iterations/neb0_image05_iter12_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 01:00:44
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.414 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.331- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 70 1.02 69 1.02 16 1.73
30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.391 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.443 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.462 0.492 0.469- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.50
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 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)
0.356651420 0.540549260 0.422741910
0.369269850 0.431562240 0.569165900
0.460614770 0.525904770 0.412047800
0.585299300 0.342158560 0.309199360
0.521645250 0.383555950 0.463056380
0.508456120 0.242425980 0.267644390
0.337579160 0.507502430 0.533747130
0.411672190 0.583138970 0.418382410
0.232303820 0.491164880 0.556413190
0.176703950 0.408116950 0.679749080
0.228338570 0.342413240 0.523865230
0.580640230 0.375499810 0.426256950
0.569353180 0.253086040 0.291243280
0.646894760 0.495501940 0.459765700
0.637971910 0.604295220 0.597243310
0.607469480 0.630230720 0.408057480
0.340889430 0.567795940 0.608993770
0.284669880 0.485602860 0.525804100
0.413504910 0.627053360 0.513719200
0.412133890 0.633777570 0.330502500
0.609291690 0.326581020 0.494209900
0.603130170 0.450725900 0.431105040
0.584643400 0.214426600 0.385491580
0.599074190 0.216045040 0.211390860
0.212739260 0.412409500 0.587882210
0.229535820 0.354886270 0.410307550
0.129184210 0.456460220 0.672573650
0.631361360 0.576527550 0.486855410
0.618595400 0.610993760 0.298047540
0.690627850 0.624049260 0.633632360
0.356229530 0.500120520 0.372694680
0.331707900 0.577651010 0.400713980
0.364653580 0.599945460 0.595954540
0.365938990 0.390555080 0.520682430
0.356597260 0.413490520 0.633667650
0.404987430 0.442529080 0.577439790
0.492643450 0.552814420 0.411583450
0.459328950 0.494882690 0.351489390
0.461506800 0.491873550 0.469443380
0.438739500 0.656411400 0.523866200
0.440568930 0.642410740 0.302013500
0.226597210 0.536810970 0.634416220
0.206851700 0.517731820 0.478668880
0.163823300 0.336400960 0.687882010
0.199754180 0.432461870 0.761625770
0.274251560 0.320732740 0.548794050
0.195204840 0.289021120 0.544209490
0.255989140 0.378804400 0.382354010
0.201052700 0.365490240 0.376296260
0.129008180 0.504059440 0.696303880
0.106519620 0.450465570 0.622774520
0.565883200 0.373886260 0.263196820
0.620621510 0.347257390 0.289579760
0.607610660 0.279457760 0.476683610
0.502766770 0.416204250 0.418214050
0.520100780 0.405697690 0.530079790
0.504546490 0.335008090 0.465285390
0.499142680 0.189312460 0.263010150
0.499191240 0.266562890 0.204273390
0.488032480 0.265288970 0.320407330
0.587337360 0.166071300 0.383256780
0.585868010 0.212023870 0.152639760
0.668916190 0.466788500 0.540470390
0.678607620 0.495161560 0.383136260
0.610349860 0.666322820 0.603842200
0.621502220 0.551300890 0.658867190
0.557699580 0.629466840 0.415452870
0.624439200 0.699120420 0.425867740
0.602209950 0.572539050 0.268146880
0.650168440 0.614544180 0.273928100
0.712034930 0.586850340 0.651409030
0.707602660 0.663155360 0.606369540
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)
0.35665142 0.54054926 0.42274191
0.36926985 0.43156224 0.56916590
0.46061477 0.52590477 0.41204780
0.58529930 0.34215856 0.30919936
0.52164525 0.38355595 0.46305638
0.50845612 0.24242598 0.26764439
0.33757916 0.50750243 0.53374713
0.41167219 0.58313897 0.41838241
0.23230382 0.49116488 0.55641319
0.17670395 0.40811695 0.67974908
0.22833857 0.34241324 0.52386523
0.58064023 0.37549981 0.42625695
0.56935318 0.25308604 0.29124328
0.64689476 0.49550194 0.45976570
0.63797191 0.60429522 0.59724331
0.60746948 0.63023072 0.40805748
0.34088943 0.56779594 0.60899377
0.28466988 0.48560286 0.52580410
0.41350491 0.62705336 0.51371920
0.41213389 0.63377757 0.33050250
0.60929169 0.32658102 0.49420990
0.60313017 0.45072590 0.43110504
0.58464340 0.21442660 0.38549158
0.59907419 0.21604504 0.21139086
0.21273926 0.41240950 0.58788221
0.22953582 0.35488627 0.41030755
0.12918421 0.45646022 0.67257365
0.63136136 0.57652755 0.48685541
0.61859540 0.61099376 0.29804754
0.69062785 0.62404926 0.63363236
0.35622953 0.50012052 0.37269468
0.33170790 0.57765101 0.40071398
0.36465358 0.59994546 0.59595454
0.36593899 0.39055508 0.52068243
0.35659726 0.41349052 0.63366765
0.40498743 0.44252908 0.57743979
0.49264345 0.55281442 0.41158345
0.45932895 0.49488269 0.35148939
0.46150680 0.49187355 0.46944338
0.43873950 0.65641140 0.52386620
0.44056893 0.64241074 0.30201350
0.22659721 0.53681097 0.63441622
0.20685170 0.51773182 0.47866888
0.16382330 0.33640096 0.68788201
0.19975418 0.43246187 0.76162577
0.27425156 0.32073274 0.54879405
0.19520484 0.28902112 0.54420949
0.25598914 0.37880440 0.38235401
0.20105270 0.36549024 0.37629626
0.12900818 0.50405944 0.69630388
0.10651962 0.45046557 0.62277452
0.56588320 0.37388626 0.26319682
0.62062151 0.34725739 0.28957976
