 0.566E-04 -.208E-04
-.202E+02 -.428E+02 -.789E+02 0.238E+02 0.472E+02 0.840E+02 -.353E+01 -.422E+01 -.487E+01 0.739E-04 0.973E-04 0.964E-04
-.432E+02 -.383E+02 0.685E+02 0.481E+02 0.406E+02 -.736E+02 -.478E+01 -.212E+01 0.505E+01 0.341E-04 0.128E-04 -.330E-04
-.315E+01 -.526E+02 -.592E+02 0.424E+01 0.554E+02 0.648E+02 -.115E+01 -.298E+01 -.612E+01 0.159E-04 0.151E-04 0.302E-04
-.196E+02 -.979E+01 -.857E+02 0.190E+02 0.987E+01 0.909E+02 0.556E+00 -.711E-01 -.524E+01 -.469E-05 -.133E-04 0.933E-05
-.928E+02 0.171E+02 -.813E+01 0.977E+02 -.190E+02 0.728E+01 -.488E+01 0.193E+01 0.827E+00 -.953E-05 -.230E-04 -.387E-05
-.344E+02 -.632E+02 0.730E+02 0.373E+02 0.701E+02 -.758E+02 -.286E+01 -.696E+01 0.276E+01 0.485E-04 0.728E-04 -.322E-04
0.150E+02 -.335E+01 -.805E+02 -.150E+02 0.231E+01 0.859E+02 -.344E-01 0.104E+01 -.531E+01 0.197E-04 -.195E-04 0.382E-04
0.442E+02 0.245E+02 0.662E+01 -.475E+02 -.280E+02 -.894E+01 0.331E+01 0.358E+01 0.234E+01 0.216E-04 -.260E-04 0.161E-04
0.409E+02 -.642E+02 -.102E+02 -.429E+02 0.688E+02 0.948E+01 0.207E+01 -.477E+01 0.716E+00 0.110E-04 0.142E-04 0.155E-04
0.115E+02 -.819E+02 0.139E+02 -.116E+02 0.869E+02 -.161E+02 0.195E+00 -.494E+01 0.214E+01 0.356E-05 -.370E-04 0.178E-04
0.463E+01 -.351E+02 -.736E+02 -.441E+01 0.357E+02 0.790E+02 -.218E+00 -.544E+00 -.535E+01 0.189E-05 -.200E-04 0.147E-04
0.624E+02 -.143E+02 -.227E+00 -.672E+02 0.120E+02 -.905E+00 0.476E+01 0.233E+01 0.113E+01 0.214E-04 -.137E-04 0.152E-04
-.351E+02 -.898E+02 0.867E+02 0.372E+02 0.965E+02 -.920E+02 -.207E+01 -.645E+01 0.512E+01 0.203E-05 -.322E-04 -.143E-04
-.371E+02 -.894E+02 -.689E+02 0.374E+02 0.945E+02 0.735E+02 -.361E+00 -.572E+01 -.524E+01 -.133E-04 -.125E-04 0.252E-04
-.459E+02 0.148E+02 0.506E+02 0.465E+02 -.149E+02 -.531E+02 -.720E+00 0.143E+00 0.284E+01 0.106E-04 -.234E-05 0.121E-04
-.706E+02 0.255E+02 -.188E+02 0.729E+02 -.263E+02 0.205E+02 -.244E+01 0.841E+00 -.166E+01 -.206E-04 -.171E-05 0.133E-04
0.381E+02 0.429E+02 0.135E+00 -.405E+02 -.441E+02 0.750E+00 0.258E+01 0.130E+01 -.854E+00 0.160E-04 0.810E-05 0.830E-05
0.790E+01 0.137E+01 0.515E+02 -.833E+01 -.266E-02 -.535E+02 0.560E+00 -.165E+01 0.234E+01 0.143E-04 -.347E-05 0.161E-04
0.382E+02 -.358E+01 -.272E+02 -.408E+02 0.594E+01 0.275E+02 0.238E+01 -.215E+01 -.202E+00 0.595E-04 -.170E-04 0.236E-04
0.188E+02 0.563E+02 -.252E+02 -.199E+02 -.592E+02 0.257E+02 0.107E+01 0.292E+01 -.405E+00 0.444E-04 0.365E-04 0.381E-06
-.269E+02 -.664E+02 -.532E+02 0.296E+02 0.817E+02 0.562E+02 -.146E+01 -.966E+01 -.179E+01 -.286E-04 -.173E-03 -.448E-04
-.784E+02 0.641E+02 -.423E+02 0.889E+02 -.724E+02 0.444E+02 -.707E+01 0.583E+01 -.134E+01 -.136E-03 0.111E-03 -.453E-04
-.675E+02 0.128E+02 0.626E+02 0.706E+02 -.119E+02 -.656E+02 -.443E+01 -.124E+01 0.415E+01 0.221E-04 0.308E-04 0.677E-05
-.355E+02 0.824E+02 -.318E+02 0.373E+02 -.872E+02 0.356E+02 -.198E+01 0.518E+01 -.404E+01 0.876E-05 0.169E-04 0.325E-04
-----------------------------------------------------------------------------------------------
