iterations/neb0_image05_iter8_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 00:39:19
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 0.376 0.426- 22 1.65 21 1.66 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 1.49 30 1.72 28 1.76
16 0.608 0.630 0.408- 68 1.49 67 1.50 29 1.72 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 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.386- 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- 49 1.02 48 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- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.634- 72 1.01 71 1.01 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 0.414 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 0.366 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.451 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 0.417 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 1.49
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.416- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.572 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.01
72 0.708 0.663 0.606- 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)
0.356647510 0.540580790 0.422731750
0.369252260 0.431606450 0.569160260
0.460692320 0.525665630 0.412136300
0.585309600 0.342100050 0.309200370
0.521520170 0.383841310 0.462931920
0.508464760 0.242384690 0.267634410
0.337608590 0.507569380 0.533748060
0.411761490 0.582991620 0.418425780
0.232338730 0.491209330 0.556400310
0.176686480 0.408146980 0.679743320
0.228324610 0.342452990 0.523874900
0.580570340 0.375567530 0.426226760
0.569359340 0.253043210 0.291250710
0.646926500 0.495524160 0.459770950
0.637869680 0.604219410 0.597186000
0.607519940 0.630199230 0.407847460
0.340857670 0.567824160 0.608998830
0.284614970 0.485613370 0.525821350
0.413501310 0.627078660 0.513648040
0.412170070 0.633684010 0.330624930
0.609232050 0.326546680 0.494190860
0.603143770 0.450657510 0.431123160
0.584653280 0.214365360 0.385513920
0.599085260 0.215993760 0.211365600
0.212721970 0.412457940 0.587869540
0.229521770 0.354892480 0.410303410
0.129162770 0.456482180 0.672541110
0.631383260 0.576533970 0.486855120
0.618507710 0.611150670 0.298145010
0.690799200 0.624025550 0.633505380
0.356206410 0.500151710 0.372678880
0.331714170 0.577714920 0.400707820
0.364648070 0.599997890 0.595952200
0.365925050 0.390603620 0.520666930
0.356578680 0.413541020 0.633657190
0.404970710 0.442577420 0.577440010
0.492685690 0.552783030 0.411540940
0.459415720 0.494736640 0.351404660
0.461684120 0.491518300 0.469498650
0.438731020 0.656434910 0.523873110
0.440555510 0.642426900 0.301986320
0.226581520 0.536848720 0.634422870
0.206841160 0.517760730 0.478694200
0.163798820 0.336435270 0.687858540
0.199726780 0.432485040 0.761610510
0.274235850 0.320778940 0.548809190
0.195188050 0.289060980 0.544204420
0.255973570 0.378841760 0.382360400
0.201051480 0.365515650 0.376303390
0.128985680 0.504085450 0.696308920
0.106502430 0.450512710 0.622767290
0.565895570 0.373846120 0.263203180
0.620639150 0.347219690 0.289580810
0.607616510 0.279445290 0.476691180
0.502555080 0.416590920 0.418301030
0.520088810 0.405732270 0.530120060
0.504531100 0.335221020 0.465215580
0.499141610 0.189282090 0.262992090
0.499216540 0.266540510 0.204264770
0.488043480 0.265275330 0.320382190
0.587329350 0.166027220 0.383273140
0.585879680 0.211984360 0.152657950
0.668928880 0.466732540 0.540488150
0.678627680 0.495114930 0.383171230
0.610366910 0.666345810 0.603919570
0.621518970 0.551248630 0.659027870
0.557741720 0.629397030 0.415502890
0.624457980 0.699074110 0.425964190
0.602214250 0.572404230 0.268142150
0.650286350 0.614519340 0.273881070
0.711985480 0.586908960 0.651364930
0.707558990 0.662995250 0.606420350
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)
0.35664751 0.54058079 0.42273175
0.36925226 0.43160645 0.56916026
0.46069232 0.52566563 0.41213630
0.58530960 0.34210005 0.30920037
0.52152017 0.38384131 0.46293192
0.50846476 0.24238469 0.26763441
0.33760859 0.50756938 0.53374806
0.41176149 0.58299162 0.41842578
0.23233873 0.49120933 0.55640031
0.17668648 0.40814698 0.67974332
0.22832461 0.34245299 0.52387490
0.58057034 0.37556753 0.42622676
0.56935934 0.25304321 0.29125071
0.64692650 0.49552416 0.45977095
0.63786968 0.60421941 0.59718600
0.60751994 0.63019923 0.40784746
0.34085767 0.56782416 0.60899883
0.28461497 0.48561337 0.52582135
0.41350131 0.62707866 0.51364804
0.41217007 0.63368401 0.33062493
0.60923205 0.32654668 0.49419086
0.60314377 0.45065751 0.43112316
0.58465328 0.21436536 0.38551392
0.59908526 0.21599376 0.21136560
0.21272197 0.41245794 0.58786954
0.22952177 0.35489248 0.41030341
0.12916277 0.45648218 0.67254111
0.63138326 0.57653397 0.48685512
0.61850771 0.61115067 0.29814501
0.69079920 0.62402555 0.63350538
0.35620641 0.50015171 0.37267888
0.33171417 0.57771492 0.40070782
0.36464807 0.59999789 0.59595220
0.36592505 0.39060362 0.52066693
0.35657868 0.41354102 0.63365719
0.40497071 0.44257742 0.57744001
0.49268569 0.55278303 0.41154094
0.45941572 0.49473664 0.35140466
0.46168412 0.49151830 0.46949865
0.43873102 0.65643491 0.52387311
0.44055551 0.64242690 0.30198632
0.22658152 0.53684872 0.63442287
0.20684116 0.51776073 0.47869420
0.16379882 0.33643527 0.68785854
0.19972678 0.43248504 0.76161051
0.27423585 0.32077894 0.54880919
0.19518805 0.28906098 0.54420442
0.25597357 0.37884176 0.38236040
0.20105148 0.36551565 0.37630339
0.12898568 0.50408545 0.69630892
0.10650243 0.45051271 0.62276729
0.56589557 0.37384612 0.26320318