0.60761066 0.27945776 0.47668361
0.50276677 0.41620425 0.41821405
0.52010078 0.40569769 0.53007979
0.50454649 0.33500809 0.46528539
0.49914268 0.18931246 0.26301015
0.49919124 0.26656289 0.20427339
0.48803248 0.26528897 0.32040733
0.58733736 0.16607130 0.38325678
0.58586801 0.21202387 0.15263976
0.66891619 0.46678850 0.54047039
0.67860762 0.49516156 0.38313626
0.61034986 0.66632282 0.60384220
0.62150222 0.55130089 0.65886719
0.55769958 0.62946684 0.41545287
0.62443920 0.69912042 0.42586774
0.60220995 0.57253905 0.26814688
0.65016844 0.61454418 0.27392810
0.71203493 0.58685034 0.65140903
0.70760266 0.66315536 0.60636954
position of ions in cartesian coordinates (Angst):
10.69954260 10.81098520 6.34112865
11.07809550 8.63124480 8.53748850
13.81844310 10.51809540 6.18071700
17.55897900 6.84317120 4.63799040
15.64935750 7.67111900 6.94584570
15.25368360 4.84851960 4.01466585
10.12737480 10.15004860 8.00620695
12.35016570 11.66277940 6.27573615
6.96911460 9.82329760 8.34619785
5.30111850 8.16233900 10.19623620
6.85015710 6.84826480 7.85797845
17.41920690 7.50999620 6.39385425
17.08059540 5.06172080 4.36864920
19.40684280 9.91003880 6.89648550
19.13915730 12.08590440 8.95864965
18.22408440 12.60461440 6.12086220
10.22668290 11.35591880 9.13490655
8.54009640 9.71205720 7.88706150
12.40514730 12.54106720 7.70578800
12.36401670 12.67555140 4.95753750
18.27875070 6.53162040 7.41314850
18.09390510 9.01451800 6.46657560
17.53930200 4.28853200 5.78237370
17.97222570 4.32090080 3.17086290
6.38217780 8.24819000 8.81823315
6.88607460 7.09772540 6.15461325
3.87552630 9.12920440 10.08860475
18.94084080 11.53055100 7.30283115
18.55786200 12.21987520 4.47071310
20.71883550 12.48098520 9.50448540
10.68688590 10.00241040 5.59042020
9.95123700 11.55302020 6.01070970
10.93960740 11.99890920 8.93931810
10.97816970 7.81110160 7.81023645
10.69791780 8.26981040 9.50501475
12.14962290 8.85058160 8.66159685
14.77930350 11.05628840 6.17375175
13.77986850 9.89765380 5.27234085
13.84520400 9.83747100 7.04165070
13.16218500 13.12822800 7.85799300
13.21706790 12.84821480 4.53020250
6.79791630 10.73621940 9.51624330
6.20555100 10.35463640 7.18003320
4.91469900 6.72801920 10.31823015
5.99262540 8.64923740 11.42438655
8.22754680 6.41465480 8.23191075
5.85614520 5.78042240 8.16314235
7.67967420 7.57608800 5.73531015
6.03158100 7.30980480 5.64444390
3.87024540 10.08118880 10.44455820
3.19558860 9.00931140 9.34161780
16.97649600 7.47772520 3.94795230
18.61864530 6.94514780 4.34369640
18.22831980 5.58915520 7.15025415
15.08300310 8.32408500 6.27321075
15.60302340 8.11395380 7.95119685
15.13639470 6.70016180 6.97928085
14.97428040 3.78624920 3.94515225
14.97573720 5.33125780 3.06410085
14.64097440 5.30577940 4.80610995
17.62012080 3.32142600 5.74885170
17.57604030 4.24047740 2.28959640
20.06748570 9.33577000 8.10705585
20.35822860 9.90323120 5.74704390
18.31049580 13.32645640 9.05763300
18.64506660 11.02601780 9.88300785
16.73098740 12.58933680 6.23179305
18.73317600 13.98240840 6.38801610
18.06629850 11.45078100 4.02220320
19.50505320 12.29088360 4.10892150
21.36104790 11.73700680 9.77113545
21.22807980 13.26310720 9.09554310
--------------------------------------------------------------------------------------------------------
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 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 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) : 0.1619940E+04 (-0.4228601E+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 = 15068.96462386
-Hartree energ DENC = -20585.99001361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88197246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00888110
eigenvalues EBANDS = -932.77587699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.93953902 eV
energy without entropy = 1619.93065792 energy(sigma->0) = 1619.93657865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319711E+04 (-0.1241720E+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 = 15068.96462386
-Hartree energ DENC = -20585.99001361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88197246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04006590
eigenvalues EBANDS = -2252.51829778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.22830302 eV
energy without entropy = 300.18823712 energy(sigma->0) = 300.21494772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6586476E+03 (-0.6551244E+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 = 15068.96462386
-Hartree energ DENC = -20585.99001361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88197246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01622089
eigenvalues EBANDS = -2911.14201182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.41925604 eV
energy without entropy = -358.43547692 energy(sigma->0) = -358.42466300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7497885E+02 (-0.7470215E+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 = 15068.96462386
-Hartree energ DENC = -20585.99001361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88197246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03054672
