iterations/neb0_image02_iter19_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 01:38:11
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.613 0.616 0.408- 68 1.49 67 1.50 29 1.71 28 1.76
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 49 1.02 48 1.02 11 1.72
27 0.124 0.471 0.672- 51 1.02 50 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 15 1.75 16 1.76
29 0.624 0.596 0.299- 69 1.02 70 1.02 16 1.71
30 0.696 0.610 0.635- 72 1.01 71 1.01 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.195 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.01
72 0.713 0.649 0.607- 30 1.01
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)
0.351087340 0.555075160 0.421947820
0.363690590 0.446078430 0.568368780
0.455416970 0.539625710 0.411444000
0.590859610 0.327616880 0.309984110
0.526828660 0.369878200 0.463590570
0.514029410 0.227851040 0.268428850
0.332028220 0.522037500 0.532989680
0.406319390 0.597224020 0.417721620
0.226784690 0.505655680 0.555587290
0.171142250 0.422675870 0.678930760
0.222773650 0.356946650 0.522996400
0.586075620 0.361089430 0.426990100
0.574913750 0.238546770 0.292023300
0.652457210 0.480980670 0.460683830
0.643263730 0.589691760 0.598014700
0.613054210 0.615701090 0.408408330
0.335332650 0.582262030 0.608244420
0.279092570 0.500006790 0.524979380
0.407929250 0.641635810 0.512791930
0.406639090 0.648152180 0.329978640
0.614700900 0.311989410 0.495030650
0.608741280 0.436094390 0.431991620
0.590150020 0.199860880 0.386296720
0.604673960 0.201671590 0.212091240
0.207160200 0.426940720 0.587031810
0.223976430 0.369239500 0.409358960
0.123596840 0.470962390 0.671802390
0.636973300 0.562073930 0.487735770
0.624077430 0.596407420 0.299260100
0.696370880 0.609663170 0.634536220
0.350659840 0.514650330 0.371890510
0.326151890 0.592213960 0.399884950
0.359109740 0.614478600 0.595114800
0.360371640 0.405080680 0.519876560
0.351036410 0.428013000 0.632879460
0.399398580 0.457090290 0.576627930
0.487191710 0.567268240 0.410680030
0.453995910 0.509034450 0.350481710
0.456384510 0.505455230 0.468868380
0.433179030 0.670994070 0.523072120
0.435012580 0.656874070 0.301107700
0.221042980 0.551348980 0.633574030
0.201306790 0.532277490 0.477861960
0.158281010 0.350990700 0.687093770
0.194203530 0.447057040 0.760793670
0.268694500 0.335290270 0.547950180
0.189640330 0.303570670 0.543380650
0.250418560 0.393341350 0.381501670
0.195497130 0.380041800 0.375473530
0.123448290 0.518605840 0.695473140
0.100960690 0.465030690 0.621985170
0.571442920 0.359388820 0.264022120
0.626194550 0.332738360 0.290401350
0.613174820 0.264920830 0.477474870
0.507716480 0.402856320 0.419008120
0.525596170 0.391328030 0.531105210
0.510028470 0.320977670 0.465908490
0.504726270 0.174733320 0.263820820
0.504729930 0.252017340 0.205095480
0.493611340 0.250718710 0.321214100
0.592941160 0.151547290 0.384015950
0.591432820 0.197523390 0.153471160
0.674481860 0.452247180 0.541297250
0.684140440 0.480615150 0.383966890
0.615930700 0.651807250 0.604639420
0.627078070 0.536761470 0.659690930
0.563232170 0.614999750 0.416322990
0.630030480 0.684569660 0.426655900
0.607711810 0.558049320 0.268975420
0.655793750 0.599999750 0.274736490
0.717550570 0.572398110 0.652203450
0.713161420 0.648585780 0.607247980
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)
0.35108734 0.55507516 0.42194782
0.36369059 0.44607843 0.56836878
0.45541697 0.53962571 0.41144400
0.59085961 0.32761688 0.30998411
0.52682866 0.36987820 0.46359057
0.51402941 0.22785104 0.26842885
0.33202822 0.52203750 0.53298968
0.40631939 0.59722402 0.41772162
0.22678469 0.50565568 0.55558729
0.17114225 0.42267587 0.67893076
0.22277365 0.35694665 0.52299640
0.58607562 0.36108943 0.42699010
0.57491375 0.23854677 0.29202330
0.65245721 0.48098067 0.46068383
0.64326373 0.58969176 0.59801470
0.61305421 0.61570109 0.40840833
0.33533265 0.58226203 0.60824442
0.27909257 0.50000679 0.52497938
0.40792925 0.64163581 0.51279193
0.40663909 0.64815218 0.32997864
0.61470090 0.31198941 0.49503065
0.60874128 0.43609439 0.43199162
0.59015002 0.19986088 0.38629672
0.60467396 0.20167159 0.21209124
0.20716020 0.42694072 0.58703181
0.22397643 0.36923950 0.40935896
0.12359684 0.47096239 0.67180239
0.63697330 0.56207393 0.48773577
0.62407743 0.59640742 0.29926010
0.69637088 0.60966317 0.63453622
0.35065984 0.51465033 0.37189051
0.32615189 0.59221396 0.39988495
0.35910974 0.61447860 0.59511480
0.36037164 0.40508068 0.51987656
0.35103641 0.42801300 0.63287946
0.39939858 0.45709029 0.57662793
0.48719171 0.56726824 0.41068003
0.45399591 0.50903445 0.35048171
0.45638451 0.50545523 0.46886838
0.43317903 0.67099407 0.52307212
0.43501258 0.65687407 0.30110770
0.22104298 0.55134898 0.63357403
0.20130679 0.53227749 0.47786196
0.15828101 0.35099070 0.68709377
0.19420353 0.44705704 0.76079367
0.26869450 0.33529027 0.54795018
0.18964033 0.30357067 0.54338065
0.25041856 0.39334135 0.38150167
0.19549713 0.38004180 0.37547353
0.12344829 0.51860584 0.69547314
0.10096069 0.46503069 0.62198517
0.57144292 0.35938882 0.26402212
0.62619455 0.33273836 0.29040135
0.61317482 0.26492083 0.47747487
0.50771648 0.40285632 0.41900812
0.52559617 0.39132803 0.53110521
0.51002847 0.32097767 0.46590849
0.50472627 0.17473332 0.26382082
0.50472993 0.25201734 0.20509548
0.49361134 0.25071871 0.32121410
0.59294116 0.15154729 0.38401595
0.59143282 0.19752339 0.15347116
0.67448186 0.45224718 0.54129725
0.68414044 0.48061515 0.38396689
0.61593070 0.65180725 0.60463942
0.62707807 0.53676147 0.65969093
0.56323217 0.61499975 0.41632299
0.63003048 0.68456966 0.42665590
0.60771181 0.55804932 0.26897542
0.65579375 0.59999975 0.27473649
0.71755057 0.57239811 0.65220345
0.71316142 0.64858578 0.60724798
position of ions in cartesian coordinates (Angst):
10.53262020 11.10150320 6.32921730
10.91071770 8.92156860 8.52553170
13.66250910 10.79251420 6.17166000
17.72578830 6.55233760 4.64976165
15.80485980 7.39756400 6.95385855
15.42088230 4.55702080 4.02643275
9.96084660 10.44075000 7.99484520
12.18958170 11.94448040 6.26582430
6.80354070 10.11311360 8.33380935
5.13426750 8.45351740 10.18396140
6.68320950 7.13893300 7.84494600