0.62063915 0.34721969 0.28958081
0.60761651 0.27944529 0.47669118
0.50255508 0.41659092 0.41830103
0.52008881 0.40573227 0.53012006
0.50453110 0.33522102 0.46521558
0.49914161 0.18928209 0.26299209
0.49921654 0.26654051 0.20426477
0.48804348 0.26527533 0.32038219
0.58732935 0.16602722 0.38327314
0.58587968 0.21198436 0.15265795
0.66892888 0.46673254 0.54048815
0.67862768 0.49511493 0.38317123
0.61036691 0.66634581 0.60391957
0.62151897 0.55124863 0.65902787
0.55774172 0.62939703 0.41550289
0.62445798 0.69907411 0.42596419
0.60221425 0.57240423 0.26814215
0.65028635 0.61451934 0.27388107
0.71198548 0.58690896 0.65136493
0.70755899 0.66299525 0.60642035
position of ions in cartesian coordinates (Angst):
10.69942530 10.81161580 6.34097625
11.07756780 8.63212900 8.53740390
13.82076960 10.51331260 6.18204450
17.55928800 6.84200100 4.63800555
15.64560510 7.67682620 6.94397880
15.25394280 4.84769380 4.01451615
10.12825770 10.15138760 8.00622090
12.35284470 11.65983240 6.27638670
6.97016190 9.82418660 8.34600465
5.30059440 8.16293960 10.19614980
6.84973830 6.84905980 7.85812350
17.41711020 7.51135060 6.39340140
17.08078020 5.06086420 4.36876065
19.40779500 9.91048320 6.89656425
19.13609040 12.08438820 8.95779000
18.22559820 12.60398460 6.11771190
10.22573010 11.35648320 9.13498245
8.53844910 9.71226740 7.88732025
12.40503930 12.54157320 7.70472060
12.36510210 12.67368020 4.95937395
18.27696150 6.53093360 7.41286290
18.09431310 9.01315020 6.46684740
17.53959840 4.28730720 5.78270880
17.97255780 4.31987520 3.17048400
6.38165910 8.24915880 8.81804310
6.88565310 7.09784960 6.15455115
3.87488310 9.12964360 10.08811665
18.94149780 11.53067940 7.30282680
18.55523130 12.22301340 4.47217515
20.72397600 12.48051100 9.50258070
10.68619230 10.00303420 5.59018320
9.95142510 11.55429840 6.01061730
10.93944210 11.99995780 8.93928300
10.97775150 7.81207240 7.81000395
10.69736040 8.27082040 9.50485785
12.14912130 8.85154840 8.66160015
14.78057070 11.05566060 6.17311410
13.78247160 9.89473280 5.27106990
13.85052360 9.83036600 7.04247975
13.16193060 13.12869820 7.85809665
13.21666530 12.84853800 4.52979480
6.79744560 10.73697440 9.51634305
6.20523480 10.35521460 7.18041300
4.91396460 6.72870540 10.31787810
5.99180340 8.64970080 11.42415765
8.22707550 6.41557880 8.23213785
5.85564150 5.78121960 8.16306630
7.67920710 7.57683520 5.73540600
6.03154440 7.31031300 5.64455085
3.86957040 10.08170900 10.44463380
3.19507290 9.01025420 9.34150935
16.97686710 7.47692240 3.94804770
18.61917450 6.94439380 4.34371215
18.22849530 5.58890580 7.15036770
15.07665240 8.33181840 6.27451545
15.60266430 8.11464540 7.95180090
15.13593300 6.70442040 6.97823370
14.97424830 3.78564180 3.94488135
14.97649620 5.33081020 3.06397155
14.64130440 5.30550660 4.80573285
17.61988050 3.32054440 5.74909710
17.57639040 4.23968720 2.28986925
20.06786640 9.33465080 8.10732225
20.35883040 9.90229860 5.74756845
18.31100730 13.32691620 9.05879355
18.64556910 11.02497260 9.88541805
16.73225160 12.58794060 6.23254335
18.73373940 13.98148220 6.38946285
18.06642750 11.44808460 4.02213225
19.50859050 12.29038680 4.10821605
21.35956440 11.73817920 9.77047395
21.22676970 13.25990500 9.09630525
--------------------------------------------------------------------------------------------------------
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 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2385
Maximum index for augmentation-charges 4247 (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) : 0.1619844E+04 (-0.4228476E+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 = 15068.26300450
-Hartree energ DENC = -20585.51062388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87114419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01019863
eigenvalues EBANDS = -932.64004099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.84363463 eV
energy without entropy = 1619.83343600 energy(sigma->0) = 1619.84023509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319621E+04 (-0.1241620E+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 = 15068.26300450
-Hartree energ DENC = -20585.51062388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87114419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04003680
eigenvalues EBANDS = -2252.29051439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.22299941 eV
energy without entropy = 300.18296260 energy(sigma->0) = 300.20965380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6585974E+03 (-0.6550625E+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 = 15068.26300450
-Hartree energ DENC = -20585.51062388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87114419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01609276
eigenvalues EBANDS = -2910.86395263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.37438287 eV
energy without entropy = -358.39047564 energy(sigma->0) = -358.37974713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7499653E+02 (-0.7471961E+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 = 15068.26300450
-Hartree energ DENC = -20585.51062388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87114419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042310
eigenvalues EBANDS = -2985.87481023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37091014 eV
energy without entropy = -433.40133324 energy(sigma->0) = -433.38105117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1665320E+01 (-0.1662613E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2921908 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+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 = 15068.26300450