eigenvalues EBANDS = -2986.13518696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39810534 eV
energy without entropy = -433.42865206 energy(sigma->0) = -433.40828758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1663901E+01 (-0.1661198E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2921425 magnetization
Broyden mixing:
rms(total) = 0.42667E+01 rms(broyden)= 0.42642E+01
rms(prec ) = 0.44267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -20585.99001361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88197246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03075467
eigenvalues EBANDS = -2987.79929567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06200610 eV
energy without entropy = -435.09276077 energy(sigma->0) = -435.07225765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4604932E+02 (-0.1497025E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3993465 magnetization
Broyden mixing:
rms(total) = 0.20849E+01 rms(broyden)= 0.20841E+01
rms(prec ) = 0.21228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21012.38614862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20769267
PAW double counting = 10134.14336925 -9988.66165994
entropy T*S EENTRO = 0.04509768
eigenvalues EBANDS = -2535.56737057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01269009 eV
energy without entropy = -389.05778776 energy(sigma->0) = -389.02772265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3492772E+01 (-0.1287024E+01)
number of electron 183.9999952 magnetization
augmentation part 6.1026011 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21153.41072009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45044681
PAW double counting = 15059.43110007 -14914.67510141
entropy T*S EENTRO = 0.04606595
eigenvalues EBANDS = -2398.56803908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51991829 eV
energy without entropy = -385.56598424 energy(sigma->0) = -385.53527361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430865E+01 (-0.2509162E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1989493 magnetization
Broyden mixing:
rms(total) = 0.42943E+00 rms(broyden)= 0.42938E+00
rms(prec ) = 0.44778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2739 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21223.30960027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40155594
PAW double counting = 17284.35153683 -17139.80513553
entropy T*S EENTRO = 0.01477846
eigenvalues EBANDS = -2330.94851782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08905292 eV
energy without entropy = -384.10383139 energy(sigma->0) = -384.09397908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5689372E+00 (-0.6184937E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1705920 magnetization
Broyden mixing:
rms(total) = 0.99658E-01 rms(broyden)= 0.99580E-01
rms(prec ) = 0.11893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.2661 1.0411 1.0411 1.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21303.95034817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60404949
PAW double counting = 18975.05533848 -18830.81083013
entropy T*S EENTRO = 0.02883389
eigenvalues EBANDS = -2253.65348875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52011573 eV
energy without entropy = -383.54894961 energy(sigma->0) = -383.52972702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6253385E-01 (-0.1798766E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1577633 magnetization
Broyden mixing:
rms(total) = 0.74874E-01 rms(broyden)= 0.74808E-01
rms(prec ) = 0.89383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
2.2666 1.3262 1.0036 1.0036 0.8268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21326.23208908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19770391
PAW double counting = 19033.70031567 -18889.40514879
entropy T*S EENTRO = 0.04122409
eigenvalues EBANDS = -2231.96591714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45758188 eV
energy without entropy = -383.49880597 energy(sigma->0) = -383.47132324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1342949E-01 (-0.4529981E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1563563 magnetization
Broyden mixing:
rms(total) = 0.63239E-01 rms(broyden)= 0.63134E-01
rms(prec ) = 0.78125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.9805 1.9805 1.1124 1.1124 0.7924 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21335.09243578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37196964
PAW double counting = 19038.79143503 -18894.45895643
entropy T*S EENTRO = 0.04411980
eigenvalues EBANDS = -2223.30661411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44415239 eV
energy without entropy = -383.48827219 energy(sigma->0) = -383.45885899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1349266E-01 (-0.1053590E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1572396 magnetization
Broyden mixing:
rms(total) = 0.67063E-01 rms(broyden)= 0.66779E-01
