iterations/neb0_image01_iter20_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:43:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.349 0.560 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 49 1.02 48 1.02 11 1.72
27 0.122 0.476 0.672- 51 1.02 50 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.74 16 1.75 15 1.76
29 0.626 0.591 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.02 71 1.02 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.11
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.322- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.541- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.567 0.653- 30 1.02
72 0.715 0.644 0.608- 30 1.02
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)
0.349255590 0.559842150 0.421633710
0.361863220 0.450887890 0.568099530
0.453589340 0.544429010 0.411157370
0.592707290 0.322791590 0.310234670
0.528655310 0.365101270 0.463811060
0.515846590 0.223057990 0.268759330
0.330166140 0.526803600 0.532677080
0.404472830 0.602025130 0.417363650
0.224890440 0.510461200 0.555320900
0.169303320 0.427485990 0.678676570
0.220928870 0.361754270 0.522756400
0.587906880 0.356335210 0.427215190
0.576742270 0.233702980 0.292342510
0.654316820 0.476191480 0.460910470
0.645185290 0.584878970 0.598356890
0.614854820 0.610892010 0.408848440
0.333481770 0.587079860 0.607915740
0.277259330 0.504965230 0.524680110
0.406146430 0.646265930 0.512550180
0.404800920 0.653179390 0.329805250
0.616525360 0.307255070 0.495263660
0.610570390 0.431400510 0.432218580
0.592084910 0.195074060 0.386576980
0.606445930 0.196667350 0.212473140
0.205323620 0.431726070 0.586792610
0.222124830 0.374349120 0.409214750
0.121794760 0.475838330 0.671537980
0.638803590 0.557269950 0.487955860
0.625989000 0.591487500 0.299495260
0.698132710 0.604759400 0.634854260
0.348828060 0.519413350 0.371570870
0.324285590 0.596971980 0.399631720
0.357251710 0.619271650 0.594848900
0.358542900 0.409872390 0.519616500
0.349213220 0.432823090 0.632622560
0.397571020 0.461898270 0.576360040
0.485364880 0.572044470 0.410413450
0.452211210 0.513809160 0.350236240
0.454544300 0.510245540 0.468589420
0.431305000 0.675784310 0.522789950
0.433151830 0.661673890 0.300801710
0.219202920 0.556154050 0.633322600
0.199451910 0.537087070 0.477570680
0.156442420 0.355787130 0.686837580
0.192371130 0.451847090 0.760546360
0.266861560 0.340070440 0.547664250
0.187796130 0.308348850 0.543113310
0.248611660 0.398191840 0.381208220
0.193649740 0.384876900 0.375181690
0.121619160 0.523470880 0.695214560
0.099147360 0.469844920 0.621758050
0.573282200 0.354551160 0.264280420
0.628033030 0.327901110 0.290641400
0.615007640 0.260151100 0.477726820
0.509509700 0.398101150 0.419276410
0.527419760 0.386507070 0.531344630
0.511862610 0.316192770 0.466125330
0.506556560 0.169922460 0.264115660
0.506566420 0.247198920 0.205385230
0.495424180 0.245925880 0.321529940
0.594791020 0.146743240 0.384298430
0.593281410 0.192713890 0.153733070
0.676319340 0.447448400 0.541497180
0.685999820 0.475802930 0.384174270
0.617773390 0.646934600 0.604856800
0.628920120 0.531925710 0.659867580
0.565027930 0.610175970 0.416599770
0.631882230 0.679725510 0.426865430
0.609539010 0.553325280 0.269256790
0.657564080 0.595166270 0.275074280
0.719455980 0.567472600 0.652509690
0.715023250 0.643794520 0.607530380
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)
0.34925559 0.55984215 0.42163371
0.36186322 0.45088789 0.56809953
0.45358934 0.54442901 0.41115737
0.59270729 0.32279159 0.31023467
0.52865531 0.36510127 0.46381106
0.51584659 0.22305799 0.26875933
0.33016614 0.52680360 0.53267708
0.40447283 0.60202513 0.41736365
0.22489044 0.51046120 0.55532090
0.16930332 0.42748599 0.67867657
0.22092887 0.36175427 0.52275640
0.58790688 0.35633521 0.42721519
0.57674227 0.23370298 0.29234251
0.65431682 0.47619148 0.46091047
0.64518529 0.58487897 0.59835689
0.61485482 0.61089201 0.40884844
0.33348177 0.58707986 0.60791574
0.27725933 0.50496523 0.52468011
0.40614643 0.64626593 0.51255018
0.40480092 0.65317939 0.32980525
0.61652536 0.30725507 0.49526366
0.61057039 0.43140051 0.43221858
0.59208491 0.19507406 0.38657698
0.60644593 0.19666735 0.21247314
0.20532362 0.43172607 0.58679261
0.22212483 0.37434912 0.40921475
0.12179476 0.47583833 0.67153798
0.63880359 0.55726995 0.48795586
0.62598900 0.59148750 0.29949526
0.69813271 0.60475940 0.63485426
0.34882806 0.51941335 0.37157087
0.32428559 0.59697198 0.39963172
0.35725171 0.61927165 0.59484890
0.35854290 0.40987239 0.51961650
0.34921322 0.43282309 0.63262256
0.39757102 0.46189827 0.57636004
0.48536488 0.57204447 0.41041345
0.45221121 0.51380916 0.35023624
0.45454430 0.51024554 0.46858942
0.43130500 0.67578431 0.52278995
0.43315183 0.66167389 0.30080171
0.21920292 0.55615405 0.63332260
0.19945191 0.53708707 0.47757068
0.15644242 0.35578713 0.68683758
0.19237113 0.45184709 0.76054636
0.26686156 0.34007044 0.54766425
0.18779613 0.30834885 0.54311331
0.24861166 0.39819184 0.38120822
0.19364974 0.38487690 0.37518169
0.12161916 0.52347088 0.69521456
0.09914736 0.46984492 0.62175805
0.57328220 0.35455116 0.26428042
0.62803303 0.32790111 0.29064140
0.61500764 0.26015110 0.47772682
0.50950970 0.39810115 0.41927641
0.52741976 0.38650707 0.53134463
0.51186261 0.31619277 0.46612533
0.50655656 0.16992246 0.26411566
0.50656642 0.24719892 0.20538523
0.49542418 0.24592588 0.32152994
0.59479102 0.14674324 0.38429843
0.59328141 0.19271389 0.15373307
0.67631934 0.44744840 0.54149718
0.68599982 0.47580293 0.38417427
0.61777339 0.64693460 0.60485680