-Hartree energ DENC = -20585.51062388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87114419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062626
eigenvalues EBANDS = -2987.54033335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03623011 eV
energy without entropy = -435.06685636 energy(sigma->0) = -435.04643886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4602234E+02 (-0.1497014E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3980346 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21011.77424409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19454054
PAW double counting = 10131.80169971 -9986.31878464
entropy T*S EENTRO = 0.04264632
eigenvalues EBANDS = -2535.46445502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01388708 eV
energy without entropy = -389.05653340 energy(sigma->0) = -389.02810252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502121E+01 (-0.1258343E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1035079 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= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21152.28173151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41939581
PAW double counting = 15050.21526165 -14905.45589972
entropy T*S EENTRO = 0.04322742
eigenvalues EBANDS = -2398.95672940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51176566 eV
energy without entropy = -385.55499308 energy(sigma->0) = -385.52617480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427361E+01 (-0.2591937E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1990241 magnetization
Broyden mixing:
rms(total) = 0.42961E+00 rms(broyden)= 0.42955E+00
rms(prec ) = 0.44801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.2665 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21222.58548496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39672611
PAW double counting = 17282.01335071 -17137.46664496
entropy T*S EENTRO = 0.01928299
eigenvalues EBANDS = -2330.96634451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08440454 eV
energy without entropy = -384.10368752 energy(sigma->0) = -384.09083220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5742086E+00 (-0.6182114E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1703752 magnetization
Broyden mixing:
rms(total) = 0.97370E-01 rms(broyden)= 0.97294E-01
rms(prec ) = 0.11679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
2.2790 1.0353 1.0353 1.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21302.69677669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56219131
PAW double counting = 18956.12566389 -18811.87926765
entropy T*S EENTRO = 0.03477656
eigenvalues EBANDS = -2254.16149342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51019591 eV
energy without entropy = -383.54497247 energy(sigma->0) = -383.52178810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5500577E-01 (-0.1793494E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1563276 magnetization
Broyden mixing:
rms(total) = 0.84681E-01 rms(broyden)= 0.84580E-01
rms(prec ) = 0.99784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.2706 1.2807 0.9630 0.9630 0.7393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21325.22709056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18608814
PAW double counting = 19032.72537016 -18888.43169395
entropy T*S EENTRO = 0.03903539
eigenvalues EBANDS = -2232.25160941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45519014 eV
energy without entropy = -383.49422553 energy(sigma->0) = -383.46820194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.8490899E-02 (-0.8344000E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1566163 magnetization
Broyden mixing:
rms(total) = 0.68812E-01 rms(broyden)= 0.68639E-01
rms(prec ) = 0.83465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
2.1929 1.5628 1.0903 1.0903 0.8282 0.4491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21331.32230327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29207884
PAW double counting = 19027.19557401 -18882.87130073
entropy T*S EENTRO = 0.04155709
eigenvalues EBANDS = -2226.28701526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44669924 eV
energy without entropy = -383.48825633 energy(sigma->0) = -383.46055160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2055934E-01 (-0.2354463E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1574977 magnetization
Broyden mixing:
rms(total) = 0.40036E-01 rms(broyden)= 0.40004E-01
rms(prec ) = 0.54411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
2.1278 2.1278 1.2001 1.2001 1.0783 0.6128 0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21344.20252209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52180934
PAW double counting = 19013.77979340 -18869.40371501
entropy T*S EENTRO = 0.04052460
eigenvalues EBANDS = -2213.66674024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42613990 eV
energy without entropy = -383.46666450 energy(sigma->0) = -383.43964810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7412574E-02 (-0.4072093E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1549496 magnetization
Broyden mixing:
rms(total) = 0.45261E-01 rms(broyden)= 0.45116E-01
rms(prec ) = 0.55030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
2.5448 2.5448 1.0903 1.0903 0.9129 0.9129 0.4600 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21361.75288142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86375726