rms(prec ) = 0.79549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.1588 2.1588 1.1335 1.1335 0.9374 0.9374 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21349.77073753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62352047
PAW double counting = 19019.96824391 -18875.57956700
entropy T*S EENTRO = 0.04194852
eigenvalues EBANDS = -2208.92039756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43065973 eV
energy without entropy = -383.47260825 energy(sigma->0) = -383.44464257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1032049E-01 (-0.3516758E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1564004 magnetization
Broyden mixing:
rms(total) = 0.42979E-01 rms(broyden)= 0.42790E-01
rms(prec ) = 0.52710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.2222 2.2222 1.1773 1.1773 0.9371 0.9371 0.4220 0.3056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21361.36015536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84328202
PAW double counting = 19021.47754414 -18877.06365168
entropy T*S EENTRO = 0.04340960
eigenvalues EBANDS = -2197.56709743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42033924 eV
energy without entropy = -383.46374884 energy(sigma->0) = -383.43480910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5641241E-03 (-0.3388781E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1544228 magnetization
Broyden mixing:
rms(total) = 0.25118E-01 rms(broyden)= 0.24916E-01
rms(prec ) = 0.34756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.8496 2.6224 1.0256 1.0256 1.0656 1.0656 0.8221 0.3668 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21367.01137229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94203920
PAW double counting = 19020.36695634 -18875.94527786
entropy T*S EENTRO = 0.04269095
eigenvalues EBANDS = -2192.02114092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41977511 eV
energy without entropy = -383.46246606 energy(sigma->0) = -383.43400543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1803683E-02 (-0.1519860E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1525925 magnetization
Broyden mixing:
rms(total) = 0.22593E-01 rms(broyden)= 0.22560E-01
rms(prec ) = 0.29057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
3.0905 2.5300 1.1579 1.1579 1.1642 1.1642 1.0055 0.7443 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21380.00416499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13475875
PAW double counting = 18996.42055957 -18851.97004766
entropy T*S EENTRO = 0.04208259
eigenvalues EBANDS = -2179.25109652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42157880 eV
energy without entropy = -383.46366139 energy(sigma->0) = -383.43560633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1100786E-01 (-0.7621203E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1514794 magnetization
Broyden mixing:
rms(total) = 0.11352E-01 rms(broyden)= 0.11257E-01
rms(prec ) = 0.16468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
3.9121 2.4960 1.7358 1.0656 1.0656 1.2071 1.1549 0.8484 0.8484 0.3172
0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21387.75548159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20872453
PAW double counting = 18985.43825528 -18840.98578798
entropy T*S EENTRO = 0.04258515
eigenvalues EBANDS = -2171.58721151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43258666 eV
energy without entropy = -383.47517182 energy(sigma->0) = -383.44678171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1359844E-01 (-0.3653802E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1508684 magnetization
Broyden mixing:
rms(total) = 0.72562E-02 rms(broyden)= 0.72490E-02
rms(prec ) = 0.98594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
4.7126 2.4803 2.3494 1.1178 1.1178 1.1318 1.1318 0.9080 0.9080 0.8329
0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21397.36134597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28207036
PAW double counting = 18965.66243708 -18821.20430167
entropy T*S EENTRO = 0.04230140
eigenvalues EBANDS = -2162.07367576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44618510 eV
energy without entropy = -383.48848650 energy(sigma->0) = -383.46028557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8964565E-02 (-0.1709003E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1506922 magnetization
Broyden mixing:
rms(total) = 0.68882E-02 rms(broyden)= 0.68857E-02
rms(prec ) = 0.82417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
5.1789 2.4726 2.4726 1.2849 1.2849 1.0984 1.0984 1.0043 0.8484 0.8484
0.7129 0.3173 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21401.48925899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30285836
PAW double counting = 18963.08776665 -18818.62959967
entropy T*S EENTRO = 0.04222992
eigenvalues EBANDS = -2157.97547540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45514967 eV
energy without entropy = -383.49737959 energy(sigma->0) = -383.46922631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6887153E-02 (-0.3361287E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1507404 magnetization