17.58226860 7.22178860 6.40485150
17.24741250 4.77093540 4.38034950
19.57371630 9.61961340 6.91025745
19.29791190 11.79383520 8.97022050
18.39162630 12.31402180 6.12612495
10.05997950 11.64524060 9.12366630
8.37277710 10.00013580 7.87469070
12.23787750 12.83271620 7.69187895
12.19917270 12.96304360 4.94967960
18.44102700 6.23978820 7.42545975
18.26223840 8.72188780 6.47987430
17.70450060 3.99721760 5.79445080
18.14021880 4.03343180 3.18136860
6.21480600 8.53881440 8.80547715
6.71929290 7.38479000 6.14038440
3.70790520 9.41924780 10.07703585
19.10919900 11.24147860 7.31603655
18.72232290 11.92814840 4.48890150
20.89112640 12.19326340 9.51804330
10.51979520 10.29300660 5.57835765
9.78455670 11.84427920 5.99827425
10.77329220 12.28957200 8.92672200
10.81114920 8.10161360 7.79814840
10.53109230 8.56026000 9.49319190
11.98195740 9.14180580 8.64941895
14.61575130 11.34536480 6.16020045
13.61987730 10.18068900 5.25722565
13.69153530 10.10910460 7.03302570
12.99537090 13.41988140 7.84608180
13.05037740 13.13748140 4.51661550
6.63128940 11.02697960 9.50361045
6.03920370 10.64554980 7.16792940
4.74843030 7.01981400 10.30640655
5.82610590 8.94114080 11.41190505
8.06083500 6.70580540 8.21925270
5.68920990 6.07141340 8.15070975
7.51255680 7.86682700 5.72252505
5.86491390 7.60083600 5.63210295
3.70344870 10.37211680 10.43209710
3.02882070 9.30061380 9.32977755
17.14328760 7.18777640 3.96033180
18.78583650 6.65476720 4.35602025
18.39524460 5.29841660 7.16212305
15.23149440 8.05712640 6.28512180
15.76788510 7.82656060 7.96657815
15.30085410 6.41955340 6.98862735
15.14178810 3.49466640 3.95731230
15.14189790 5.04034680 3.07643220
14.80834020 5.01437420 4.81821150
17.78823480 3.03094580 5.76023925
17.74298460 3.95046780 2.30206740
20.23445580 9.04494360 8.11945875
20.52421320 9.61230300 5.75950335
18.47792100 13.03614500 9.06959130
18.81234210 10.73522940 9.89536395
16.89696510 12.29999500 6.24484485
18.90091440 13.69139320 6.39983850
18.23135430 11.16098640 4.03463130
19.67381250 11.99999500 4.12104735
21.52651710 11.44796220 9.78305175
21.39484260 12.97171560 9.10871970
--------------------------------------------------------------------------------------------------------
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 1508482. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8004. 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 2408
Maximum index for augmentation-charges 4249 (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) : 0.1617913E+04 (-0.4227191E+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 = 14450.66699880
-Hartree energ DENC = -19969.18414718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63789076
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02982505
eigenvalues EBANDS = -933.02806663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.91280289 eV
energy without entropy = 1617.94262794 energy(sigma->0) = 1617.92274457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321023E+04 (-0.1243753E+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 = 14450.66699880
-Hartree energ DENC = -19969.18414718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63789076
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04635380
eigenvalues EBANDS = -2254.12739032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.88965805 eV
energy without entropy = 296.84330425 energy(sigma->0) = 296.87420678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6548454E+03 (-0.6511228E+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 = 14450.66699880
-Hartree energ DENC = -19969.18414718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63789076
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01983090
eigenvalues EBANDS = -2908.94630802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.95578255 eV
energy without entropy = -357.97561345 energy(sigma->0) = -357.96239285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7552514E+02 (-0.7521145E+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 = 14450.66699880
-Hartree energ DENC = -19969.18414718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63789076
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03000437
eigenvalues EBANDS = -2984.48162635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48092741 eV
energy without entropy = -433.51093178 energy(sigma->0) = -433.49092887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1713361E+01 (-0.1710650E+01)
number of electron 183.9999977 magnetization
augmentation part 8.2936322 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -19969.18414718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63789076
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03021530
eigenvalues EBANDS = -2986.19519874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19428887 eV
energy without entropy = -435.22450417 energy(sigma->0) = -435.20436064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606811E+02 (-0.1503716E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3961143 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20395.93267023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98441354
PAW double counting = 10127.05843607 -9981.57474776
entropy T*S EENTRO = 0.03952797
eigenvalues EBANDS = -2533.60984111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12617711 eV
energy without entropy = -389.16570509 energy(sigma->0) = -389.13935311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3519564E+01 (-0.1242271E+01)
number of electron 183.9999980 magnetization
augmentation part 6.1017842 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20535.92795939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20532153
PAW double counting = 15033.68311967 -14888.91897905
entropy T*S EENTRO = 0.03983866
eigenvalues EBANDS = -2397.59665855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60661273 eV
energy without entropy = -385.64645139 energy(sigma->0) = -385.61989229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1442758E+01 (-0.2252650E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1975994 magnetization
Broyden mixing:
rms(total) = 0.42632E+00 rms(broyden)= 0.42626E+00
rms(prec ) = 0.44524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.2782 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20607.26583048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21862835
PAW double counting = 17260.23933947 -17115.68601603
entropy T*S EENTRO = 0.01879420
eigenvalues EBANDS = -2328.59747463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16385473 eV
energy without entropy = -384.18264893 energy(sigma->0) = -384.17011946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5809346E+00 (-0.7209306E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1671713 magnetization
Broyden mixing:
rms(total) = 0.10684E+00 rms(broyden)= 0.10668E+00
rms(prec ) = 0.12558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
2.3104 1.0564 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20687.95478660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43537242
PAW double counting = 18936.45277132 -18792.20149194
entropy T*S EENTRO = 0.03669872
eigenvalues EBANDS = -2251.26018848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58292015 eV
energy without entropy = -383.61961887 energy(sigma->0) = -383.59515306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5321995E-01 (-0.1445090E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1561742 magnetization
Broyden mixing:
rms(total) = 0.80648E-01 rms(broyden)= 0.80486E-01
rms(prec ) = 0.97820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.2264 1.4735 1.0475 1.0475 0.6092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20705.32842929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93989023
PAW double counting = 19010.85381810 -18866.56921392
entropy T*S EENTRO = 0.03859472
eigenvalues EBANDS = -2234.37306444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52970020 eV
energy without entropy = -383.56829492 energy(sigma->0) = -383.54256510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2011227E-01 (-0.1376066E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1552571 magnetization
Broyden mixing:
rms(total) = 0.59438E-01 rms(broyden)= 0.59289E-01
rms(prec ) = 0.74170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
2.1642 1.7909 1.1533 1.1533 0.9475 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20718.90923267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18802353
PAW double counting = 18988.61075922 -18844.26004292
entropy T*S EENTRO = 0.03969201
eigenvalues EBANDS = -2221.08749150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50958793 eV
energy without entropy = -383.54927994 energy(sigma->0) = -383.52281860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2153614E-01 (-0.2960294E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1546871 magnetization
Broyden mixing:
rms(total) = 0.35342E-01 rms(broyden)= 0.35287E-01
rms(prec ) = 0.48890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
2.4497 2.4497 1.1254 1.1254 0.9451 0.6452 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20734.05028870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48915064
PAW double counting = 18992.40908588 -18848.01099503
entropy T*S EENTRO = 0.03896602
eigenvalues EBANDS = -2206.27267500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48805179 eV
energy without entropy = -383.52701781 energy(sigma->0) = -383.50104046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8303224E-02 (-0.3873563E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1532291 magnetization
Broyden mixing:
rms(total) = 0.32688E-01 rms(broyden)= 0.32573E-01
rms(prec ) = 0.41523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
2.5399 2.5399 1.0850 1.0850 0.9784 0.9784 0.4558 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20750.26214110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78012849
PAW double counting = 18977.68964459 -18833.24670546
entropy T*S EENTRO = 0.03802935
eigenvalues EBANDS = -2190.38740884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47974857 eV
energy without entropy = -383.51777791 energy(sigma->0) = -383.49242502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1526869E-02 (-0.1882402E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1499980 magnetization
Broyden mixing:
rms(total) = 0.16685E-01 rms(broyden)= 0.16606E-01
rms(prec ) = 0.25915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
3.0343 2.5750 1.1234 1.1234 1.0351 1.0351 0.8400 0.4457 0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20756.36510595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87383386
PAW double counting = 18969.11649328 -18824.66864004
entropy T*S EENTRO = 0.03895285
eigenvalues EBANDS = -2184.38551382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48127544 eV
energy without entropy = -383.52022829 energy(sigma->0) = -383.49425972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6802464E-02 (-0.4190684E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1494643 magnetization
Broyden mixing:
rms(total) = 0.11632E-01 rms(broyden)= 0.11629E-01
rms(prec ) = 0.18086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
3.4617 2.4761 1.5253 1.1650 1.1650 0.9495 0.9495 0.8625 0.4464 0.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20767.11285247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00581129
PAW double counting = 18946.45984716 -18801.99202369
entropy T*S EENTRO = 0.03874232
eigenvalues EBANDS = -2173.79630690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48807790 eV
energy without entropy = -383.52682022 energy(sigma->0) = -383.50099201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1242769E-01 (-0.3618262E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1482639 magnetization
Broyden mixing:
rms(total) = 0.80252E-02 rms(broyden)= 0.80196E-02
rms(prec ) = 0.12266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
4.2036 2.4406 2.1155 1.0593 1.0593 1.0842 1.0842 0.8731 0.8731 0.4471
0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20775.21428365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08583012
PAW double counting = 18937.86083400 -18793.39204141