PAW double counting = 19016.93033682 -18872.51495047
entropy T*S EENTRO = 0.03821229
eigenvalues EBANDS = -2196.48791190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41872733 eV
energy without entropy = -383.45693962 energy(sigma->0) = -383.43146476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5408795E-02 (-0.2398182E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1535457 magnetization
Broyden mixing:
rms(total) = 0.20328E-01 rms(broyden)= 0.20151E-01
rms(prec ) = 0.29084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
2.7271 2.7271 1.0957 1.0957 1.0305 1.0305 0.8833 0.4362 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21371.25238416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01248802
PAW double counting = 18997.73472766 -18853.29333650
entropy T*S EENTRO = 0.03936205
eigenvalues EBANDS = -2187.15888569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41331853 eV
energy without entropy = -383.45268059 energy(sigma->0) = -383.42643922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8122995E-02 (-0.1016963E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1514258 magnetization
Broyden mixing:
rms(total) = 0.20080E-01 rms(broyden)= 0.20041E-01
rms(prec ) = 0.25800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
3.3337 2.5200 1.2561 1.2561 1.0105 1.0105 0.8408 0.7796 0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21381.88921404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14533069
PAW double counting = 18976.89694048 -18832.44415531
entropy T*S EENTRO = 0.04047891
eigenvalues EBANDS = -2176.67553236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42144153 eV
energy without entropy = -383.46192044 energy(sigma->0) = -383.43493450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7127201E-02 (-0.3276372E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1500887 magnetization
Broyden mixing:
rms(total) = 0.10678E-01 rms(broyden)= 0.10636E-01
rms(prec ) = 0.15246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
3.5447 2.4636 1.3778 1.3778 0.9766 0.9766 1.0201 0.7800 0.7800 0.4527
0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21388.26374676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20978678
PAW double counting = 18963.81785161 -18819.35997976
entropy T*S EENTRO = 0.03905499
eigenvalues EBANDS = -2170.37624568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42856873 eV
energy without entropy = -383.46762372 energy(sigma->0) = -383.44158706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1041924E-01 (-0.2056958E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1507572 magnetization
Broyden mixing:
rms(total) = 0.77733E-02 rms(broyden)= 0.77615E-02
rms(prec ) = 0.11196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
4.5683 2.3750 2.3750 1.0947 1.0947 1.0398 1.0398 0.9214 0.9214 0.7211
0.4545 0.4545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21393.35418652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24301040
PAW double counting = 18960.64300639 -18816.18391179
entropy T*S EENTRO = 0.03896107
eigenvalues EBANDS = -2165.33057761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43898797 eV
energy without entropy = -383.47794904 energy(sigma->0) = -383.45197499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1102538E-01 (-0.1965618E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1508515 magnetization
Broyden mixing:
rms(total) = 0.57495E-02 rms(broyden)= 0.57452E-02
rms(prec ) = 0.74332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
5.3590 2.5829 2.3822 1.1932 1.1932 0.9982 0.9982 1.1111 0.9185 0.9185
0.7426 0.4544 0.4544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21399.60144726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27837589
PAW double counting = 18954.52461329 -18810.06199468
entropy T*S EENTRO = 0.03888626
eigenvalues EBANDS = -2159.13315694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45001335 eV
energy without entropy = -383.48889961 energy(sigma->0) = -383.46297543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7568789E-02 (-0.7706075E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1507234 magnetization
Broyden mixing:
rms(total) = 0.55062E-02 rms(broyden)= 0.54752E-02
rms(prec ) = 0.66084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
6.0240 2.7732 2.3633 1.6553 1.2007 1.2007 0.9954 0.9954 0.9616 0.9616
0.7275 0.7275 0.4542 0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21401.92126620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28158139
PAW double counting = 18953.85856531 -18809.39530969
entropy T*S EENTRO = 0.03947389
eigenvalues EBANDS = -2156.82533692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45758213 eV
energy without entropy = -383.49705603 energy(sigma->0) = -383.47074010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6796409E-02 (-0.4180287E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1503295 magnetization
Broyden mixing:
rms(total) = 0.29354E-02 rms(broyden)= 0.29110E-02
rms(prec ) = 0.35859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
6.7533 3.2547 2.4250 1.7943 1.2276 1.2276 0.9940 0.9940 1.0271 1.0271
0.8314 0.8314 0.6626 0.4542 0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.00638190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27429968
PAW double counting = 18958.27144645 -18813.80782702
entropy T*S EENTRO = 0.03899914
eigenvalues EBANDS = -2155.73962499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46437854 eV