0.62892012 0.53192571 0.65986758
0.56502793 0.61017597 0.41659977
0.63188223 0.67972551 0.42686543
0.60953901 0.55332528 0.26925679
0.65756408 0.59516627 0.27507428
0.71945598 0.56747260 0.65250969
0.71502325 0.64379452 0.60753038
position of ions in cartesian coordinates (Angst):
10.47766770 11.19684300 6.32450565
10.85589660 9.01775780 8.52149295
13.60768020 10.88858020 6.16736055
17.78121870 6.45583180 4.65352005
15.85965930 7.30202540 6.95716590
15.47539770 4.46115980 4.03138995
9.90498420 10.53607200 7.99015620
12.13418490 12.04050260 6.26045475
6.74671320 10.20922400 8.32981350
5.07909960 8.54971980 10.18014855
6.62786610 7.23508540 7.84134600
17.63720640 7.12670420 6.40822785
17.30226810 4.67405960 4.38513765
19.62950460 9.52382960 6.91365705
19.35555870 11.69757940 8.97535335
18.44564460 12.21784020 6.13272660
10.00445310 11.74159720 9.11873610
8.31777990 10.09930460 7.87020165
12.18439290 12.92531860 7.68825270
12.14402760 13.06358780 4.94707875
18.49576080 6.14510140 7.42895490
18.31711170 8.62801020 6.48327870
17.76254730 3.90148120 5.79865470
18.19337790 3.93334700 3.18709710
6.15970860 8.63452140 8.80188915
6.66374490 7.48698240 6.13822125
3.65384280 9.51676660 10.07306970
19.16410770 11.14539900 7.31933790
18.77967000 11.82975000 4.49242890
20.94398130 12.09518800 9.52281390
10.46484180 10.38826700 5.57356305
9.72856770 11.93943960 5.99447580
10.71755130 12.38543300 8.92273350
10.75628700 8.19744780 7.79424750
10.47639660 8.65646180 9.48933840
11.92713060 9.23796540 8.64540060
14.56094640 11.44088940 6.15620175
13.56633630 10.27618320 5.25354360
13.63632900 10.20491080 7.02884130
12.93915000 13.51568620 7.84184925
12.99455490 13.23347780 4.51202565
6.57608760 11.12308100 9.49983900
5.98355730 10.74174140 7.16356020
4.69327260 7.11574260 10.30256370
5.77113390 9.03694180 11.40819540
8.00584680 6.80140880 8.21496375
5.63388390 6.16697700 8.14669965
7.45834980 7.96383680 5.71812330
5.80949220 7.69753800 5.62772535
3.64857480 10.46941760 10.42821840
2.97442080 9.39689840 9.32637075
17.19846600 7.09102320 3.96420630
18.84099090 6.55802220 4.35962100
18.45022920 5.20302200 7.16590230
15.28529100 7.96202300 6.28914615
15.82259280 7.73014140 7.97016945
15.35587830 6.32385540 6.99187995
15.19669680 3.39844920 3.96173490
15.19699260 4.94397840 3.08077845
14.86272540 4.91851760 4.82294910
17.84373060 2.93486480 5.76447645
17.79844230 3.85427780 2.30599605
20.28958020 8.94896800 8.12245770
20.57999460 9.51605860 5.76261405
18.53320170 12.93869200 9.07285200
18.86760360 10.63851420 9.89801370
16.95083790 12.20351940 6.24899655
18.95646690 13.59451020 6.40298145
18.28617030 11.06650560 4.03885185
19.72692240 11.90332540 4.12611420
21.58367940 11.34945200 9.78764535
21.45069750 12.87589040 9.11295570
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2383
Maximum index for augmentation-charges 4253 (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 : 306
total energy-change (2. order) : 0.1616768E+04 (-0.4227533E+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 = 14262.17366643
-Hartree energ DENC = -19780.72823182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60719573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02186573
eigenvalues EBANDS = -934.11257604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.76814074 eV
energy without entropy = 1616.79000647 energy(sigma->0) = 1616.77542932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320526E+04 (-0.1243350E+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 = 14262.17366643
-Hartree energ DENC = -19780.72823182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60719573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05104698
eigenvalues EBANDS = -2254.71151420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.24211529 eV
energy without entropy = 296.19106831 energy(sigma->0) = 296.22509963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6543038E+03 (-0.6507444E+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 = 14262.17366643
-Hartree energ DENC = -19780.72823182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60719573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01617549
eigenvalues EBANDS = -2908.98046229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06170429 eV
energy without entropy = -358.07787977 energy(sigma->0) = -358.06709612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7546344E+02 (-0.7516046E+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 = 14262.17366643
-Hartree energ DENC = -19780.72823182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60719573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03014556
eigenvalues EBANDS = -2984.45786817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52514009 eV
energy without entropy = -433.55528565 energy(sigma->0) = -433.53518861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711609E+01 (-0.1708734E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2949596 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -19780.72823182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60719573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032275
eigenvalues EBANDS = -2986.16965467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23674941 eV
energy without entropy = -435.26707216 energy(sigma->0) = -435.24685699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608620E+02 (-0.1504793E+02)
number of electron 183.9999970 magnetization
augmentation part 6.3967881 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20207.76068535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95818592