entropy T*S EENTRO = 0.03849022
eigenvalues EBANDS = -2165.78803927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50050559 eV
energy without entropy = -383.53899581 energy(sigma->0) = -383.51333566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1206657E-01 (-0.2077429E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1488513 magnetization
Broyden mixing:
rms(total) = 0.56137E-02 rms(broyden)= 0.56089E-02
rms(prec ) = 0.79499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
5.3194 2.4860 2.4860 1.3073 1.3073 1.0362 1.0362 0.9129 0.9129 0.8617
0.4474 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20781.45037752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11490666
PAW double counting = 18927.71316006 -18783.24000845
entropy T*S EENTRO = 0.03877309
eigenvalues EBANDS = -2159.59773039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51257216 eV
energy without entropy = -383.55134525 energy(sigma->0) = -383.52549653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1102148E-01 (-0.1289813E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1486797 magnetization
Broyden mixing:
rms(total) = 0.44601E-02 rms(broyden)= 0.44463E-02
rms(prec ) = 0.56599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
5.8290 2.7662 2.4432 1.5123 1.2285 1.2285 1.0978 1.0978 0.8896 0.8896
0.7733 0.4476 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20785.29537380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12679028
PAW double counting = 18928.27760129 -18783.80370545
entropy T*S EENTRO = 0.03851790
eigenvalues EBANDS = -2155.77612826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52359364 eV
energy without entropy = -383.56211154 energy(sigma->0) = -383.53643294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7578341E-02 (-0.5344286E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1486289 magnetization
Broyden mixing:
rms(total) = 0.71838E-02 rms(broyden)= 0.71535E-02
rms(prec ) = 0.82111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
6.4553 3.0291 2.4106 1.5359 1.5359 1.3438 1.0432 1.0432 0.9587 0.9587
0.7462 0.7462 0.4480 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20786.36752636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11878096
PAW double counting = 18933.12005303 -18788.64593690
entropy T*S EENTRO = 0.03917459
eigenvalues EBANDS = -2154.70442170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53117198 eV
energy without entropy = -383.57034657 energy(sigma->0) = -383.54423018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4188728E-02 (-0.3072674E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1483340 magnetization
Broyden mixing:
rms(total) = 0.47581E-02 rms(broyden)= 0.47056E-02
rms(prec ) = 0.54209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
6.7656 3.4038 2.3669 2.1158 1.1997 1.1997 1.1021 1.1021 1.0759 0.9248
0.9248 0.8276 0.4485 0.4485 0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20786.99589517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11390576
PAW double counting = 18936.27067589 -18791.79614703
entropy T*S EENTRO = 0.03839957
eigenvalues EBANDS = -2154.07500413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53536071 eV
energy without entropy = -383.57376028 energy(sigma->0) = -383.54816057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2718068E-02 (-0.1645845E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1483435 magnetization
Broyden mixing:
rms(total) = 0.15722E-02 rms(broyden)= 0.15464E-02
rms(prec ) = 0.19206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
7.3443 3.6509 2.3131 2.3131 1.3515 1.3515 1.2049 1.2049 1.0110 1.0110
0.9981 0.9981 0.7997 0.4485 0.4485 0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.25286435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10975010
PAW double counting = 18938.35979662 -18793.88482373
entropy T*S EENTRO = 0.03877149
eigenvalues EBANDS = -2153.81741331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53807878 eV
energy without entropy = -383.57685027 energy(sigma->0) = -383.55100261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1980561E-02 (-0.1304929E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1484247 magnetization
Broyden mixing:
rms(total) = 0.11331E-02 rms(broyden)= 0.11322E-02
rms(prec ) = 0.13460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
7.7806 4.2017 2.4752 2.4752 1.3621 1.3621 1.1695 1.0571 1.0571 0.9877
0.9877 0.9353 0.9353 0.7872 0.4485 0.4485 0.5322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.38929824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10527140
PAW double counting = 18937.52218176 -18793.04669567
entropy T*S EENTRO = 0.03873899
eigenvalues EBANDS = -2153.67896197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54005934 eV
energy without entropy = -383.57879833 energy(sigma->0) = -383.55297233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.8071399E-03 (-0.2749485E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1483867 magnetization
Broyden mixing:
rms(total) = 0.69553E-03 rms(broyden)= 0.69436E-03
rms(prec ) = 0.82545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
7.9730 4.3306 2.5317 2.5317 1.2940 1.2940 1.3966 1.3966 1.1114 1.0386
1.0386 0.9578 0.9578 0.8061 0.8061 0.4485 0.4485 0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.45807602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10428804
PAW double counting = 18938.30547310 -18793.83007305
entropy T*S EENTRO = 0.03870177
eigenvalues EBANDS = -2153.60988472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54086648 eV
energy without entropy = -383.57956825 energy(sigma->0) = -383.55376707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4283844E-03 (-0.2455459E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1483041 magnetization
Broyden mixing:
rms(total) = 0.58807E-03 rms(broyden)= 0.58635E-03
rms(prec ) = 0.67943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7784
8.3328 5.0539 2.6981 2.6981 1.9112 1.5762 1.0721 1.0721 1.2432 1.0801
1.0801 0.9328 0.9328 0.9366 0.9366 0.8065 0.4485 0.4485 0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.48900967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10421029