Broyden mixing:
rms(total) = 0.43911E-02 rms(broyden)= 0.43899E-02
rms(prec ) = 0.54273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
6.1359 2.8784 2.4341 1.5264 1.5264 1.0552 1.0552 1.1902 0.9737 0.9737
0.9121 0.7496 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21403.09608057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30057887
PAW double counting = 18966.43331587 -18821.97357115
entropy T*S EENTRO = 0.04216363
eigenvalues EBANDS = -2156.37477294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46203682 eV
energy without entropy = -383.50420045 energy(sigma->0) = -383.47609137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8006570E-02 (-0.7689319E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1509001 magnetization
Broyden mixing:
rms(total) = 0.29317E-02 rms(broyden)= 0.29107E-02
rms(prec ) = 0.34526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6193
6.8448 3.1127 2.2238 2.2238 1.2258 1.2258 1.2018 1.2018 0.9224 0.9224
0.8929 0.8929 0.7638 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21404.56965283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29197926
PAW double counting = 18971.53882448 -18827.07719318
entropy T*S EENTRO = 0.04185353
eigenvalues EBANDS = -2154.90218412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47004339 eV
energy without entropy = -383.51189693 energy(sigma->0) = -383.48399457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2986779E-02 (-0.1300595E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1508720 magnetization
Broyden mixing:
rms(total) = 0.23974E-02 rms(broyden)= 0.23965E-02
rms(prec ) = 0.27509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
6.9901 3.3017 2.1817 2.1817 1.3872 1.3872 1.1821 1.1821 1.0282 1.0282
0.9005 0.9005 0.8268 0.7933 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21404.89590820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28646338
PAW double counting = 18972.14076106 -18827.67865555
entropy T*S EENTRO = 0.04176255
eigenvalues EBANDS = -2154.57378287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47303017 eV
energy without entropy = -383.51479272 energy(sigma->0) = -383.48695102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1896774E-02 (-0.1226357E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1505806 magnetization
Broyden mixing:
rms(total) = 0.11345E-02 rms(broyden)= 0.11302E-02
rms(prec ) = 0.14181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
7.4848 3.8451 2.3016 2.3016 1.4811 1.4811 1.1769 1.1769 0.9789 0.9789
0.9992 0.9992 0.9405 0.9405 0.7491 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21405.06736511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28464341
PAW double counting = 18972.31935772 -18827.85774404
entropy T*S EENTRO = 0.04170388
eigenvalues EBANDS = -2154.40185226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47492695 eV
energy without entropy = -383.51663083 energy(sigma->0) = -383.48882824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1415218E-02 (-0.6105644E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1505900 magnetization
Broyden mixing:
rms(total) = 0.69361E-03 rms(broyden)= 0.69072E-03
rms(prec ) = 0.88070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
8.0131 4.2723 2.4499 2.4499 1.5187 1.5187 1.1203 1.1203 1.0995 1.0995
1.1197 0.9288 0.9288 0.9531 0.8741 0.7581 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21405.15592178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28131517
PAW double counting = 18972.49589790 -18828.03433753
entropy T*S EENTRO = 0.04160876
eigenvalues EBANDS = -2154.31123414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47634216 eV
energy without entropy = -383.51795093 energy(sigma->0) = -383.49021175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6879098E-03 (-0.3089103E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1506161 magnetization
Broyden mixing:
rms(total) = 0.43425E-03 rms(broyden)= 0.43374E-03
rms(prec ) = 0.57232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7753
8.4118 4.8365 2.6338 2.6338 1.6168 1.6168 1.2584 1.2584 0.9930 0.9930
1.1156 1.1156 1.0493 0.9808 0.9808 0.8342 0.7670 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21405.19822139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28055893
PAW double counting = 18972.34825510 -18827.88662816
entropy T*S EENTRO = 0.04149977
eigenvalues EBANDS = -2154.26882378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47703007 eV
energy without entropy = -383.51852984 energy(sigma->0) = -383.49086333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4084925E-03 (-0.1976177E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1506187 magnetization
Broyden mixing:
rms(total) = 0.42916E-03 rms(broyden)= 0.42852E-03
rms(prec ) = 0.51931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7953
8.6071 5.3045 2.8613 2.5114 1.8161 1.8161 1.2305 1.2305 1.1837 1.1837
1.0392 1.0392 0.9978 0.9978 1.0090 0.8444 0.8444 0.7542 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21405.17639220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27981259