energy without entropy = -383.50337768 energy(sigma->0) = -383.47737826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4031983E-02 (-0.2094494E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1502669 magnetization
Broyden mixing:
rms(total) = 0.17365E-02 rms(broyden)= 0.17360E-02
rms(prec ) = 0.21388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
7.2446 3.4975 2.3323 1.9941 1.3152 1.3152 1.0447 1.0447 0.9881 0.9881
0.9760 0.9760 0.7662 0.6894 0.4542 0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.60702650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26973541
PAW double counting = 18962.18126596 -18817.71775509
entropy T*S EENTRO = 0.03908843
eigenvalues EBANDS = -2155.13842882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46841053 eV
energy without entropy = -383.50749895 energy(sigma->0) = -383.48144000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2380615E-02 (-0.1443364E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1504843 magnetization
Broyden mixing:
rms(total) = 0.12339E-02 rms(broyden)= 0.12323E-02
rms(prec ) = 0.14967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
7.8359 4.0368 2.4332 2.4332 1.3091 1.3091 1.0048 1.0048 1.1622 1.0324
1.0324 0.8860 0.8860 0.4542 0.4542 0.7776 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.73147531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26352336
PAW double counting = 18962.47796790 -18818.01379066
entropy T*S EENTRO = 0.03907961
eigenvalues EBANDS = -2155.01080613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47079114 eV
energy without entropy = -383.50987075 energy(sigma->0) = -383.48381768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1526024E-02 (-0.8088881E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1504399 magnetization
Broyden mixing:
rms(total) = 0.86248E-03 rms(broyden)= 0.85978E-03
rms(prec ) = 0.99279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
8.1411 4.4576 2.5759 2.5759 1.4049 1.4049 1.0781 1.0781 1.0742 1.0742
1.0610 0.9244 0.9244 0.4542 0.4542 0.7948 0.7948 0.6802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.82674745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26117360
PAW double counting = 18963.63980890 -18819.17550135
entropy T*S EENTRO = 0.03912658
eigenvalues EBANDS = -2154.91488754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47231717 eV
energy without entropy = -383.51144374 energy(sigma->0) = -383.48535936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5308972E-03 (-0.2722312E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1503534 magnetization
Broyden mixing:
rms(total) = 0.52858E-03 rms(broyden)= 0.52725E-03
rms(prec ) = 0.62716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7385
8.3212 4.8176 2.6697 2.6697 1.5462 1.5462 1.0897 1.0897 1.1671 1.0709
1.0709 0.9585 0.9585 0.4542 0.4542 0.8611 0.8611 0.6979 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.83746574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26010997
PAW double counting = 18962.97075118 -18818.50649127
entropy T*S EENTRO = 0.03915003
eigenvalues EBANDS = -2154.90361232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47284806 eV
energy without entropy = -383.51199810 energy(sigma->0) = -383.48589807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3047240E-03 (-0.1168947E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1503207 magnetization
Broyden mixing:
rms(total) = 0.32440E-03 rms(broyden)= 0.32376E-03
rms(prec ) = 0.38610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7579
8.4966 5.2526 2.8581 2.5531 1.9411 1.4625 1.0866 1.0866 1.3088 1.0838
1.0838 0.9494 0.9494 0.4542 0.4542 0.9064 0.9064 0.8571 0.7774 0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.84983252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26026034
PAW double counting = 18962.47831179 -18818.01416191
entropy T*S EENTRO = 0.03913036
eigenvalues EBANDS = -2154.89157093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47315279 eV
energy without entropy = -383.51228315 energy(sigma->0) = -383.48619624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1500454E-03 (-0.5376745E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1503023 magnetization
Broyden mixing:
rms(total) = 0.32047E-03 rms(broyden)= 0.32032E-03
rms(prec ) = 0.36284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7697
8.5902 5.4334 3.0819 2.5465 2.2275 1.1305 1.1305 1.4246 0.9695 0.9695
1.1846 1.1846 0.4542 0.4542 1.1876 0.8758 0.8758 1.0542 0.9273 0.7704
0.6917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.86479088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26055706
PAW double counting = 18962.24553552 -18817.78158362
entropy T*S EENTRO = 0.03914184
eigenvalues EBANDS = -2154.87687285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47330283 eV
energy without entropy = -383.51244467 energy(sigma->0) = -383.48635011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9241058E-04 (-0.3524735E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1503131 magnetization
Broyden mixing:
rms(total) = 0.22763E-03 rms(broyden)= 0.22615E-03
rms(prec ) = 0.26400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8111
8.7888 5.6761 3.3318 2.4689 2.4689 2.1055 1.1441 1.1441 1.3326 1.3326
0.4542 0.4542 1.0038 1.0038 1.0278 1.0278 0.9531 0.9531 0.8636 0.8636
0.6961 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.86705457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26048950
PAW double counting = 18962.00035441 -18817.53638681
entropy T*S EENTRO = 0.03911282