PAW double counting = 18937.86135744 -18793.38609404
entropy T*S EENTRO = 0.03867469
eigenvalues EBANDS = -2153.57913797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54129486 eV
energy without entropy = -383.57996955 energy(sigma->0) = -383.55418642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4145343E-03 (-0.1446902E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1482851 magnetization
Broyden mixing:
rms(total) = 0.33948E-03 rms(broyden)= 0.33902E-03
rms(prec ) = 0.38993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7795
8.6491 5.2385 2.9949 2.4664 2.2126 1.4184 1.0566 1.0566 1.2384 1.2384
1.0481 1.0481 0.9541 0.9541 0.8948 0.8948 0.7991 0.4485 0.4485 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.49798656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10378902
PAW double counting = 18936.97572207 -18792.50068723
entropy T*S EENTRO = 0.03869608
eigenvalues EBANDS = -2153.56994719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54170940 eV
energy without entropy = -383.58040548 energy(sigma->0) = -383.55460809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8628655E-04 (-0.5900615E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1483220 magnetization
Broyden mixing:
rms(total) = 0.13803E-03 rms(broyden)= 0.13767E-03
rms(prec ) = 0.19290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7930
8.6493 5.5722 3.1270 2.4948 2.2115 1.4884 1.4884 1.0716 1.0716 1.2139
1.2139 1.0588 1.0588 0.9370 0.9370 0.9154 0.9154 0.8027 0.4485 0.4485
0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.50967927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10380683
PAW double counting = 18936.86722732 -18792.39215180
entropy T*S EENTRO = 0.03868910
eigenvalues EBANDS = -2153.55839226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54179568 eV
energy without entropy = -383.58048478 energy(sigma->0) = -383.55469205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.9893699E-04 (-0.3683857E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1483297 magnetization
Broyden mixing:
rms(total) = 0.12605E-03 rms(broyden)= 0.12587E-03
rms(prec ) = 0.15463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8341
8.7997 5.9205 3.5288 2.5380 2.5380 2.0892 1.4606 1.0563 1.0563 1.2022
1.2022 0.9633 0.9633 1.0318 1.0318 0.9326 0.9326 0.8804 0.7956 0.4485
0.4485 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.50265933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10359408
PAW double counting = 18936.85081967 -18792.37577080
entropy T*S EENTRO = 0.03868285
eigenvalues EBANDS = -2153.56526548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54189462 eV
energy without entropy = -383.58057747 energy(sigma->0) = -383.55478890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4031379E-04 (-0.2053372E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1483325 magnetization
Broyden mixing:
rms(total) = 0.10972E-03 rms(broyden)= 0.10962E-03
rms(prec ) = 0.12265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8486
8.8451 6.0821 3.9173 2.5398 2.5398 2.0020 1.0823 1.0823 1.3774 1.3774
1.3845 1.3845 1.0599 1.0599 0.9308 0.9308 0.9277 0.8870 0.8870 0.7949
0.4485 0.4485 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.50730807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10364876
PAW double counting = 18936.89186625 -18792.41680184
entropy T*S EENTRO = 0.03868617
eigenvalues EBANDS = -2153.56073061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54193493 eV
energy without entropy = -383.58062111 energy(sigma->0) = -383.55483033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1661611E-04 (-0.8572242E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1483296 magnetization
Broyden mixing:
rms(total) = 0.46158E-04 rms(broyden)= 0.46128E-04
rms(prec ) = 0.57381E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8866
8.9285 6.4597 4.3799 2.7714 2.4187 2.1927 1.9048 1.0751 1.0751 1.3459
1.3459 1.2218 1.2218 1.0451 1.0451 0.9434 0.9434 0.9563 0.8911 0.8911
0.7965 0.4485 0.4485 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.50825682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10370998
PAW double counting = 18936.89966533 -18792.42458381
entropy T*S EENTRO = 0.03868563
eigenvalues EBANDS = -2153.55987626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54195155 eV
energy without entropy = -383.58063718 energy(sigma->0) = -383.55484676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1048836E-04 (-0.7301266E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1483206 magnetization
Broyden mixing:
rms(total) = 0.89859E-04 rms(broyden)= 0.89810E-04
rms(prec ) = 0.95037E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
8.9570 6.6012 4.4951 2.7854 2.3813 2.3813 1.4195 1.4195 1.0855 1.0855
1.3823 1.3823 1.3888 1.0433 1.0433 0.4485 0.4485 0.9318 0.9318 0.5293
0.9846 0.8744 0.8744 0.7906 0.7906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.50706834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10368714
PAW double counting = 18936.95254679 -18792.47747060
entropy T*S EENTRO = 0.03868474
eigenvalues EBANDS = -2153.56104616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54196204 eV
energy without entropy = -383.58064678 energy(sigma->0) = -383.55485695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1844315E-05 (-0.1732203E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1483206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66699880
-Hartree energ DENC = -20787.50695708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10367977
PAW double counting = 18936.95531464 -18792.48024053
entropy T*S EENTRO = 0.03868576
eigenvalues EBANDS = -2153.56115084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54196388 eV
energy without entropy = -383.58064964 energy(sigma->0) = -383.55485914
--------------------------------------------------------------------------------------------------------
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 -57.6044 2 -57.5224 3 -57.9221 4 -57.7110 5 -57.6363
6 -58.0404 7 -93.1702 8 -93.4785 9 -93.2664 10 -92.9820