PAW double counting = 10126.61731949 -9981.13569926
entropy T*S EENTRO = 0.04154416
eigenvalues EBANDS = -2533.28658857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15055160 eV
energy without entropy = -389.19209575 energy(sigma->0) = -389.16439965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3530254E+01 (-0.1237896E+01)
number of electron 183.9999970 magnetization
augmentation part 6.1032727 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20347.90134402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17912288
PAW double counting = 15031.24283073 -14886.48041516
entropy T*S EENTRO = 0.04199828
eigenvalues EBANDS = -2397.11786198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62029726 eV
energy without entropy = -385.66229553 energy(sigma->0) = -385.63429668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1454295E+01 (-0.2386599E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1982910 magnetization
Broyden mixing:
rms(total) = 0.43250E+00 rms(broyden)= 0.43242E+00
rms(prec ) = 0.45197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2548 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20419.11996482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20082917
PAW double counting = 17257.47667426 -17112.92641343
entropy T*S EENTRO = 0.02957198
eigenvalues EBANDS = -2328.24207104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16600186 eV
energy without entropy = -384.19557384 energy(sigma->0) = -384.17585918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5547701E+00 (-0.1310428E+00)
number of electron 183.9999971 magnetization
augmentation part 6.1712416 magnetization
Broyden mixing:
rms(total) = 0.10837E+00 rms(broyden)= 0.10823E+00
rms(prec ) = 0.12723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
2.3054 1.0689 0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20497.98532110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33363583
PAW double counting = 18905.31816717 -18761.06444295
entropy T*S EENTRO = 0.01254215
eigenvalues EBANDS = -2252.64118490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61123178 eV
energy without entropy = -383.62377394 energy(sigma->0) = -383.61541250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6326157E-01 (-0.1160097E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1577420 magnetization
Broyden mixing:
rms(total) = 0.78160E-01 rms(broyden)= 0.78132E-01
rms(prec ) = 0.94432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
2.2149 1.4573 1.0910 1.0910 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20516.94644299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92457788
PAW double counting = 19010.25490380 -18865.97437552
entropy T*S EENTRO = 0.01976242
eigenvalues EBANDS = -2234.24176783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54797021 eV
energy without entropy = -383.56773264 energy(sigma->0) = -383.55455769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3867488E-01 (-0.7407220E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1591616 magnetization
Broyden mixing:
rms(total) = 0.54284E-01 rms(broyden)= 0.54191E-01
rms(prec ) = 0.69295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
2.1355 1.7256 1.1751 1.1751 0.8977 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20534.15705786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22513922
PAW double counting = 18987.92405462 -18843.55688546
entropy T*S EENTRO = 0.04201804
eigenvalues EBANDS = -2217.40193592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50929533 eV
energy without entropy = -383.55131338 energy(sigma->0) = -383.52330135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1070832E-01 (-0.8920938E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1549431 magnetization
Broyden mixing:
rms(total) = 0.77627E-01 rms(broyden)= 0.77409E-01
rms(prec ) = 0.89110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.0285 2.0285 1.0466 1.0466 0.9939 0.9939 0.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20546.67116927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48316247
PAW double counting = 18987.15670481 -18842.76221690
entropy T*S EENTRO = 0.03851356
eigenvalues EBANDS = -2205.15895372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49858702 eV
energy without entropy = -383.53710058 energy(sigma->0) = -383.51142487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8414952E-02 (-0.8351694E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1529912 magnetization
Broyden mixing:
rms(total) = 0.35752E-01 rms(broyden)= 0.35422E-01
rms(prec ) = 0.47432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
2.2177 2.2177 1.1808 1.1808 0.9197 0.8941 0.8941 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20552.62265949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60072708
PAW double counting = 18987.71204062 -18843.30678918
entropy T*S EENTRO = 0.04088717
eigenvalues EBANDS = -2199.32975030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49017207 eV
energy without entropy = -383.53105924 energy(sigma->0) = -383.50380112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5931000E-03 (-0.2452987E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1524570 magnetization
Broyden mixing:
rms(total) = 0.46400E-01 rms(broyden)= 0.46246E-01
rms(prec ) = 0.55345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
2.6775 2.6775 1.0501 1.0501 1.0783 1.0783 0.7696 0.7696 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20562.99659837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75596614