0.430E+02 -.566E+02 -.290E+02 -.497E-13 0.341E-12 -.568E-12 -.431E+02 0.566E+02 0.290E+02 0.940E-03 -.137E-02 0.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15097 10.57141 4.65612 -0.084571 0.040147 -0.127522
7.71300 7.96846 3.90866 0.050684 0.157181 0.008735
3.80731 9.15038 3.16322 0.014845 -0.045821 0.005901
19.65279 12.74778 7.54578 -0.185030 -0.325987 -0.049860
16.74972 11.58628 7.54708 -0.052608 0.164472 -0.096197
18.15958 15.47976 7.54060 -0.042421 0.024698 0.004010
7.76574 9.83487 4.02002 -0.066921 -0.023778 -0.225671
4.75343 10.74702 3.43576 -0.022224 -0.029218 -0.109885
10.51434 10.82342 5.15830 -0.295730 -0.424059 -0.080057
13.19298 9.53457 5.17259 -0.002375 -0.050824 0.131727
10.93968 8.46905 7.03825 -0.075686 0.144712 -0.447362
18.46504 11.46225 6.81518 0.089828 0.102448 -0.047860
19.58194 14.47191 6.87254 -0.050234 -0.053862 -0.165195
19.36518 8.41214 6.77696 0.361141 -0.148586 -0.477628
17.45209 6.37634 5.73674 -1.102735 0.460693 -0.748377
17.25474 7.31012 8.62724 1.365498 0.127025 1.115810
8.15376 10.51778 2.55980 -0.232444 0.016697 -0.022677
8.95142 10.23271 5.08512 0.749658 0.281681 0.240318
5.49206 11.26712 2.02036 0.197869 -0.229481 0.339552
3.68693 11.96848 3.82442 0.191530 0.064802 -0.059863
18.41942 11.62550 5.16456 -0.023783 -0.007538 0.179864
19.04805 9.96404 7.18822 -0.058267 0.196087 0.047732
19.45560 14.26107 5.21034 -0.098268 -0.243801 0.275823
21.01016 15.28244 7.10930 0.218936 0.791418 0.618117
11.55628 9.54867 5.78115 -0.147791 0.170990 0.000994
10.07506 9.23996 8.30495 -0.447494 -0.052774 -0.099314
13.85137 11.13385 5.27184 -0.102756 0.018618 0.497603
18.00891 7.36351 7.03572 0.168082 0.376960 0.715868
18.38189 7.70285 9.99530 -5.674643 -3.572072 -3.251787
18.47132 5.14406 5.18041 2.003225 -0.741649 -1.085208
5.80256 9.99204 5.52752 -0.003757 0.024076 0.023432
6.38517 11.59109 5.01268 0.011848 -0.042824 0.030352
7.37484 10.89998 2.09244 0.170611 -0.063848 0.082651
7.56269 7.52106 4.90021 -0.020350 -0.065610 0.047247
8.66633 7.59202 3.50859 0.001990 -0.005398 -0.001262
6.91102 7.62696 3.24277 -0.080849 -0.063185 -0.059164
3.00678 9.26908 2.41414 0.055236 0.006176 0.040513
3.34587 8.79453 4.09995 0.010635 0.013646 -0.044090
4.48319 8.35356 2.80973 -0.051528 0.053323 0.017250
4.94340 11.71808 1.37047 -0.227023 0.181146 -0.249700
2.84073 11.72633 4.22001 -0.177801 -0.058973 0.089687
11.00398 11.21444 3.79759 -0.053115 -0.019213 0.148819
10.47948 11.99620 6.07572 -0.006845 0.016038 0.003177
13.91298 8.48492 5.97359 -0.031310 0.078007 -0.085539
13.25371 9.19061 3.72062 0.022913 0.002884 0.001107
9.99204 7.49153 6.42542 0.027079 0.009973 0.034493
12.11846 7.79494 7.61434 0.185375 -0.126190 0.117036
9.11858 9.56986 8.15102 0.258128 -0.084147 0.035609
10.56079 9.83149 8.96439 0.111955 0.199107 0.218885
14.52933 11.42575 4.57496 0.104526 0.085769 -0.031402
14.03570 11.57079 6.18646 -0.062690 -0.201738 -0.511523
19.52675 12.77276 8.64143 -0.018407 0.012133 0.009287
20.66621 12.35218 7.36291 0.065273 0.044941 -0.025084
18.77490 12.48470 4.85190 0.011939 -0.001745 -0.021621