11 -92.9355 12 -93.2512 13 -93.6078 14 -93.2957 15 -93.0299
16 -93.1718 17 -79.4779 18 -79.9009 19 -80.4130 20 -80.1695
21 -79.5692 22 -79.9312 23 -80.5226 24 -80.2983 25 -72.1415
26 -72.3258 27 -72.4695 28 -72.1582 29 -72.6849 30 -72.3581
31 -41.7063 32 -41.6275 33 -43.5233 34 -41.3336 35 -41.2803
36 -41.3672 37 -41.7176 38 -41.7411 39 -41.6882 40 -44.7607
41 -44.5805 42 -40.0264 43 -39.9264 44 -39.9877 45 -39.9823
46 -39.8941 47 -39.9689 48 -43.0335 49 -43.0567 50 -43.1631
51 -43.1846 52 -41.8364 53 -41.7405 54 -43.6559 55 -41.4631
56 -41.4058 57 -41.4772 58 -41.8253 59 -41.8754 60 -41.8083
61 -44.8360 62 -44.7421 63 -40.0653 64 -40.0212 65 -40.1072
66 -40.0861 67 -40.1077 68 -40.1474 69 -43.3744 70 -43.3090
71 -43.1130 72 -43.1392
E-fermi : -5.3174 XC(G=0): -1.0426 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0831 2.00000
2 -24.9233 2.00000
3 -24.5205 2.00000
4 -24.4160 2.00000
5 -24.2711 2.00000
6 -24.1988 2.00000
7 -23.7438 2.00000
8 -23.6770 2.00000
9 -20.8576 2.00000
10 -20.6538 2.00000
11 -20.5317 2.00000
12 -20.4694 2.00000
13 -19.8034 2.00000
14 -19.7018 2.00000
15 -17.3359 2.00000
16 -17.2200 2.00000
17 -16.8412 2.00000
18 -16.7362 2.00000
19 -16.4430 2.00000
20 -16.3475 2.00000
21 -13.7555 2.00000
22 -13.7246 2.00000
23 -13.4727 2.00000
24 -13.3309 2.00000
25 -13.0259 2.00000
26 -12.9455 2.00000
27 -12.5525 2.00000
28 -12.4181 2.00000
29 -12.4149 2.00000
30 -12.3172 2.00000
31 -11.8356 2.00000
32 -11.7447 2.00000
33 -11.7398 2.00000
34 -11.5833 2.00000
35 -11.5290 2.00000
36 -11.4463 2.00000
37 -10.7351 2.00000
38 -10.6158 2.00000
39 -10.3284 2.00000
40 -10.2225 2.00000
41 -10.0444 2.00000
42 -9.9851 2.00000
43 -9.8912 2.00000
44 -9.8055 2.00000
45 -9.7984 2.00000
46 -9.7710 2.00000
47 -9.7057 2.00000
48 -9.6274 2.00000
49 -9.5713 2.00000
50 -9.5046 2.00000
51 -9.3684 2.00000
52 -9.3319 2.00000
53 -9.2898 2.00000
54 -9.1785 2.00000
55 -9.1645 2.00000
56 -9.1023 2.00000
57 -8.8480 2.00000
58 -8.7967 2.00000
59 -8.7577 2.00000
60 -8.7129 2.00000
61 -8.6385 2.00000
62 -8.4735 2.00000
63 -8.3254 2.00000
64 -8.2423 2.00000
65 -8.2252 2.00000
66 -8.1383 2.00000
67 -8.0323 2.00000
68 -8.0262 2.00000
69 -7.8670 2.00000
70 -7.7909 2.00000
71 -7.7417 2.00000
72 -7.5434 2.00000
73 -7.4913 2.00000
74 -7.4103 2.00000
75 -7.3281 2.00000
76 -7.2350 2.00000
77 -7.2057 2.00000
78 -7.1313 2.00000
79 -7.0866 2.00000
80 -7.0046 2.00000
81 -6.8837 2.00000
82 -6.8510 2.00000
83 -6.7217 2.00000
84 -6.6782 2.00000
85 -6.2687 2.00000
86 -6.2365 2.00000
87 -6.0546 2.00000
88 -6.0265 2.00001
89 -5.8495 2.00110
90 -5.5471 2.06894
91 -5.5001 2.02741
92 -5.4526 1.90254
93 -0.9436 -0.00000
94 -0.7444 -0.00000
95 -0.5492 -0.00000
96 -0.4546 -0.00000
97 -0.2896 -0.00000
98 -0.2700 -0.00000
99 -0.1188 -0.00000
100 -0.0586 -0.00000
101 0.0249 0.00000
102 0.1904 0.00000
103 0.2149 0.00000
104 0.2411 0.00000
105 0.2895 0.00000
106 0.3463 0.00000
107 0.3977 0.00000
108 0.4317 0.00000
109 0.4638 0.00000
110 0.4725 0.00000
111 0.5258 0.00000
112 0.5837 0.00000
113 0.6059 0.00000
114 0.6566 0.00000
115 0.7097 0.00000
116 0.7151 0.00000
117 0.7422 0.00000
118 0.7720 0.00000
119 0.8087 0.00000
120 0.8299 0.00000
121 0.8462 0.00000
122 0.8747 0.00000
123 0.9169 0.00000
124 0.9240 0.00000
125 0.9932 0.00000
126 1.0127 0.00000
127 1.0646 0.00000
128 1.0707 0.00000
129 1.0904 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 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.077 1.330 -0.011 0.156 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.137 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
-0.017 0.009 -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 3018.36762 5442.21290 5990.07409 975.87905 1041.34229 -850.94126
Hartree 5107.16051 7464.13959 8216.20024 744.99373 878.13087 -810.08020
E(xc) -724.01752 -723.57143 -724.04619 0.72065 0.40413 0.01196
Local -10106.93772-14868.40339-16210.48388 -1678.53798 -1906.47945 1673.52881
n-local -63.64858 -63.53762 -66.25193 0.23340 0.55026 1.03233
augment 10.08012 9.30218 11.91505 -2.12793 -0.60104 -0.49479
Kinetic 2734.28637 2716.19500 2758.70187 -41.18527 -13.16420 -13.04590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9464474 -10.9000223 -11.1280105 -0.0243437 0.1828433 0.0109543
in kB -2.1267030 -1.9404187 -1.9810051 -0.0043337 0.0325497 0.0019501
external PRESSURE = -2.0160423 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
-----------------------------------------------------------------------------------------------
0.845E+02 -.155E+02 0.116E+03 -.832E+02 0.154E+02 -.113E+03 -.132E+01 0.186E+00 -.338E+01 0.905E-04 0.216E-04 0.109E-04
-.300E+02 0.125E+03 -.759E+02 0.282E+02 -.122E+03 0.752E+02 0.175E+01 -.245E+01 0.785E+00 0.776E-04 0.499E-05 0.332E-04
-.543E+02 0.146E+02 0.422E+02 0.520E+02 -.128E+02 -.418E+02 0.228E+01 -.178E+01 -.380E+00 0.152E-04 0.477E-04 -.245E-05
-.605E+02 -.101E+02 0.121E+03 0.594E+02 0.860E+01 -.118E+03 0.113E+01 0.150E+01 -.326E+01 -.152E-04 0.154E-04 0.264E-04
0.936E+02 0.361E+02 -.640E+02 -.905E+02 -.363E+02 0.632E+02 -.305E+01 0.132E+00 0.826E+00 -.105E-04 -.330E-05 0.321E-04
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.855E+02 -.698E+02 -.293E+01 -.220E+00 -.833E+00 0.197E-04 0.264E-04 0.377E-04
0.819E+01 0.212E+02 -.138E+01 -.457E+01 -.214E+02 0.134E+01 -.368E+01 0.136E+00 0.291E-01 -.103E-03 -.124E-03 -.907E-04
-.752E+00 -.227E+02 0.580E+02 0.125E+01 0.194E+02 -.588E+02 -.513E+00 0.330E+01 0.848E+00 0.663E-04 0.392E-04 -.771E-05
0.173E+03 -.127E+03 -.123E+02 -.175E+03 0.129E+03 0.129E+02 0.225E+01 -.203E+01 -.584E+00 0.299E-03 0.661E-04 -.108E-03
0.898E+02 0.755E+02 -.134E+03 -.902E+02 -.764E+02 0.137E+03 0.393E+00 0.907E+00 -.221E+01 0.649E-04 -.547E-04 0.432E-04
0.607E+02 0.183E+03 -.160E+02 -.601E+02 -.185E+03 0.153E+02 -.537E+00 0.238E+01 0.671E+00 0.602E-04 -.494E-04 -.273E-04
0.734E+01 0.346E+02 0.658E+01 -.959E+01 -.369E+02 -.685E+01 0.225E+01 0.228E+01 0.281E+00 -.206E-05 0.210E-03 -.175E-04
0.160E+02 0.493E+02 0.756E+02 -.185E+02 -.473E+02 -.766E+02 0.248E+01 -.200E+01 0.934E+00 0.273E-04 -.969E-05 -.119E-03
-.226E+03 0.137E+02 -.188E+02 0.229E+03 -.138E+02 0.196E+02 -.337E+01 0.166E-01 -.864E+00 -.141E-03 0.110E-03 0.164E-05