PAW double counting = 18977.07268835 -18832.63972450
entropy T*S EENTRO = 0.03843002
eigenvalues EBANDS = -2189.13689884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49076517 eV
energy without entropy = -383.52919519 energy(sigma->0) = -383.50357517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7455608E-03 (-0.1916734E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1511681 magnetization
Broyden mixing:
rms(total) = 0.28304E-01 rms(broyden)= 0.28178E-01
rms(prec ) = 0.34113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.9585 2.6265 1.1142 1.1142 1.0597 1.0597 0.9390 0.8186 0.3905 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20574.80242872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93614937
PAW double counting = 18955.21212593 -18810.75205973
entropy T*S EENTRO = 0.03902151
eigenvalues EBANDS = -2177.53819998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49001961 eV
energy without entropy = -383.52904111 energy(sigma->0) = -383.50302677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5193394E-02 (-0.1280949E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1498655 magnetization
Broyden mixing:
rms(total) = 0.15785E-01 rms(broyden)= 0.15724E-01
rms(prec ) = 0.21254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
3.4623 2.4908 1.2149 1.2149 1.0734 1.0734 0.9681 0.9681 0.8209 0.3858
0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20580.07362405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00243717
PAW double counting = 18948.26498636 -18803.80108682
entropy T*S EENTRO = 0.03874993
eigenvalues EBANDS = -2172.34204760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49521300 eV
energy without entropy = -383.53396292 energy(sigma->0) = -383.50812964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1115132E-01 (-0.2590198E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1495922 magnetization
Broyden mixing:
rms(total) = 0.87480E-02 rms(broyden)= 0.87243E-02
rms(prec ) = 0.12782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
3.9207 2.4320 1.6483 1.2386 1.2386 1.1979 1.1979 0.9461 0.9461 0.7650
0.3793 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20587.22606518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06940711
PAW double counting = 18937.53651300 -18793.06697734
entropy T*S EENTRO = 0.03899144
eigenvalues EBANDS = -2165.27360537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50636432 eV
energy without entropy = -383.54535576 energy(sigma->0) = -383.51936146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1494092E-01 (-0.2824067E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1494023 magnetization
Broyden mixing:
rms(total) = 0.16072E-01 rms(broyden)= 0.16044E-01
rms(prec ) = 0.18584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
5.0810 2.5108 2.3410 1.0998 1.0998 1.1526 1.1526 0.9966 0.9966 0.9013
0.7622 0.3821 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20593.68514952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10250822
PAW double counting = 18930.37538313 -18785.90435898
entropy T*S EENTRO = 0.03851010
eigenvalues EBANDS = -2158.86357021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52130523 eV
energy without entropy = -383.55981533 energy(sigma->0) = -383.53414193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.6744175E-02 (-0.1690109E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1493263 magnetization
Broyden mixing:
rms(total) = 0.63172E-02 rms(broyden)= 0.61803E-02
rms(prec ) = 0.74356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
5.7283 2.6799 2.4005 1.2315 1.2315 1.0891 1.1068 1.1068 0.9854 0.9854
0.7431 0.7431 0.3824 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20597.16508456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11854094
PAW double counting = 18924.54758062 -18780.07474218
entropy T*S EENTRO = 0.03954231
eigenvalues EBANDS = -2155.40925855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52804941 eV
energy without entropy = -383.56759171 energy(sigma->0) = -383.54123018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5607305E-02 (-0.5547614E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1491214 magnetization
Broyden mixing:
rms(total) = 0.78685E-02 rms(broyden)= 0.78579E-02
rms(prec ) = 0.88454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
5.9826 2.8146 2.4754 1.2600 1.2600 1.0632 1.0632 1.2057 1.0131 1.0131
0.8878 0.8878 0.7391 0.3820 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20598.45609772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11818917
PAW double counting = 18926.87590686 -18782.40304320
entropy T*S EENTRO = 0.03968347
eigenvalues EBANDS = -2154.12366731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53365671 eV
energy without entropy = -383.57334018 energy(sigma->0) = -383.54688454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5149140E-02 (-0.4984907E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1492182 magnetization
Broyden mixing:
rms(total) = 0.20449E-02 rms(broyden)= 0.20038E-02
rms(prec ) = 0.26417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
6.8551 3.2928 2.4617 1.7786 1.1246 1.1246 1.2783 1.2783 0.9593 0.9593
0.9298 0.9298 0.8221 0.8221 0.3820 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.05744832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11046063
PAW double counting = 18932.54129880 -18788.06860560
entropy T*S EENTRO = 0.03929272