eigenvalues EBANDS = -2154.87462069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47339524 eV
energy without entropy = -383.51250806 energy(sigma->0) = -383.48643285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4789067E-04 (-0.2693107E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1503429 magnetization
Broyden mixing:
rms(total) = 0.17165E-03 rms(broyden)= 0.17150E-03
rms(prec ) = 0.18689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
8.8525 5.8893 3.5865 2.5949 2.5949 2.0279 1.1870 1.1870 1.2130 1.2130
0.4542 0.4542 1.0007 1.0007 1.0649 1.0649 1.1110 1.1110 0.8725 0.8725
0.6920 0.7719 0.7719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.86279335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26022378
PAW double counting = 18962.02138608 -18817.55735030
entropy T*S EENTRO = 0.03911879
eigenvalues EBANDS = -2154.87873823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47344313 eV
energy without entropy = -383.51256193 energy(sigma->0) = -383.48648273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1473947E-04 (-0.7884537E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1503422 magnetization
Broyden mixing:
rms(total) = 0.98174E-04 rms(broyden)= 0.97920E-04
rms(prec ) = 0.10765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8238
8.8819 6.0641 3.9216 2.5929 2.5929 1.7593 1.7593 1.3801 1.3801 1.1360
1.1360 1.2190 0.9931 0.9931 1.0558 1.0558 0.4542 0.4542 0.8899 0.8899
0.8493 0.8493 0.6933 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.86369950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26031701
PAW double counting = 18962.04873642 -18817.58470241
entropy T*S EENTRO = 0.03912371
eigenvalues EBANDS = -2154.87794320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47345787 eV
energy without entropy = -383.51258158 energy(sigma->0) = -383.48649911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1154644E-04 (-0.6365296E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1503267 magnetization
Broyden mixing:
rms(total) = 0.51696E-04 rms(broyden)= 0.51618E-04
rms(prec ) = 0.59395E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
8.9313 6.3749 4.2966 2.6968 2.5901 1.9863 1.4254 1.4254 1.6608 1.0989
1.0989 1.2433 1.1028 1.1028 0.9768 0.9768 0.4542 0.4542 1.0396 0.8754
0.8754 0.9184 0.6930 0.8047 0.8047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.86329119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26039022
PAW double counting = 18962.07802156 -18817.61400192
entropy T*S EENTRO = 0.03912408
eigenvalues EBANDS = -2154.87842226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47346942 eV
energy without entropy = -383.51259350 energy(sigma->0) = -383.48651078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5869739E-05 (-0.2284815E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1503267 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.26300450
-Hartree energ DENC = -21403.86124791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26028954
PAW double counting = 18962.10112532 -18817.63708291
entropy T*S EENTRO = 0.03912405
eigenvalues EBANDS = -2154.88039348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47347529 eV
energy without entropy = -383.51259934 energy(sigma->0) = -383.48651664
--------------------------------------------------------------------------------------------------------
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 -57.6082 2 -57.5342 3 -57.9029 4 -57.7098 5 -57.5890
6 -58.0402 7 -93.1808 8 -93.4569 9 -93.2778 10 -93.0008
11 -92.9535 12 -93.2372 13 -93.6052 14 -93.3087 15 -93.0392
16 -93.1909 17 -79.4816 18 -79.9115 19 -80.4074 20 -80.1580
21 -79.5528 22 -79.9389 23 -80.5136 24 -80.2919 25 -72.1616
26 -72.3471 27 -72.4907 28 -72.1735 29 -72.6793 30 -72.3708
31 -41.7153 32 -41.6361 33 -43.5300 34 -41.3454 35 -41.2919
36 -41.3742 37 -41.7177 38 -41.7735 39 -41.7016 40 -44.7560
41 -44.5842 42 -40.0393 43 -39.9412 44 -40.0048 45 -40.0032
46 -39.9144 47 -39.9882 48 -43.0605 49 -43.0784 50 -43.1841
51 -43.2031 52 -41.8390 53 -41.7399 54 -43.6370 55 -41.4916
56 -41.4269 57 -41.4876 58 -41.8237 59 -41.8768 60 -41.8102
61 -44.8251 62 -44.7289 63 -40.0663 64 -40.0419 65 -40.0986
66 -40.0669 67 -40.1498 68 -40.1643 69 -43.3406 70 -43.3007
71 -43.1446 72 -43.1665
E-fermi : -5.3369 XC(G=0): -1.0365 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0733 2.00000
2 -24.9237 2.00000
3 -24.5096 2.00000
4 -24.4185 2.00000
5 -24.2672 2.00000
6 -24.2064 2.00000
7 -23.7386 2.00000
8 -23.6841 2.00000
9 -20.8402 2.00000
10 -20.6736 2.00000
11 -20.5618 2.00000
12 -20.4908 2.00000
13 -19.8243 2.00000
14 -19.7191 2.00000
15 -17.3483 2.00000
16 -17.2522 2.00000
17 -16.8773 2.00000
18 -16.7389 2.00000
19 -16.4501 2.00000
20 -16.3443 2.00000
21 -13.7563 2.00000
22 -13.7337 2.00000
23 -13.4712 2.00000
24 -13.3357 2.00000
25 -13.0322 2.00000
26 -12.9648 2.00000
27 -12.5444 2.00000
28 -12.4222 2.00000
29 -12.4169 2.00000
30 -12.3309 2.00000
31 -11.8338 2.00000
32 -11.7564 2.00000
33 -11.7155 2.00000
34 -11.6034 2.00000
35 -11.5579 2.00000
36 -11.4726 2.00000
37 -10.7396 2.00000
38 -10.6319 2.00000
39 -10.3301 2.00000
40 -10.2822 2.00000
41 -10.0710 2.00000
42 -10.0000 2.00000
43 -9.8930 2.00000
44 -9.8199 2.00000
45 -9.8144 2.00000
46 -9.7890 2.00000
47 -9.7262 2.00000
48 -9.6587 2.00000
49 -9.5421 2.00000
50 -9.5038 2.00000
51 -9.3917 2.00000
52 -9.3470 2.00000
53 -9.2543 2.00000
54 -9.1824 2.00000
55 -9.1630 2.00000
56 -9.1116 2.00000
57 -8.8507 2.00000
58 -8.8099 2.00000
59 -8.7673 2.00000
60 -8.6970 2.00000
61 -8.6419 2.00000