-.131E+02 -.728E+02 -.133E+03 0.122E+02 0.733E+02 0.135E+03 0.122E+01 -.392E+00 -.212E+01 0.682E-04 0.207E-04 -.140E-03
-.835E+01 -.172E+03 0.169E+02 0.748E+01 0.174E+03 -.179E+02 0.766E+00 -.154E+01 0.127E+01 0.409E-04 -.688E-04 0.147E-03
0.105E+03 -.186E+03 -.275E+03 -.130E+03 0.185E+03 0.304E+03 0.250E+02 0.151E+01 -.287E+02 0.236E-03 0.327E-04 -.200E-04
0.140E+03 -.396E+01 0.487E+02 -.139E+03 -.604E+01 -.597E+02 -.104E+01 0.100E+02 0.110E+02 0.211E-03 -.179E-05 -.954E-04
-.186E+02 -.248E+03 -.159E+03 -.107E+02 0.241E+03 0.176E+03 0.293E+02 0.779E+01 -.171E+02 0.122E-03 0.559E-05 0.517E-04
0.724E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.355E+02 -.118E+02 0.705E+01 0.413E-04 -.792E-04 0.355E-04
-.215E+03 0.141E+03 -.254E+03 0.233E+03 -.123E+03 0.283E+03 -.179E+02 -.173E+02 -.291E+02 -.306E-04 -.102E-03 0.448E-04
-.829E+02 -.568E+02 0.218E+02 0.707E+02 0.679E+02 -.281E+02 0.122E+02 -.110E+02 0.631E+01 -.266E-04 0.189E-03 0.168E-04
-.911E+02 0.250E+03 -.141E+03 0.958E+02 -.225E+03 0.166E+03 -.464E+01 -.246E+02 -.251E+02 -.206E-04 -.979E-04 0.353E-04
-.201E+03 0.180E+03 0.204E+03 0.234E+03 -.190E+03 -.190E+03 -.335E+02 0.102E+02 -.142E+02 0.594E-04 -.230E-04 0.111E-03
0.127E+03 0.629E+02 -.540E+02 -.127E+03 -.645E+02 0.546E+02 -.246E+00 0.159E+01 -.621E+00 0.131E-03 -.211E-04 -.407E-04
0.100E+03 0.132E+03 0.161E+03 -.979E+02 -.147E+03 -.159E+03 -.239E+01 0.154E+02 -.254E+01 0.225E-04 0.450E-05 -.354E-04
0.206E+03 -.308E+02 -.702E+02 -.206E+03 0.212E+02 0.796E+02 -.274E+00 0.964E+01 -.937E+01 -.843E-04 0.739E-04 -.886E-04
-.106E+03 -.930E+02 -.404E+02 0.106E+03 0.939E+02 0.404E+02 -.688E+00 -.899E+00 -.779E-01 0.472E-04 0.900E-04 0.125E-04
-.801E+02 -.124E+03 0.177E+03 0.726E+02 0.137E+03 -.177E+03 0.780E+01 -.133E+02 -.389E+00 -.170E-04 0.333E-05 0.832E-04
-.170E+03 -.910E+02 -.125E+03 0.160E+03 0.948E+02 0.135E+03 0.101E+02 -.390E+01 -.109E+02 -.109E-03 0.122E-04 -.990E-04
0.188E+02 0.433E+02 0.689E+02 -.189E+02 -.471E+02 -.725E+02 0.114E+00 0.384E+01 0.361E+01 0.240E-04 0.930E-06 -.757E-05
0.645E+02 -.535E+02 0.447E+02 -.681E+02 0.570E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.250E-04 0.141E-05 0.400E-05
-.398E+02 -.847E+02 -.283E+02 0.455E+02 0.900E+02 0.269E+02 -.577E+01 -.537E+01 0.144E+01 0.117E-03 0.748E-04 -.272E-04
0.143E+01 0.713E+02 0.273E+02 -.192E+01 -.753E+02 -.308E+02 0.482E+00 0.404E+01 0.351E+01 0.199E-04 -.255E-05 0.617E-05
0.118E+02 0.434E+02 -.717E+02 -.136E+02 -.452E+02 0.765E+02 0.184E+01 0.179E+01 -.474E+01 0.227E-04 -.787E-05 0.281E-04
-.544E+02 0.149E+02 -.298E+02 0.596E+02 -.139E+02 0.305E+02 -.521E+01 -.102E+01 -.651E+00 0.310E-04 0.454E-05 0.179E-04
-.530E+02 -.335E+02 0.759E+01 0.577E+02 0.361E+02 -.762E+01 -.468E+01 -.262E+01 0.379E-01 0.706E-05 0.115E-04 0.233E-05
-.165E+01 0.340E+02 0.640E+02 0.147E+01 -.370E+02 -.685E+02 0.173E+00 0.300E+01 0.444E+01 0.284E-05 0.558E-05 -.149E-04
-.116E+02 0.355E+02 -.412E+02 0.118E+02 -.389E+02 0.455E+02 -.191E+00 0.337E+01 -.422E+01 0.459E-05 0.836E-05 0.133E-04
-.741E+02 -.907E+02 -.355E+02 0.805E+02 0.958E+02 0.370E+02 -.635E+01 -.508E+01 -.151E+01 0.116E-04 -.114E-04 0.760E-05
-.739E+02 -.472E+02 0.708E+02 0.810E+02 0.489E+02 -.747E+02 -.711E+01 -.163E+01 0.386E+01 -.236E-04 -.311E-04 0.303E-04
0.293E+02 -.470E+02 -.378E+02 -.296E+02 0.489E+02 0.402E+02 0.309E+00 -.192E+01 -.241E+01 0.229E-04 0.256E-04 0.646E-05
0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 0.462E-05 0.117E-04 -.147E-04
0.320E+02 0.505E+02 -.233E+02 -.328E+02 -.535E+02 0.236E+02 0.819E+00 0.299E+01 -.285E+00 0.116E-04 -.204E-04 -.886E-06
0.183E+01 -.344E+01 -.554E+02 -.390E+00 0.444E+01 0.580E+02 -.144E+01 -.991E+00 -.255E+01 0.397E-04 0.804E-06 0.281E-04
-.188E+02 0.491E+02 -.138E+02 0.216E+02 -.500E+02 0.146E+02 -.284E+01 0.906E+00 -.781E+00 0.321E-04 -.932E-05 0.104E-04
0.392E+02 0.563E+02 -.507E+01 -.412E+02 -.586E+02 0.570E+01 0.205E+01 0.225E+01 -.631E+00 0.414E-05 -.116E-04 -.400E-05
-.356E+02 -.112E+02 0.612E+02 0.412E+02 0.145E+02 -.641E+02 -.564E+01 -.331E+01 0.297E+01 0.275E-04 0.162E-04 -.110E-04
0.829E+02 0.908E+00 0.623E+02 -.890E+02 0.519E+00 -.659E+02 0.603E+01 -.142E+01 0.363E+01 -.171E-04 0.932E-05 -.119E-04
0.330E+02 -.777E+02 -.370E+02 -.331E+02 0.844E+02 0.396E+02 0.607E-01 -.673E+01 -.261E+01 -.133E-04 0.651E-04 0.362E-05
0.830E+02 0.403E+01 0.469E+02 -.879E+02 -.492E+01 -.521E+02 0.487E+01 0.886E+00 0.524E+01 -.542E-04 0.909E-05 -.586E-04
0.205E+02 -.353E+02 0.668E+02 -.232E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.328E+01 -.127E-04 0.167E-04 -.315E-05
-.819E+02 -.508E+01 0.435E+02 0.870E+02 0.560E+01 -.449E+02 -.506E+01 -.513E+00 0.143E+01 0.308E-05 0.475E-05 0.875E-05
-.307E+02 0.101E+03 -.194E+02 0.304E+02 -.109E+03 0.173E+02 0.253E+00 0.784E+01 0.202E+01 -.346E-05 -.955E-04 -.302E-05
0.431E+02 -.212E+02 0.291E+02 -.459E+02 0.244E+02 -.323E+02 0.282E+01 -.323E+01 0.322E+01 -.699E-05 0.123E-04 -.440E-05
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.199E+00 -.210E+01 -.496E+01 -.482E-05 0.580E-05 0.310E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.249E+01 0.474E+01 -.226E+00 -.758E-05 -.143E-04 0.167E-04
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.336E+00 0.128E-04 0.167E-04 0.105E-04
0.368E+02 -.848E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.143E+01 -.234E+01 0.459E+01 0.103E-05 0.137E-04 0.557E-05
0.589E+02 0.177E+01 -.247E+02 -.620E+02 0.448E+00 0.286E+02 0.304E+01 -.222E+01 -.386E+01 0.270E-05 0.109E-04 0.129E-04
-.214E+02 0.126E+03 -.137E+02 0.222E+02 -.134E+03 0.136E+02 -.805E+00 0.826E+01 0.942E-01 0.820E-05 -.914E-04 0.864E-05
0.167E+02 0.298E+02 0.111E+03 -.199E+02 -.306E+02 -.118E+03 0.320E+01 0.835E+00 0.765E+01 0.396E-04 0.855E-05 0.933E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.293E-06 0.187E-04 -.185E-05
-.684E+02 0.227E+01 0.334E+02 0.704E+02 -.229E+01 -.357E+02 -.197E+01 0.195E-01 0.237E+01 -.458E-05 0.203E-04 0.115E-04
0.116E+02 -.505E+02 -.262E+02 -.133E+02 0.531E+02 0.265E+02 0.168E+01 -.256E+01 -.270E+00 0.531E-05 -.130E-04 -.192E-04