eigenvalues EBANDS = -2153.51917610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53880585 eV
energy without entropy = -383.57809857 energy(sigma->0) = -383.55190343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4425838E-02 (-0.2936097E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1491267 magnetization
Broyden mixing:
rms(total) = 0.26999E-02 rms(broyden)= 0.26905E-02
rms(prec ) = 0.30187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
7.2433 3.5682 2.2798 2.2798 1.2514 1.2514 1.1344 1.1344 0.9440 0.9440
0.9547 0.9547 0.8676 0.8034 0.8034 0.3820 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.67800464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10402938
PAW double counting = 18936.29446629 -18791.82113028
entropy T*S EENTRO = 0.03917528
eigenvalues EBANDS = -2152.89713975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54323169 eV
energy without entropy = -383.58240697 energy(sigma->0) = -383.55629012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1100195E-02 (-0.3262225E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1490855 magnetization
Broyden mixing:
rms(total) = 0.19546E-02 rms(broyden)= 0.19545E-02
rms(prec ) = 0.22088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
7.7999 3.9052 2.4403 2.4403 1.4152 1.4152 1.0852 1.0852 1.0978 1.0978
0.9903 0.9903 0.9196 0.8296 0.8296 0.7613 0.3006 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.78801199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10158923
PAW double counting = 18935.73836568 -18791.26463254
entropy T*S EENTRO = 0.03921831
eigenvalues EBANDS = -2152.78623260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54433189 eV
energy without entropy = -383.58355020 energy(sigma->0) = -383.55740466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1251059E-02 (-0.9276958E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1490126 magnetization
Broyden mixing:
rms(total) = 0.94264E-03 rms(broyden)= 0.93310E-03
rms(prec ) = 0.10545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
7.8393 4.1712 2.4016 2.4016 1.4025 1.4025 1.0566 1.0566 1.2136 1.2136
1.1149 0.9427 0.9427 0.8889 0.8889 0.7677 0.7677 0.3820 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.86547213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09939641
PAW double counting = 18935.05872533 -18790.58468980
entropy T*S EENTRO = 0.03932092
eigenvalues EBANDS = -2152.70823570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54558294 eV
energy without entropy = -383.58490386 energy(sigma->0) = -383.55868992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3877568E-03 (-0.1009927E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1489922 magnetization
Broyden mixing:
rms(total) = 0.67816E-03 rms(broyden)= 0.67775E-03
rms(prec ) = 0.77456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
8.2859 4.7148 2.5978 2.5978 1.7067 1.7067 1.0688 1.0688 1.2832 1.1131
1.1131 1.0006 1.0006 0.8952 0.8952 0.8380 0.8380 0.7607 0.3820 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.87553751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09895806
PAW double counting = 18934.78063379 -18790.30689021
entropy T*S EENTRO = 0.03927328
eigenvalues EBANDS = -2152.69778014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54597070 eV
energy without entropy = -383.58524398 energy(sigma->0) = -383.55906179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4244933E-03 (-0.2685889E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1490094 magnetization
Broyden mixing:
rms(total) = 0.48954E-03 rms(broyden)= 0.48836E-03
rms(prec ) = 0.55962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
8.4030 4.9993 2.5928 2.5928 1.8215 1.8215 1.0692 1.0692 1.2815 1.1172
1.1172 1.0383 1.0383 0.8879 0.8879 0.8290 0.8290 0.8710 0.7774 0.3820
0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.88482326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09823487
PAW double counting = 18934.09008150 -18789.61637167
entropy T*S EENTRO = 0.03925825
eigenvalues EBANDS = -2152.68814692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54639519 eV
energy without entropy = -383.58565344 energy(sigma->0) = -383.55948128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9540836E-04 (-0.2838135E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1490062 magnetization
Broyden mixing:
rms(total) = 0.22145E-03 rms(broyden)= 0.22021E-03
rms(prec ) = 0.27143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
8.5176 5.2445 2.6924 2.6924 1.9396 1.9396 1.0870 1.0870 1.2068 1.2068
1.1751 1.1751 1.0681 1.0681 0.9184 0.9184 0.8445 0.8445 0.7979 0.7979
0.3820 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.89473997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09845230
PAW double counting = 18934.16240908 -18789.68874880
entropy T*S EENTRO = 0.03928085
eigenvalues EBANDS = -2152.67851608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54649060 eV
energy without entropy = -383.58577145 energy(sigma->0) = -383.55958422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1003974E-03 (-0.3474643E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1490020 magnetization
Broyden mixing:
rms(total) = 0.15896E-03 rms(broyden)= 0.15793E-03
rms(prec ) = 0.19318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
8.6948 5.5256 3.1081 2.4653 1.8988 1.6677 1.6677 1.0709 1.0709 1.1541
1.1541 1.1675 1.1675 0.9965 0.9965 0.9011 0.9011 0.9881 0.8353 0.8353
0.7772 0.3006 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.89572343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09826981