62 -8.4827 2.00000
63 -8.3303 2.00000
64 -8.2571 2.00000
65 -8.2362 2.00000
66 -8.1461 2.00000
67 -8.0400 2.00000
68 -8.0115 2.00000
69 -7.8586 2.00000
70 -7.7961 2.00000
71 -7.7481 2.00000
72 -7.5593 2.00000
73 -7.4879 2.00000
74 -7.4053 2.00000
75 -7.3248 2.00000
76 -7.2517 2.00000
77 -7.2136 2.00000
78 -7.1447 2.00000
79 -7.0807 2.00000
80 -7.0151 2.00000
81 -6.8871 2.00000
82 -6.8486 2.00000
83 -6.7324 2.00000
84 -6.6466 2.00000
85 -6.2824 2.00000
86 -6.2522 2.00000
87 -6.0473 2.00001
88 -6.0324 2.00001
89 -5.8500 2.00172
90 -5.5643 2.06826
91 -5.5229 2.03258
92 -5.4708 1.89743
93 -0.9491 -0.00000
94 -0.7173 -0.00000
95 -0.5708 -0.00000
96 -0.4656 -0.00000
97 -0.2901 -0.00000
98 -0.2744 -0.00000
99 -0.1144 -0.00000
100 -0.0374 -0.00000
101 0.0331 0.00000
102 0.1843 0.00000
103 0.2110 0.00000
104 0.2383 0.00000
105 0.2903 0.00000
106 0.3475 0.00000
107 0.4092 0.00000
108 0.4260 0.00000
109 0.4765 0.00000
110 0.4926 0.00000
111 0.5320 0.00000
112 0.5760 0.00000
113 0.6145 0.00000
114 0.6630 0.00000
115 0.7110 0.00000
116 0.7154 0.00000
117 0.7457 0.00000
118 0.7726 0.00000
119 0.8211 0.00000
120 0.8398 0.00000
121 0.8551 0.00000
122 0.8839 0.00000
123 0.9138 0.00000
124 0.9261 0.00000
125 0.9923 0.00000
126 1.0154 0.00000
127 1.0580 0.00000
128 1.0710 0.00000
129 1.0921 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 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 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
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.440 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.268 -3.081 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.081 1.332 -0.013 0.156 0.085 -0.001 0.017 0.010
0.019 -0.013 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.594 -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
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3079.21081 5608.66466 6380.37533 1064.17181 1074.51884 -932.29403
Hartree 5151.00456 7633.66845 8619.18183 840.63118 911.26342 -888.63422
E(xc) -724.16296 -723.66158 -724.21301 0.67277 0.40281 0.01430
Local -10211.24972-15204.41818-17004.17409 -1862.54433 -1972.81728 1833.47419
n-local -63.50211 -63.73125 -66.33522 0.27460 0.54179 1.04711
augment 10.07542 9.31104 11.91658 -2.13827 -0.58821 -0.50100
Kinetic 2734.83420 2717.28832 2759.30503 -41.74329 -13.41108 -12.93295
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0270627 -10.1157871 -11.1807899 -0.6755371 -0.0897137 0.1734083
in kB -1.9630344 -1.8008094 -1.9904009 -0.1202589 -0.0159708 0.0308701
external PRESSURE = -1.9180816 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
-----------------------------------------------------------------------------------------------
0.924E+02 -.168E+02 0.116E+03 -.911E+02 0.166E+02 -.113E+03 -.137E+01 0.200E+00 -.338E+01 0.432E-04 0.727E-05 0.122E-04
-.228E+02 0.127E+03 -.796E+02 0.211E+02 -.124E+03 0.789E+02 0.174E+01 -.245E+01 0.777E+00 0.260E-04 0.554E-05 0.808E-04
-.379E+02 0.392E+01 0.443E+02 0.356E+02 -.207E+01 -.438E+02 0.236E+01 -.185E+01 -.477E+00 -.682E-04 0.434E-04 -.543E-05
-.678E+02 -.666E+01 0.124E+03 0.667E+02 0.517E+01 -.121E+03 0.114E+01 0.150E+01 -.330E+01 -.614E-04 -.328E-04 0.314E-04
0.757E+02 0.498E+02 -.666E+02 -.727E+02 -.499E+02 0.657E+02 -.297E+01 0.571E-01 0.912E+00 -.626E-04 -.467E-04 0.629E-04
0.116E+03 0.918E+02 0.740E+02 -.114E+03 -.916E+02 -.731E+02 -.293E+01 -.199E+00 -.839E+00 0.240E-04 0.606E-04 0.740E-04
0.146E+02 0.214E+02 -.311E+01 -.109E+02 -.215E+02 0.307E+01 -.372E+01 0.105E+00 0.421E-01 0.375E-04 -.188E-05 0.344E-04
0.109E+02 -.279E+02 0.578E+02 -.101E+02 0.245E+02 -.587E+02 -.774E+00 0.342E+01 0.893E+00 -.234E-06 -.276E-04 0.222E-04
0.176E+03 -.127E+03 -.129E+02 -.179E+03 0.129E+03 0.134E+02 0.219E+01 -.205E+01 -.558E+00 0.484E-04 0.254E-04 -.344E-04
0.928E+02 0.761E+02 -.135E+03 -.932E+02 -.770E+02 0.137E+03 0.379E+00 0.880E+00 -.222E+01 0.160E-04 0.338E-04 0.128E-05
0.638E+02 0.184E+03 -.165E+02 -.633E+02 -.186E+03 0.158E+02 -.538E+00 0.236E+01 0.691E+00 0.410E-04 0.233E-05 -.159E-03
-.435E+01 0.384E+02 0.766E+01 0.198E+01 -.408E+02 -.779E+01 0.243E+01 0.239E+01 0.141E+00 -.376E-04 -.579E-04 0.619E-04
0.114E+02 0.535E+02 0.778E+02 -.139E+02 -.515E+02 -.787E+02 0.247E+01 -.201E+01 0.923E+00 -.658E-04 0.474E-04 0.987E-04
-.233E+03 0.122E+02 -.187E+02 0.237E+03 -.122E+02 0.195E+02 -.339E+01 -.431E-01 -.855E+00 0.419E-06 -.943E-04 -.484E-04
-.165E+02 -.761E+02 -.134E+03 0.157E+02 0.766E+02 0.136E+03 0.918E+00 -.474E+00 -.224E+01 -.144E-03 -.933E-06 -.929E-05
-.125E+02 -.179E+03 0.182E+02 0.117E+02 0.180E+03 -.190E+02 0.762E+00 -.156E+01 0.965E+00 -.960E-04 0.630E-04 -.110E-03
0.113E+03 -.187E+03 -.278E+03 -.138E+03 0.186E+03 0.306E+03 0.251E+02 0.149E+01 -.286E+02 0.879E-04 -.584E-04 0.635E-04
0.147E+03 -.378E+01 0.473E+02 -.146E+03 -.612E+01 -.583E+02 -.111E+01 0.992E+01 0.110E+02 0.155E-04 -.190E-04 0.431E-04
-.593E+01 -.254E+03 -.163E+03 -.232E+02 0.246E+03 0.181E+03 0.291E+02 0.792E+01 -.173E+02 0.375E-04 -.458E-04 0.213E-04
0.851E+02 -.236E+03 0.243E+03 -.121E+03 0.247E+03 -.250E+03 0.355E+02 -.117E+02 0.727E+01 0.300E-04 -.143E-03 0.560E-04
-.227E+03 0.145E+03 -.255E+03 0.245E+03 -.128E+03 0.284E+03 -.179E+02 -.173E+02 -.290E+02 -.626E-04 -.876E-04 0.146E-03
-.997E+02 -.572E+02 0.225E+02 0.874E+02 0.683E+02 -.287E+02 0.123E+02 -.110E+02 0.628E+01 -.453E-04 -.530E-04 0.264E-04
-.979E+02 0.256E+03 -.139E+03 0.103E+03 -.232E+03 0.164E+03 -.482E+01 -.246E+02 -.251E+02 -.941E-04 0.708E-04 0.123E-03