PAW double counting = 18972.06798707 -18827.60630030
entropy T*S EENTRO = 0.04139647
eigenvalues EBANDS = -2154.29027164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47743857 eV
energy without entropy = -383.51883503 energy(sigma->0) = -383.49123739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1261651E-03 (-0.7282771E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1506175 magnetization
Broyden mixing:
rms(total) = 0.26709E-03 rms(broyden)= 0.26607E-03
rms(prec ) = 0.33116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
8.6658 5.3952 2.9321 2.4936 1.9201 1.9201 1.2618 1.2618 1.1412 1.1412
1.0248 1.0248 0.9797 0.9797 0.3174 0.3174 1.0481 0.7933 0.7933 0.7463
0.7463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21405.17545277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27992837
PAW double counting = 18971.97982186 -18827.51820683
entropy T*S EENTRO = 0.04135373
eigenvalues EBANDS = -2154.29133854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47756473 eV
energy without entropy = -383.51891846 energy(sigma->0) = -383.49134931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4904131E-04 (-0.2627221E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1506068 magnetization
Broyden mixing:
rms(total) = 0.19441E-03 rms(broyden)= 0.19404E-03
rms(prec ) = 0.25395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7923
8.8145 5.5547 3.1481 2.5384 2.0219 2.0219 1.2850 1.2850 0.3174 0.3174
1.2409 1.2409 1.1434 1.1434 1.0081 1.0081 0.9801 0.9801 0.9128 0.9128
0.7617 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21405.17254956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28001658
PAW double counting = 18971.86650818 -18827.40493466
entropy T*S EENTRO = 0.04132436
eigenvalues EBANDS = -2154.29430813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47761377 eV
energy without entropy = -383.51893813 energy(sigma->0) = -383.49138856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6397744E-04 (-0.3288410E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1506041 magnetization
Broyden mixing:
rms(total) = 0.14491E-03 rms(broyden)= 0.14451E-03
rms(prec ) = 0.19109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8542
9.0675 6.3149 3.9519 2.5346 2.5346 1.7308 1.3691 1.3691 1.3745 1.3745
0.3174 0.3174 0.9960 0.9960 1.0919 1.0919 1.0296 1.0296 0.8798 0.8798
0.7580 0.8192 0.8192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21405.16278463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28001317
PAW double counting = 18971.67615922 -18827.21461578
entropy T*S EENTRO = 0.04125584
eigenvalues EBANDS = -2154.30403504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47767775 eV
energy without entropy = -383.51893359 energy(sigma->0) = -383.49142970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3001103E-04 (-0.3865618E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1506035 magnetization
Broyden mixing:
rms(total) = 0.19521E-03 rms(broyden)= 0.19488E-03
rms(prec ) = 0.22016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
9.2368 6.7456 4.2550 2.6053 2.6053 1.9338 1.3735 1.3735 0.3174 0.3174
1.0365 1.0365 1.2459 1.2459 1.1399 1.1399 0.9796 0.9796 0.9551 0.9551
0.8742 0.8742 0.7708 0.7708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21405.15283943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28012304
PAW double counting = 18971.65012404 -18827.18860941
entropy T*S EENTRO = 0.04118601
eigenvalues EBANDS = -2154.31402148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47770776 eV
energy without entropy = -383.51889377 energy(sigma->0) = -383.49143643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6461167E-05 (-0.1992251E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1506035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.96462386
-Hartree energ DENC = -21405.14778119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28013735
PAW double counting = 18971.71583788 -18827.25430388
entropy T*S EENTRO = 0.04115767
eigenvalues EBANDS = -2154.31909151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47771422 eV
energy without entropy = -383.51887189 energy(sigma->0) = -383.49143345
--------------------------------------------------------------------------------------------------------
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 -57.6040 2 -57.5308 3 -57.8800 4 -57.7011 5 -57.5764
6 -58.0349 7 -93.1763 8 -93.4460 9 -93.3001 10 -93.0196
11 -92.9718 12 -93.2254 13 -93.5988 14 -93.2865 15 -93.0236
16 -93.1654 17 -79.4747 18 -79.9207 19 -80.4015 20 -80.1489
21 -79.5497 22 -79.9254 23 -80.5109 24 -80.2886 25 -72.1852
26 -72.3675 27 -72.5117 28 -72.1470 29 -72.6071 30 -72.4100
31 -41.7134 32 -41.6363 33 -43.5333 34 -41.3428 35 -41.2887
36 -41.3697 37 -41.7081 38 -41.7634 39 -41.6921 40 -44.7505
41 -44.5760 42 -40.0607 43 -39.9633 44 -40.0219 45 -40.0181
46 -39.9297 47 -40.0057 48 -43.0805 49 -43.0936 50 -43.2059
51 -43.2176 52 -41.8319 53 -41.7338 54 -43.6283 55 -41.4826