PAW double counting = 18933.99476344 -18789.52112762
entropy T*S EENTRO = 0.03928739
eigenvalues EBANDS = -2152.67743263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54659100 eV
energy without entropy = -383.58587840 energy(sigma->0) = -383.55968680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4062988E-04 (-0.1197184E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1489997 magnetization
Broyden mixing:
rms(total) = 0.24022E-03 rms(broyden)= 0.23994E-03
rms(prec ) = 0.27095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7386
8.7261 5.5868 3.1658 2.4712 2.0008 2.0008 1.8875 1.0930 1.0930 1.2155
1.2155 1.1651 1.1651 0.3006 0.3820 1.0826 1.0826 0.9073 0.9073 1.0076
0.8305 0.8305 0.7784 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.89943975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09835196
PAW double counting = 18934.01440762 -18789.54075302
entropy T*S EENTRO = 0.03929163
eigenvalues EBANDS = -2152.67386209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54663163 eV
energy without entropy = -383.58592326 energy(sigma->0) = -383.55972884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3551456E-04 (-0.8937989E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1490003 magnetization
Broyden mixing:
rms(total) = 0.92048E-04 rms(broyden)= 0.91667E-04
rms(prec ) = 0.10799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7999
8.8902 6.2429 4.0129 2.6015 2.6015 1.6223 1.6223 1.5091 1.0889 1.0889
1.2980 1.2980 1.1937 1.1937 0.3006 0.3820 0.9003 0.9003 1.0206 1.0206
0.8321 0.8321 0.9289 0.8402 0.7746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.90208227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09840246
PAW double counting = 18934.12065221 -18789.64699090
entropy T*S EENTRO = 0.03928188
eigenvalues EBANDS = -2152.67130255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54666714 eV
energy without entropy = -383.58594903 energy(sigma->0) = -383.55976111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1953179E-04 (-0.1191628E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1490064 magnetization
Broyden mixing:
rms(total) = 0.14899E-03 rms(broyden)= 0.14830E-03
rms(prec ) = 0.16000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
8.8861 6.2464 4.0121 2.5768 2.5768 1.7354 1.7354 1.2707 1.2707 1.0884
1.0884 1.3696 1.1754 1.1754 1.0213 1.0213 0.8943 0.8943 0.9587 0.8188
0.8188 0.8092 0.7770 0.3820 0.3006 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.90206171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09836573
PAW double counting = 18934.14258151 -18789.66893859
entropy T*S EENTRO = 0.03927046
eigenvalues EBANDS = -2152.67127609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54668668 eV
energy without entropy = -383.58595713 energy(sigma->0) = -383.55977683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1143912E-05 (-0.2064722E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1490064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.17366643
-Hartree energ DENC = -20599.90179944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09836215
PAW double counting = 18934.12420518 -18789.65055602
entropy T*S EENTRO = 0.03927206
eigenvalues EBANDS = -2152.67154378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54668782 eV
energy without entropy = -383.58595988 energy(sigma->0) = -383.55977851
--------------------------------------------------------------------------------------------------------
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 -57.6018 2 -57.5215 3 -57.9179 4 -57.7032 5 -57.6325
6 -58.0379 7 -93.1649 8 -93.4775 9 -93.2746 10 -92.9875
11 -92.9440 12 -93.2446 13 -93.6029 14 -93.2778 15 -93.0173
16 -93.1465 17 -79.4690 18 -79.9019 19 -80.4079 20 -80.1702
21 -79.5629 22 -79.9152 23 -80.5183 24 -80.2942 25 -72.1491
26 -72.3356 27 -72.4755 28 -72.1358 29 -72.6374 30 -72.3764
31 -41.7024 32 -41.6223 33 -43.5220 34 -41.3310 35 -41.2782
36 -41.3661 37 -41.7147 38 -41.7299 39 -41.6815 40 -44.7603
41 -44.5889 42 -40.0314 43 -39.9350 44 -39.9940 45 -39.9850
46 -39.9002 47 -39.9784 48 -43.0471 49 -43.0683 50 -43.1694
51 -43.1904 52 -41.8282 53 -41.7328 54 -43.6425 55 -41.4559
56 -41.3967 57 -41.4706 58 -41.8201 59 -41.8718 60 -41.8043
61 -44.8312 62 -44.7344 63 -40.0563 64 -40.0025 65 -40.0938
66 -40.0735 67 -40.0806 68 -40.1286 69 -43.3525 70 -43.3127
71 -43.0983 72 -43.1177
E-fermi : -5.3241 XC(G=0): -1.0455 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0797 2.00000
2 -24.9219 2.00000
3 -24.5139 2.00000
4 -24.4168 2.00000
5 -24.2577 2.00000
6 -24.1965 2.00000
7 -23.7310 2.00000
8 -23.6714 2.00000
9 -20.8284 2.00000
10 -20.6616 2.00000
11 -20.5309 2.00000
12 -20.4773 2.00000
13 -19.7841 2.00000
14 -19.7100 2.00000
15 -17.3292 2.00000
16 -17.2142 2.00000
17 -16.8332 2.00000
18 -16.7322 2.00000
19 -16.4356 2.00000
20 -16.3450 2.00000
21 -13.7433 2.00000
22 -13.7272 2.00000
23 -13.4630 2.00000
24 -13.3323 2.00000
25 -13.0063 2.00000
26 -12.9546 2.00000
27 -12.5477 2.00000
28 -12.4164 2.00000
29 -12.4054 2.00000
30 -12.3200 2.00000
31 -11.8230 2.00000
32 -11.7461 2.00000
33 -11.7262 2.00000
34 -11.5906 2.00000
35 -11.5157 2.00000
36 -11.4645 2.00000
37 -10.7182 2.00000
38 -10.6204 2.00000
39 -10.3200 2.00000
40 -10.2168 2.00000
41 -10.0352 2.00000
42 -9.9785 2.00000
43 -9.8846 2.00000
44 -9.8004 2.00000
45 -9.7935 2.00000
46 -9.7686 2.00000
47 -9.7006 2.00000
48 -9.6166 2.00000
49 -9.5612 2.00000
50 -9.4982 2.00000
51 -9.3666 2.00000
52 -9.3253 2.00000
53 -9.2872 2.00000
54 -9.1716 2.00000
55 -9.1645 2.00000
56 -9.1008 2.00000
57 -8.8419 2.00000