0.229E+01 0.147E+02 -.516E+02 -.334E+01 -.170E+02 0.536E+02 0.103E+01 0.220E+01 -.196E+01 0.170E-05 0.158E-04 -.235E-04
0.258E+02 -.315E+02 0.113E+01 -.287E+02 0.315E+02 -.888E+00 0.298E+01 0.156E-01 -.249E+00 0.920E-05 -.377E-06 0.122E-04
-.227E+02 -.637E+02 0.622E+00 0.237E+02 0.665E+02 -.917E-01 -.102E+01 -.285E+01 -.551E+00 -.431E-05 -.271E-04 0.174E-04
0.203E+02 0.338E+02 0.657E+02 -.238E+02 -.391E+02 -.689E+02 0.352E+01 0.535E+01 0.326E+01 -.201E-04 -.131E-04 -.120E-05
-.882E+02 -.241E+02 0.532E+02 0.946E+02 0.247E+02 -.557E+02 -.656E+01 -.578E+00 0.260E+01 0.125E-04 -.195E-05 0.125E-04
-.776E+02 0.424E+02 -.378E+02 0.822E+02 -.478E+02 0.398E+02 -.451E+01 0.530E+01 -.201E+01 -.578E-04 0.425E-04 -.451E-04
-.667E+02 -.727E+02 0.141E+02 0.704E+02 0.785E+02 -.170E+02 -.359E+01 -.564E+01 0.284E+01 -.551E-04 -.610E-04 0.275E-05
-----------------------------------------------------------------------------------------------
-.431E+02 0.219E+02 0.922E+02 -.227E-12 0.171E-12 0.135E-12 0.431E+02 -.219E+02 -.922E+02 0.136E-02 0.359E-03 -.181E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53262 11.10150 6.32922 0.010116 0.001961 -0.008417
10.91072 8.92157 8.52553 0.001247 -0.004497 -0.000945
13.66251 10.79251 6.17166 -0.002762 0.003199 0.000264
17.72579 6.55234 4.64976 0.001272 0.006844 0.000817
15.80486 7.39756 6.95386 0.000000 -0.000474 -0.006314
15.42088 4.55702 4.02643 -0.002428 0.000180 0.002196
9.96085 10.44075 7.99485 -0.054829 -0.028475 -0.011677
12.18958 11.94448 6.26582 -0.018886 -0.010681 0.006727
6.80354 10.11311 8.33381 -0.035762 -0.020672 0.011252
5.13427 8.45352 10.18396 -0.001545 0.019582 -0.013982
6.68321 7.13893 7.84495 -0.010989 0.017659 -0.011722
17.58227 7.22179 6.40485 -0.002754 -0.040618 0.006645
17.24741 4.77094 4.38035 0.006923 -0.003979 -0.008161
19.57372 9.61961 6.91026 -0.001281 -0.017800 0.010563
19.29791 11.79384 8.97022 0.291367 0.094615 0.100229
18.39163 12.31402 6.12612 -0.107626 0.050699 0.297649
10.05998 11.64524 9.12367 0.039844 0.043109 0.003247
8.37278 10.00014 7.87469 0.077433 0.012039 -0.008069
12.23788 12.83272 7.69188 0.022991 0.020568 0.010215
12.19917 12.96304 4.94968 0.052042 0.017937 -0.030573
18.44103 6.23979 7.42546 -0.008411 0.055500 0.001279
18.26224 8.72189 6.47987 0.022024 0.034880 0.006445
17.70450 3.99722 5.79445 -0.000164 0.013532 -0.001132
18.14022 4.03343 3.18137 0.016985 0.015902 0.041509
6.21481 8.53881 8.80548 0.000793 0.011320 -0.004908
6.71929 7.38479 6.14038 0.030548 0.000974 0.004447
3.70791 9.41925 10.07704 0.014687 0.013289 0.022457
19.10920 11.24148 7.31604 -0.042943 -0.002618 -0.119559
18.72232 11.92815 4.48890 0.260096 -0.086092 -0.305359
20.89113 12.19326 9.51804 -0.400506 -0.087870 -0.006268
10.51980 10.29301 5.57836 -0.000715 0.000425 0.004165
9.78456 11.84428 5.99827 -0.001345 -0.002285 0.002701
10.77329 12.28957 8.92672 -0.036010 -0.033617 0.008396
10.81115 8.10161 7.79815 -0.001813 -0.002609 0.000520
10.53109 8.56026 9.49319 -0.001256 -0.001391 0.002133
11.98196 9.14181 8.64942 0.002203 -0.000219 0.000693
14.61575 11.34536 6.16020 0.004105 0.004797 0.001264
13.61988 10.18069 5.25723 -0.000848 -0.001091 -0.003174
13.69154 10.10910 7.03303 -0.001481 0.000223 0.002732
12.99537 13.41988 7.84608 -0.024088 -0.012238 -0.004258
13.05038 13.13748 4.51662 -0.051166 -0.010595 0.023431
6.63129 11.02698 9.50361 -0.000306 0.001127 -0.002258
6.03920 10.64555 7.16793 -0.000566 0.001558 -0.002090
4.74843 7.01981 10.30641 -0.000256 -0.009590 0.006588
5.82611 8.94114 11.41191 0.000679 0.003797 -0.000065
8.06084 6.70581 8.21925 0.003992 -0.002960 -0.004553
5.68921 6.07141 8.15071 -0.001924 -0.005797 0.000437
7.51256 7.86683 5.72253 -0.024035 -0.011244 0.008040
5.86491 7.60084 5.63210 -0.007882 0.004573 -0.005621
3.70345 10.37212 10.43210 0.001557 -0.016508 -0.009261
3.02882 9.30061 9.32978 -0.005426 -0.000722 -0.005585
17.14329 7.18778 3.96033 0.003186 -0.001063 0.003737
18.78584 6.65477 4.35602 -0.003179 0.000218 0.001478
18.39524 5.29842 7.16212 -0.000692 -0.046365 -0.012481
15.23149 8.05713 6.28512 0.002916 0.001635 0.000741
15.76789 7.82656 7.96658 -0.001883 0.002121 0.004766
15.30085 6.41955 6.98863 -0.001563 0.000333 -0.000989
15.14179 3.49467 3.95731 0.004781 -0.004874 0.000487
15.14190 5.04035 3.07643 -0.002996 -0.002696 0.000411
14.80834 5.01437 4.81821 0.003100 -0.004844 0.001687
17.78823 3.03095 5.76024 0.008025 -0.011093 -0.004415
17.74298 3.95047 2.30207 -0.015326 -0.002567 -0.038532
20.23446 9.04494 8.11946 0.002265 -0.002626 0.000626
20.52421 9.61230 5.75950 -0.002905 0.002039 -0.002683
18.47792 13.03614 9.06959 -0.026755 0.021968 -0.006073
18.81234 10.73523 9.89536 -0.020820 -0.034835 0.016061
16.89697 12.30000 6.24484 0.048356 0.001925 -0.007683
18.90091 13.69139 6.39984 0.002573 -0.016611 -0.020194
18.23135 11.16099 4.03463 -0.019895 0.021435 0.008902
19.67381 12.00000 4.12105 -0.181899 -0.003866 0.078982
21.52652 11.44796 9.78305 0.091742 -0.075232 0.023904
21.39484 12.97172 9.10872 0.100065 0.119354 -0.061829
-----------------------------------------------------------------------------------
total drift: -0.004188 -0.026764 0.015154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5419638823 eV
energy without entropy= -383.5806496407 energy(sigma->0) = -383.55485914
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 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 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.980 0.236 1.895
16 0.679 0.980 0.240 1.899
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 4.201
20 1.246 2.942 0.010 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 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 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 0.156
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 0.159 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508482. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8004. 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): 303.680
User time (sec): 299.428
System time (sec): 4.252
Elapsed time (sec): 304.149
Maximum memory used (kb): 2866460.
Average memory used (kb): N/A
Minor page faults: 248312
Major page faults: 0
Voluntary context switches: 4955