56 -41.4168 57 -41.4776 58 -41.8176 59 -41.8717 60 -41.8052
61 -44.8178 62 -44.7182 63 -40.0537 64 -40.0134 65 -40.0834
66 -40.0489 67 -40.1346 68 -40.1423 69 -43.3162 70 -43.3026
71 -43.1253 72 -43.1327
E-fermi : -5.3583 XC(G=0): -1.0360 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0696 2.00000
2 -24.9173 2.00000
3 -24.5043 2.00000
4 -24.4123 2.00000
5 -24.2597 2.00000
6 -24.2098 2.00000
7 -23.7325 2.00000
8 -23.6843 2.00000
9 -20.8008 2.00000
10 -20.6938 2.00000
11 -20.5642 2.00000
12 -20.5097 2.00000
13 -19.7999 2.00000
14 -19.7422 2.00000
15 -17.3419 2.00000
16 -17.2462 2.00000
17 -16.8706 2.00000
18 -16.7334 2.00000
19 -16.4437 2.00000
20 -16.3410 2.00000
21 -13.7450 2.00000
22 -13.7379 2.00000
23 -13.4610 2.00000
24 -13.3330 2.00000
25 -13.0090 2.00000
26 -12.9840 2.00000
27 -12.5404 2.00000
28 -12.4149 2.00000
29 -12.4094 2.00000
30 -12.3411 2.00000
31 -11.8208 2.00000
32 -11.7659 2.00000
33 -11.6985 2.00000
34 -11.6211 2.00000
35 -11.5378 2.00000
36 -11.4917 2.00000
37 -10.7203 2.00000
38 -10.6452 2.00000
39 -10.3225 2.00000
40 -10.2721 2.00000
41 -10.0617 2.00000
42 -9.9917 2.00000
43 -9.8874 2.00000
44 -9.8242 2.00000
45 -9.8101 2.00000
46 -9.7955 2.00000
47 -9.7231 2.00000
48 -9.6444 2.00000
49 -9.5264 2.00000
50 -9.4982 2.00000
51 -9.3918 2.00000
52 -9.3469 2.00000
53 -9.2487 2.00000
54 -9.1847 2.00000
55 -9.1575 2.00000
56 -9.1117 2.00000
57 -8.8464 2.00000
58 -8.8174 2.00000
59 -8.7548 2.00000
60 -8.6920 2.00000
61 -8.6355 2.00000
62 -8.4909 2.00000
63 -8.3154 2.00000
64 -8.2675 2.00000
65 -8.2269 2.00000
66 -8.1512 2.00000
67 -8.0331 2.00000
68 -8.0055 2.00000
69 -7.8550 2.00000
70 -7.7884 2.00000
71 -7.7362 2.00000
72 -7.5723 2.00000
73 -7.4793 2.00000
74 -7.3924 2.00000
75 -7.3202 2.00000
76 -7.2669 2.00000
77 -7.2098 2.00000
78 -7.1364 2.00000
79 -7.0754 2.00000
80 -7.0266 2.00000
81 -6.8807 2.00000
82 -6.8397 2.00000
83 -6.7320 2.00000
84 -6.6370 2.00000
85 -6.2719 2.00000
86 -6.2626 2.00000
87 -6.0412 2.00002
88 -6.0284 2.00002
89 -5.7947 2.00850
90 -5.5839 2.06765
91 -5.5421 2.02911
92 -5.4914 1.89471
93 -0.9398 -0.00000
94 -0.7119 -0.00000
95 -0.5543 -0.00000
96 -0.4758 -0.00000
97 -0.2988 -0.00000
98 -0.2748 -0.00000
99 -0.1117 -0.00000
100 -0.0356 -0.00000
101 0.0425 0.00000
102 0.1912 0.00000
103 0.2153 0.00000
104 0.2412 0.00000
105 0.2894 0.00000
106 0.3508 0.00000
107 0.4097 0.00000
108 0.4259 0.00000
109 0.4814 0.00000
110 0.4986 0.00000
111 0.5285 0.00000
112 0.5756 0.00000
113 0.6124 0.00000
114 0.6678 0.00000
115 0.7074 0.00000
116 0.7147 0.00000
117 0.7439 0.00000
118 0.7778 0.00000
119 0.8229 0.00000
120 0.8417 0.00000
121 0.8583 0.00000
122 0.8840 0.00000
123 0.9153 0.00000
124 0.9287 0.00000
125 0.9945 0.00000
126 1.0213 0.00000
127 1.0603 0.00000
128 1.0690 0.00000
129 1.0903 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 0.011 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 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -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
7.271 -3.083 0.020 -0.195 -0.116 0.003 -0.030 -0.018
-3.083 1.333 -0.014 0.157 0.085 -0.001 0.017 0.010
0.020 -0.014 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.595 -0.006 0.002 0.129
0.003 -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
-0.018 0.010 -0.006 0.002 0.129 -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 3078.74342 5607.65923 6382.54964 1067.40384 1074.63214 -930.68348
Hartree 5147.80195 7634.73567 8622.56738 842.27201 910.90762 -888.28698
E(xc) -724.19128 -723.69010 -724.23116 0.67432 0.40619 0.01051
Local -10206.97768-15204.96978-17009.89933 -1867.10883 -1972.33587 1831.60877
n-local -63.34124 -63.73716 -66.45123 0.36333 0.47118 1.16824
augment 10.05583 9.32411 11.91531 -2.15100 -0.58976 -0.50801
Kinetic 2734.65271 2717.69555 2759.46447 -42.01114 -13.53809 -13.00564
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4935580 -10.2197183 -11.3221732 -0.5574756 -0.0465849 0.3034089
in kB -1.8680601 -1.8193112 -2.0155699 -0.0992416 -0.0082930 0.0540128
external PRESSURE = -1.9009804 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
-----------------------------------------------------------------------------------------------
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0.190E+02 0.327E+02 0.660E+02 -.225E+02 -.381E+02 -.693E+02 0.354E+01 0.538E+01 0.323E+01 0.983E-04 0.286E-03 0.152E-04
-.895E+02 -.250E+02 0.533E+02 0.963E+02 0.255E+02 -.560E+02 -.670E+01 -.591E+00 0.263E+01 -.343E-03 0.216E-04 -.192E-04
-.786E+02 0.416E+02 -.379E+02 0.831E+02 -.468E+02 0.399E+02 -.449E+01 0.521E+01 -.199E+01 0.115E-03 -.312E-03 -.711E-04
-.674E+02 -.728E+02 0.137E+02 0.709E+02 0.783E+02 -.164E+02 -.355E+01 -.554E+01 0.278E+01 0.442E-04 0.245E-03 -.360E-03
-----------------------------------------------------------------------------------------------
-.425E+02 0.219E+02 0.930E+02 0.853E-13 0.142E-13 -.142E-12 0.425E+02 -.218E+02 -.929E+02 0.463E-02 0.271E-02 -.165E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69954 10.81099 6.34113 -0.017587 0.010458 -0.004463
11.07810 8.63124 8.53749 -0.003994 0.000369 -0.000894