58 -8.7994 2.00000
59 -8.7453 2.00000
60 -8.7082 2.00000
61 -8.6318 2.00000
62 -8.4782 2.00000
63 -8.3100 2.00000
64 -8.2479 2.00000
65 -8.2150 2.00000
66 -8.1382 2.00000
67 -8.0259 2.00000
68 -8.0220 2.00000
69 -7.8609 2.00000
70 -7.7861 2.00000
71 -7.7319 2.00000
72 -7.5488 2.00000
73 -7.4850 2.00000
74 -7.3987 2.00000
75 -7.3186 2.00000
76 -7.2403 2.00000
77 -7.1999 2.00000
78 -7.1198 2.00000
79 -7.0888 2.00000
80 -7.0049 2.00000
81 -6.8791 2.00000
82 -6.8440 2.00000
83 -6.7171 2.00000
84 -6.6718 2.00000
85 -6.2513 2.00000
86 -6.2403 2.00000
87 -6.0476 2.00000
88 -6.0231 2.00001
89 -5.8116 2.00305
90 -5.5507 2.06796
91 -5.5062 2.02633
92 -5.4594 1.90265
93 -0.9361 -0.00000
94 -0.7465 -0.00000
95 -0.5308 -0.00000
96 -0.4580 -0.00000
97 -0.2936 -0.00000
98 -0.2696 -0.00000
99 -0.1173 -0.00000
100 -0.0633 -0.00000
101 0.0296 0.00000
102 0.1942 0.00000
103 0.2232 0.00000
104 0.2437 0.00000
105 0.2927 0.00000
106 0.3476 0.00000
107 0.3916 0.00000
108 0.4314 0.00000
109 0.4640 0.00000
110 0.4736 0.00000
111 0.5225 0.00000
112 0.5848 0.00000
113 0.6005 0.00000
114 0.6585 0.00000
115 0.7065 0.00000
116 0.7148 0.00000
117 0.7419 0.00000
118 0.7708 0.00000
119 0.8019 0.00000
120 0.8237 0.00000
121 0.8485 0.00000
122 0.8717 0.00000
123 0.9179 0.00000
124 0.9222 0.00000
125 0.9912 0.00000
126 1.0152 0.00000
127 1.0622 0.00000
128 1.0657 0.00000
129 1.0888 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
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.077 1.330 -0.013 0.156 0.085 -0.001 0.017 0.010
0.019 -0.013 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 2997.57615 5397.60347 5866.98157 960.51217 1028.99845 -825.44213
Hartree 5089.24860 7419.38152 8091.26379 727.81470 866.52855 -786.34080
E(xc) -724.01735 -723.57472 -724.03062 0.72249 0.40652 0.00808
Local -10067.92727-14779.29857-15962.44511 -1645.90550 -1882.50246 1624.26120
n-local -63.56690 -63.54938 -66.44134 0.20909 0.48937 1.13758
augment 10.08946 9.30945 11.92546 -2.12537 -0.59521 -0.49631
Kinetic 2734.14586 2716.24349 2758.74973 -41.09895 -13.06853 -13.07343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6886954 -11.1219822 -11.2337786 0.1286447 0.2566861 0.0541881
in kB -2.0808181 -1.9799320 -1.9998339 0.0229013 0.0456952 0.0096466
external PRESSURE = -2.0201947 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
-----------------------------------------------------------------------------------------------
0.820E+02 -.149E+02 0.117E+03 -.807E+02 0.148E+02 -.113E+03 -.133E+01 0.189E+00 -.340E+01 0.352E-03 0.815E-04 -.138E-04
-.322E+02 0.124E+03 -.749E+02 0.305E+02 -.122E+03 0.741E+02 0.175E+01 -.246E+01 0.785E+00 0.419E-03 0.378E-04 0.112E-03
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0.984E+02 0.326E+02 -.637E+02 -.954E+02 -.327E+02 0.629E+02 -.307E+01 0.137E+00 0.814E+00 0.170E-03 0.839E-04 0.752E-04
0.121E+03 0.837E+02 0.696E+02 -.119E+03 -.834E+02 -.687E+02 -.293E+01 -.226E+00 -.836E+00 0.147E-03 0.107E-03 0.815E-04
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0.103E+03 -.186E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.251E+02 0.154E+01 -.286E+02 0.522E-03 0.124E-03 0.148E-03
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0.687E+02 -.228E+03 0.238E+03 -.104E+03 0.240E+03 -.244E+03 0.355E+02 -.120E+02 0.688E+01 0.378E-03 -.205E-03 0.766E-04
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0.389E+02 0.563E+02 -.502E+01 -.410E+02 -.585E+02 0.565E+01 0.205E+01 0.225E+01 -.631E+00 0.891E-05 -.108E-03 -.536E-04
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0.328E+02 -.778E+02 -.370E+02 -.329E+02 0.845E+02 0.396E+02 0.668E-01 -.673E+01 -.261E+01 -.483E-04 0.459E-03 0.147E-03
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0.211E+02 -.355E+02 0.665E+02 -.238E+02 0.386E+02 -.698E+02 0.273E+01 -.306E+01 0.328E+01 0.740E-05 0.304E-04 0.218E-04
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-.302E+02 0.100E+03 -.195E+02 0.300E+02 -.108E+03 0.174E+02 0.249E+00 0.782E+01 0.201E+01 -.421E-05 -.545E-05 0.127E-04
0.449E+02 -.227E+02 0.287E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.323E+01 0.321E+01 0.387E-04 0.311E-04 0.585E-05
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.200E+00 -.209E+01 -.497E+01 0.382E-04 0.276E-04 0.356E-04
0.480E+02 0.586E+02 -.201E+02 -.505E+02 -.633E+02 0.203E+02 0.248E+01 0.474E+01 -.226E+00 0.359E-04 0.795E-05 0.264E-04
0.378E+02 0.742E+02 0.153E+02 -.392E+02 -.794E+02 -.156E+02 0.141E+01 0.518E+01 0.339E+00 0.427E-04 0.369E-04 0.180E-04
0.370E+02 -.888E+01 0.669E+02 -.384E+02 0.112E+02 -.714E+02 0.142E+01 -.233E+01 0.459E+01 0.304E-04 0.294E-04 0.141E-04
0.593E+02 0.111E+01 -.250E+02 -.624E+02 0.110E+01 0.289E+02 0.305E+01 -.222E+01 -.386E+01 0.457E-04 0.238E-04 0.135E-04
-.210E+02 0.126E+03 -.138E+02 0.218E+02 -.134E+03 0.137E+02 -.784E+00 0.826E+01 0.944E-01 0.296E-05 0.593E-04 0.370E-04
0.167E+02 0.292E+02 0.111E+03 -.199E+02 -.300E+02 -.118E+03 0.317E+01 0.802E+00 0.765E+01 -.227E-04 0.145E-04 -.295E-04
-.553E+02 0.218E+02 -.396E+02 0.567E+02 -.230E+02 0.421E+02 -.136E+01 0.126E+01 -.249E+01 -.254E-04 0.125E-03 -.317E-05
-.680E+02 0.237E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.197E+01 0.192E-01 0.237E+01 -.472E-04 0.750E-04 0.829E-04
0.119E+02 -.502E+02 -.261E+02 -.136E+02 0.528E+02 0.264E+02 0.169E+01 -.256E+01 -.265E+00 0.128E-03 -.105E-03 -.355E-04
0.276E+01 0.150E+02 -.515E+02 -.382E+01 -.172E+02 0.534E+02 0.104E+01 0.221E+01 -.195E+01 0.992E-04 0.961E-04 -.928E-04
0.264E+02 -.304E+02 0.111E+01 -.293E+02 0.304E+02 -.872E+00 0.298E+01 0.199E-01 -.243E+00 0.969E-04 -.245E-04 0.355E-04