16.76589 11.38071 8.62563 -0.030018 -0.003372 0.079509
16.07653 10.85762 7.06881 0.048774 -0.001088 0.017400
16.32151 12.59530 7.39386 0.069098 -0.154137 0.034409
18.13228 16.48686 7.09997 0.017438 0.043842 -0.008065
18.21834 15.58722 8.63378 0.001750 0.014300 0.039943
17.20015 14.99714 7.30944 -0.060474 -0.030856 -0.001592
19.69153 15.00831 4.64859 0.078886 0.233046 -0.187384
21.02489 16.00532 7.78187 -0.020899 -0.633644 -0.591000
19.72873 8.31029 5.30271 -0.124998 0.019025 0.393404
20.55191 7.99945 7.59008 -0.100065 0.026161 -0.011332
16.17312 5.73380 6.20244 0.185657 0.098720 0.030776
17.17861 7.24347 4.51199 0.130737 -0.282332 0.422957
16.17177 8.30105 8.72273 -0.261497 0.214684 0.066784
16.75765 5.92150 8.81381 -0.048863 -0.026278 0.057686
18.53131 8.59416 10.15415 1.180450 5.676586 1.164358
19.10895 7.12293 10.12409 3.438522 -2.455103 0.728742
19.24371 5.36311 4.48183 -1.269410 -0.317310 1.128817
18.77721 4.37512 5.79594 -0.184237 0.394226 -0.323162
-----------------------------------------------------------------------------------
total drift: -0.038818 0.013649 0.015875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8434164467 eV
energy without entropy= -382.8933189131 energy(sigma->0) = -382.86005060
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.507 0.017 2.196
3 0.671 1.500 0.017 2.189
4 0.671 1.493 0.013 2.177
5 0.672 1.503 0.017 2.192
6 0.672 1.508 0.017 2.197
7 0.668 0.963 0.336 1.966
8 0.672 0.955 0.315 1.942
9 0.676 0.946 0.253 1.874
10 0.678 0.979 0.236 1.893
11 0.680 0.984 0.236 1.900
12 0.665 0.954 0.330 1.949
13 0.673 0.965 0.322 1.960
14 0.672 0.962 0.276 1.910
15 0.679 0.993 0.254 1.926
16 0.679 0.955 0.212 1.846
17 1.244 2.944 0.010 4.199
18 1.236 2.966 0.005 4.207
19 1.241 2.957 0.010 4.208
20 1.245 2.947 0.011 4.202
21 1.244 2.945 0.010 4.200
22 1.234 2.979 0.005 4.218
23 1.241 2.955 0.010 4.207
24 1.245 2.937 0.010 4.192
25 0.974 2.185 0.006 3.165
26 0.963 2.240 0.014 3.216
27 0.963 2.228 0.013 3.205
28 0.975 2.207 0.006 3.188
29 0.970 2.309 0.018 3.298
30 0.964 2.216 0.013 3.193
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.163
41 0.156 0.006 0.000 0.163
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.153 0.001 0.000 0.154
48 0.159 0.004 0.000 0.163
49 0.163 0.004 0.000 0.167
50 0.161 0.004 0.000 0.165
51 0.158 0.004 0.000 0.162
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.156 0.006 0.000 0.162
62 0.149 0.005 0.000 0.155
63 0.149 0.001 0.000 0.149
64 0.152 0.001 0.000 0.152
65 0.150 0.001 0.000 0.151
66 0.148 0.001 0.000 0.148
67 0.154 0.001 0.000 0.155
68 0.152 0.001 0.000 0.153
69 0.192 0.006 0.000 0.199
70 0.185 0.006 0.000 0.191
71 0.149 0.003 0.000 0.153
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.14 55.79 3.01 91.93
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 670.766
User time (sec): 593.500
System time (sec): 77.266
Elapsed time (sec): 672.074
Maximum memory used (kb): 1304812.
Average memory used (kb): N/A
Minor page faults: 394023
Major page faults: 0
Voluntary context switches: 13330