13.81844 10.51810 6.18072 0.039031 -0.016157 0.000722
17.55898 6.84317 4.63799 0.010909 -0.007262 -0.009356
15.64936 7.67112 6.94585 -0.024181 -0.023005 -0.003903
15.25368 4.84852 4.01467 0.003050 -0.002474 0.001522
10.12737 10.15005 8.00621 0.014590 0.012044 0.011645
12.35017 11.66278 6.27574 -0.007464 0.009460 -0.009402
6.96911 9.82330 8.34620 0.022288 -0.010428 -0.002966
5.30112 8.16234 10.19624 -0.002236 0.001671 -0.001220
6.85016 6.84826 7.85798 -0.002881 0.008256 0.007907
17.41921 7.51000 6.39385 0.056181 -0.019372 -0.003173
17.08060 5.06172 4.36865 -0.000164 -0.007031 -0.000225
19.40684 9.91004 6.89649 0.001550 -0.010525 0.014838
19.13916 12.08590 8.95865 -0.107002 -0.024651 0.000292
18.22408 12.60461 6.12086 0.004947 -0.014834 -0.095122
10.22668 11.35592 9.13491 -0.016809 -0.014493 0.002867
8.54010 9.71206 7.88706 -0.017477 0.000734 0.000502
12.40515 12.54107 7.70579 -0.028413 0.035842 0.019204
12.36402 12.67555 4.95754 -0.045645 0.057921 -0.022466
18.27875 6.53162 7.41315 0.065003 -0.039542 0.009007
18.09391 9.01452 6.46658 -0.005046 -0.008749 0.000527
17.53930 4.28853 5.78237 0.003774 -0.007356 0.003243
17.97223 4.32090 3.17086 -0.004231 0.000917 -0.017026
6.38218 8.24819 8.81823 -0.003206 0.005950 -0.001058
6.88607 7.09773 6.15461 -0.010779 0.001898 -0.001351
3.87553 9.12920 10.08860 0.000729 -0.006801 -0.007017
18.94084 11.53055 7.30283 0.004886 0.010500 -0.005796
18.55786 12.21988 4.47071 -0.060871 0.009448 0.106993
20.71884 12.48099 9.50449 0.149766 0.046666 0.019929
10.68689 10.00241 5.59042 0.007911 0.005001 -0.001105
9.95124 11.55302 6.01071 -0.031414 -0.000756 -0.003365
10.93961 11.99891 8.93932 0.011274 0.007609 -0.004565
10.97817 7.81110 7.81024 0.000017 -0.003270 0.000407
10.69792 8.26981 9.50501 0.001173 -0.000769 0.000709
12.14962 8.85058 8.66160 -0.005542 0.000404 -0.002104
14.77930 11.05629 6.17375 -0.003847 0.060142 -0.008423
13.77987 9.89765 5.27234 -0.037276 0.022574 -0.032488
13.84520 9.83747 7.04165 -0.059461 0.026329 0.042945
13.16218 13.12823 7.85799 0.004061 0.010439 0.002811
13.21707 12.84821 4.53020 0.000977 0.007023 0.000418
6.79792 10.73622 9.51624 -0.005490 0.003333 0.002119
6.20555 10.35464 7.18003 -0.007422 0.001907 -0.005058
4.91470 6.72802 10.31823 0.000991 0.002736 0.004236
5.99263 8.64924 11.42439 0.002863 0.003405 0.001001
8.22755 6.41465 8.23191 0.004345 -0.002569 -0.002899
5.85615 5.78042 8.16314 -0.001698 -0.003017 -0.001442
7.67967 7.57609 5.73531 0.002573 0.004281 -0.006360
6.03158 7.30980 5.64444 0.002945 0.003409 -0.000464
3.87025 10.08119 10.44456 -0.000180 0.004602 -0.002427
3.19559 9.00931 9.34162 0.008598 0.003902 0.011987
16.97650 7.47773 3.94795 0.001495 0.004256 0.006569
18.61865 6.94515 4.34370 0.003770 0.000451 -0.005812
18.22832 5.58916 7.15025 0.012042 -0.003702 0.007963
15.08300 8.32408 6.27321 0.001936 -0.008443 -0.068251
15.60302 8.11395 7.95120 0.016119 -0.021165 0.047279
15.13639 6.70016 6.97928 0.027959 -0.090027 0.033211
14.97428 3.78625 3.94515 0.006281 -0.004591 0.002318
14.97574 5.33126 3.06410 -0.004318 -0.000645 0.000735
14.64097 5.30578 4.80611 0.000035 -0.001760 0.003990
17.62012 3.32143 5.74885 0.005282 0.014266 -0.003439
17.57604 4.24048 2.28960 0.008253 0.001807 0.013554
20.06749 9.33577 8.10706 -0.002577 -0.000242 -0.010787
20.35823 9.90323 5.74704 0.000582 -0.003033 -0.008007
18.31050 13.32646 9.05763 0.013357 -0.010298 -0.014323
18.64507 11.02602 9.88301 0.006485 -0.002237 -0.011806
16.73099 12.58934 6.23179 0.002116 0.002345 0.003491
18.73318 13.98241 6.38802 -0.003730 -0.009201 -0.001262
18.06630 11.45078 4.02220 -0.016865 -0.010401 -0.012543
19.50505 12.29088 4.10892 0.056101 0.002012 -0.016746
21.36105 11.73701 9.77114 -0.023041 0.027696 -0.008694
21.22808 13.26311 9.09554 -0.025394 -0.043256 0.032868
-----------------------------------------------------------------------------------
total drift: 0.019670 0.042992 0.012218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4777142217 eV
energy without entropy= -383.5188718950 energy(sigma->0) = -383.49143345
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.673 1.509 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.673 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.964 0.320 1.956
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.962 0.336 1.966
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.238 1.894
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.203
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.235 0.014 3.212
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 0.161
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 0.162 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 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
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 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 307.432
User time (sec): 303.305
System time (sec): 4.126
Elapsed time (sec): 307.564
Maximum memory used (kb): 2871760.
Average memory used (kb): N/A
Minor page faults: 238678
Major page faults: 0
Voluntary context switches: 3515