-.226E+02 -.633E+02 0.671E+00 0.236E+02 0.662E+02 -.140E+00 -.102E+01 -.285E+01 -.542E+00 0.112E-04 -.117E-03 0.578E-04
0.211E+02 0.341E+02 0.655E+02 -.247E+02 -.395E+02 -.688E+02 0.357E+01 0.537E+01 0.328E+01 0.865E-05 0.324E-04 0.664E-04
-.882E+02 -.241E+02 0.532E+02 0.948E+02 0.247E+02 -.558E+02 -.665E+01 -.601E+00 0.264E+01 -.472E-04 -.932E-05 0.870E-04
-.773E+02 0.422E+02 -.376E+02 0.818E+02 -.475E+02 0.396E+02 -.449E+01 0.524E+01 -.198E+01 -.347E-03 0.320E-03 -.164E-03
-.664E+02 -.724E+02 0.139E+02 0.700E+02 0.780E+02 -.167E+02 -.356E+01 -.558E+01 0.280E+01 -.291E-03 -.379E-03 0.146E-03
-----------------------------------------------------------------------------------------------
-.431E+02 0.221E+02 0.929E+02 0.128E-12 0.128E-12 0.369E-12 0.431E+02 -.221E+02 -.929E+02 0.698E-02 0.303E-02 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47767 11.19684 6.32451 0.005066 0.002253 -0.013165
10.85590 9.01776 8.52149 -0.004537 -0.007989 -0.000534
13.60768 10.88858 6.16736 -0.009562 -0.000118 -0.002091
17.78122 6.45583 4.65352 -0.004773 0.000651 -0.000291
15.85966 7.30203 6.95717 -0.006985 0.001834 -0.008884
15.47540 4.46116 4.03139 -0.004321 -0.006848 0.002394
9.90498 10.53607 7.99016 0.000300 -0.006195 -0.007883
12.13418 12.04050 6.26045 -0.018372 -0.010832 0.002494
6.74671 10.20922 8.32981 0.010169 -0.009170 -0.001461
5.07910 8.54972 10.18015 0.003910 0.013517 -0.002820
6.62787 7.23509 7.84135 -0.005706 0.009796 -0.004671
17.63721 7.12670 6.40823 0.007396 0.003323 -0.005328
17.30227 4.67406 4.38514 -0.001110 0.003832 -0.000226
19.62950 9.52383 6.91366 -0.005101 0.010750 -0.014861
19.35556 11.69758 8.97535 0.165351 0.050122 0.020555
18.44564 12.21784 6.13273 -0.085951 0.016972 0.163164
10.00445 11.74160 9.11874 0.016601 0.021727 0.005294
8.31778 10.09930 7.87020 -0.010104 -0.001117 -0.000660
12.18439 12.92532 7.68825 0.012371 0.011411 0.015587
12.14403 13.06359 4.94708 0.031552 0.006830 -0.005602
18.49576 6.14510 7.42895 -0.003931 0.026894 0.004810
18.31711 8.62801 6.48328 -0.000442 -0.003376 0.002014
17.76255 3.90148 5.79865 0.002650 0.009791 0.001326
18.19338 3.93335 3.18710 0.011402 0.000580 0.018029
6.15971 8.63452 8.80189 -0.000033 0.010929 -0.002293
6.66374 7.48698 6.13822 0.018317 0.002760 0.004944
3.65384 9.51677 10.07307 0.012147 0.012755 0.017370
19.16411 11.14540 7.31934 -0.014106 -0.005198 -0.048974
18.77967 11.82975 4.49243 0.099352 -0.000733 -0.102767
20.94398 12.09519 9.52281 -0.126540 -0.046667 -0.002007
10.46484 10.38827 5.57356 -0.000793 0.002314 0.004872
9.72857 11.93944 5.99448 0.003722 -0.009601 0.002431
10.71755 12.38543 8.92273 -0.016357 -0.019167 0.001801
10.75629 8.19745 7.79425 0.000135 -0.000515 0.003985
10.47640 8.65646 9.48934 0.001058 -0.000914 -0.000255
11.92713 9.23797 8.64540 -0.000522 0.001509 -0.000882
14.56095 11.44089 6.15620 0.012177 0.008875 0.001867
13.56634 10.27618 5.25354 0.002066 -0.006900 -0.009976
13.63633 10.20491 7.02884 -0.004071 0.002687 0.002135
12.93915 13.51569 7.84185 -0.015275 -0.006345 -0.004043
12.99455 13.23348 4.51203 -0.029544 -0.005146 0.009260
6.57609 11.12308 9.49984 -0.003753 -0.001298 -0.002636
5.98356 10.74174 7.16356 -0.004645 -0.000306 -0.001981
4.69327 7.11574 10.30256 -0.001820 -0.005759 0.005873
5.77113 9.03694 11.40820 0.001069 0.001730 -0.000298
8.00585 6.80141 8.21496 -0.001781 -0.001966 -0.005967
5.63388 6.16698 8.14670 0.000923 -0.002104 -0.003526
7.45835 7.96384 5.71812 -0.015689 -0.004069 0.003162
5.80949 7.69754 5.62773 -0.004998 0.008074 -0.007297
3.64857 10.46942 10.42822 0.003339 -0.011218 -0.006464
2.97442 9.39690 9.32637 -0.006662 0.000772 -0.005112
17.19847 7.09102 3.96421 0.002904 -0.000913 0.001320
18.84099 6.55802 4.35962 0.002140 0.001301 -0.000019
18.45023 5.20302 7.16590 0.000099 -0.021504 -0.007137
15.28529 7.96202 6.28915 0.003771 0.001551 0.002118
15.82259 7.73014 7.97017 -0.001506 0.003975 0.006393
15.35588 6.32386 6.99188 -0.002207 0.000636 -0.003793
15.19670 3.39845 3.96173 0.004552 0.003058 0.003544
15.19699 4.94398 3.08078 -0.001167 -0.003084 0.006442
14.86273 4.91852 4.82295 0.001607 -0.004230 0.001082
17.84373 2.93486 5.76448 0.008724 -0.007498 -0.001986
17.79844 3.85428 2.30600 -0.007458 0.000280 -0.020576
20.28958 8.94897 8.12246 0.008152 -0.006798 0.009414
20.57999 9.51606 5.76261 -0.001657 -0.000059 0.001932
18.53320 12.93869 9.07285 -0.020867 0.023604 -0.000798
18.86760 10.63851 9.89801 -0.019236 -0.040484 0.024880
16.95084 12.20352 6.24900 0.050848 0.002796 -0.005390
18.95647 13.59451 6.40298 0.003060 -0.003738 -0.011177
18.28617 11.06651 4.03885 -0.052261 -0.041842 -0.031744
19.72692 11.90333 4.12611 -0.020398 0.001082 0.013857
21.58368 11.34945 9.78765 0.005446 0.009634 -0.005617
21.45070 12.87589 9.11296 0.021865 0.013101 -0.003154
-----------------------------------------------------------------------------------
total drift: 0.001259 0.030050 0.000476
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5466878205 eV
energy without entropy= -383.5859598766 energy(sigma->0) = -383.55977851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.947
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.237 1.897
16 0.679 0.980 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.962 2.238 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 316.133
User time (sec): 311.203
System time (sec): 4.930
Elapsed time (sec): 316.371
Maximum memory used (kb): 2860640.
Average memory used (kb): N/A
Minor page faults: 247167
Major page faults: 0
Voluntary context switches: 4599