-.205E+03 0.184E+03 0.205E+03 0.239E+03 -.195E+03 -.191E+03 -.334E+02 0.104E+02 -.143E+02 -.142E-03 0.921E-04 0.123E-03
0.131E+03 0.636E+02 -.546E+02 -.131E+03 -.652E+02 0.552E+02 -.271E+00 0.154E+01 -.613E+00 0.762E-04 -.132E-04 -.127E-03
0.105E+03 0.132E+03 0.161E+03 -.103E+03 -.148E+03 -.158E+03 -.236E+01 0.152E+02 -.264E+01 0.140E-04 -.235E-04 0.555E-04
0.210E+03 -.305E+02 -.701E+02 -.209E+03 0.209E+02 0.794E+02 -.324E+00 0.961E+01 -.930E+01 0.634E-04 -.288E-05 -.100E-03
-.113E+03 -.980E+02 -.413E+02 0.113E+03 0.989E+02 0.414E+02 -.629E+00 -.831E+00 -.161E+00 -.101E-03 -.463E-05 -.114E-03
-.845E+02 -.131E+03 0.179E+03 0.767E+02 0.144E+03 -.179E+03 0.796E+01 -.137E+02 -.143E+00 -.836E-04 0.366E-04 -.691E-04
-.174E+03 -.932E+02 -.125E+03 0.164E+03 0.970E+02 0.136E+03 0.101E+02 -.383E+01 -.108E+02 -.884E-04 -.483E-04 -.121E-03
0.209E+02 0.431E+02 0.690E+02 -.210E+02 -.469E+02 -.726E+02 0.117E+00 0.384E+01 0.360E+01 0.106E-04 0.591E-05 -.436E-06
0.661E+02 -.539E+02 0.447E+02 -.697E+02 0.574E+02 -.463E+02 0.359E+01 -.353E+01 0.162E+01 0.234E-04 -.143E-04 0.860E-05
-.384E+02 -.851E+02 -.290E+02 0.442E+02 0.905E+02 0.276E+02 -.579E+01 -.538E+01 0.143E+01 0.155E-04 -.107E-04 0.398E-05
0.332E+01 0.721E+02 0.265E+02 -.380E+01 -.762E+02 -.300E+02 0.483E+00 0.404E+01 0.350E+01 0.431E-05 0.181E-05 0.176E-04
0.130E+02 0.440E+02 -.724E+02 -.148E+02 -.458E+02 0.772E+02 0.185E+01 0.179E+01 -.474E+01 0.113E-04 -.283E-05 0.245E-04
-.520E+02 0.155E+02 -.315E+02 0.572E+02 -.145E+02 0.322E+02 -.521E+01 -.102E+01 -.653E+00 0.295E-05 0.251E-06 0.253E-04
-.497E+02 -.353E+02 0.794E+01 0.544E+02 0.379E+02 -.796E+01 -.470E+01 -.257E+01 0.197E-01 -.226E-04 0.738E-05 -.268E-05
0.255E+01 0.318E+02 0.660E+02 -.275E+01 -.348E+02 -.705E+02 0.160E+00 0.301E+01 0.441E+01 -.161E-04 0.110E-04 -.104E-04
-.587E+01 0.322E+02 -.430E+02 0.600E+01 -.355E+02 0.473E+02 -.204E+00 0.339E+01 -.425E+01 -.158E-04 0.100E-04 0.903E-05
-.719E+02 -.920E+02 -.363E+02 0.782E+02 0.971E+02 0.378E+02 -.637E+01 -.509E+01 -.151E+01 0.390E-05 -.771E-05 0.662E-05
-.719E+02 -.486E+02 0.717E+02 0.790E+02 0.503E+02 -.755E+02 -.715E+01 -.164E+01 0.385E+01 0.136E-04 -.260E-04 0.713E-05
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.404E+02 0.310E+00 -.192E+01 -.241E+01 0.148E-04 -.762E-05 -.400E-05
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 0.365E-05 -.190E-04 0.581E-05
0.327E+02 0.507E+02 -.233E+02 -.335E+02 -.536E+02 0.236E+02 0.820E+00 0.299E+01 -.283E+00 0.291E-04 0.171E-04 -.162E-04
0.256E+01 -.330E+01 -.555E+02 -.112E+01 0.430E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.334E-04 0.240E-06 -.451E-05
-.180E+02 0.495E+02 -.140E+02 0.209E+02 -.504E+02 0.148E+02 -.284E+01 0.908E+00 -.781E+00 -.431E-05 0.979E-05 -.817E-05
0.399E+02 0.565E+02 -.510E+01 -.419E+02 -.588E+02 0.573E+01 0.205E+01 0.225E+01 -.629E+00 0.294E-04 0.310E-04 -.208E-04
-.346E+02 -.108E+02 0.612E+02 0.403E+02 0.141E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 -.423E-04 -.204E-04 0.335E-04
0.838E+02 0.131E+01 0.624E+02 -.898E+02 0.972E-01 -.660E+02 0.603E+01 -.140E+01 0.365E+01 0.523E-04 -.281E-05 0.434E-04
0.338E+02 -.776E+02 -.371E+02 -.339E+02 0.844E+02 0.397E+02 0.670E-01 -.673E+01 -.262E+01 0.883E-05 -.305E-04 -.336E-04
0.838E+02 0.417E+01 0.468E+02 -.886E+02 -.506E+01 -.521E+02 0.487E+01 0.890E+00 0.524E+01 0.280E-04 0.134E-04 0.421E-06
0.186E+02 -.344E+02 0.681E+02 -.213E+02 0.375E+02 -.713E+02 0.273E+01 -.305E+01 0.329E+01 -.179E-04 0.267E-05 0.190E-05
-.834E+02 -.462E+01 0.440E+02 0.884E+02 0.513E+01 -.454E+02 -.506E+01 -.512E+00 0.143E+01 -.222E-04 -.170E-05 0.133E-04
-.319E+02 0.102E+03 -.195E+02 0.317E+02 -.109E+03 0.175E+02 0.274E+00 0.782E+01 0.200E+01 -.127E-04 0.986E-05 0.281E-04
0.369E+02 -.150E+02 0.302E+02 -.397E+02 0.183E+02 -.336E+02 0.286E+01 -.328E+01 0.329E+01 -.179E-04 0.351E-06 0.323E-05
0.119E+02 -.828E+01 -.750E+02 -.121E+02 0.104E+02 0.800E+02 0.221E+00 -.214E+01 -.495E+01 -.179E-04 -.948E-05 0.295E-04
0.443E+02 0.627E+02 -.200E+02 -.468E+02 -.676E+02 0.202E+02 0.254E+01 0.475E+01 -.219E+00 -.105E-04 -.110E-04 0.222E-04
0.371E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.339E+00 0.866E-05 0.197E-04 0.176E-04
0.359E+02 -.721E+01 0.681E+02 -.373E+02 0.955E+01 -.727E+02 0.142E+01 -.233E+01 0.459E+01 -.199E-05 0.231E-04 0.621E-05
0.577E+02 0.387E+01 -.235E+02 -.607E+02 -.165E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 -.737E-06 0.170E-04 0.218E-04
-.218E+02 0.127E+03 -.137E+02 0.226E+02 -.135E+03 0.136E+02 -.776E+00 0.826E+01 0.888E-01 -.106E-04 0.150E-04 0.264E-04
0.159E+02 0.302E+02 0.111E+03 -.191E+02 -.311E+02 -.119E+03 0.318E+01 0.810E+00 0.764E+01 -.342E-04 0.818E-05 -.277E-04
-.571E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.155E-05 -.268E-04 -.566E-05
-.698E+02 0.195E+01 0.335E+02 0.717E+02 -.197E+01 -.359E+02 -.198E+01 0.222E-01 0.237E+01 -.801E-08 -.767E-06 -.458E-05
0.112E+02 -.516E+02 -.265E+02 -.129E+02 0.541E+02 0.267E+02 0.168E+01 -.254E+01 -.275E+00 -.435E-04 0.102E-04 -.137E-04
0.113E+01 0.139E+02 -.521E+02 -.215E+01 -.161E+02 0.540E+02 0.103E+01 0.218E+01 -.195E+01 -.392E-04 -.212E-04 0.243E-05
0.250E+02 -.349E+02 0.140E+01 -.280E+02 0.349E+02 -.117E+01 0.298E+01 0.102E-01 -.240E+00 -.205E-04 0.882E-05 -.105E-04
-.230E+02 -.647E+02 0.669E+00 0.240E+02 0.675E+02 -.136E+00 -.102E+01 -.286E+01 -.545E+00 -.226E-04 -.389E-05 -.153E-04
0.185E+02 0.327E+02 0.659E+02 -.220E+02 -.379E+02 -.691E+02 0.346E+01 0.533E+01 0.320E+01 -.162E-04 0.116E-04 -.748E-05
-.891E+02 -.246E+02 0.532E+02 0.955E+02 0.252E+02 -.557E+02 -.657E+01 -.550E+00 0.258E+01 -.253E-04 -.839E-06 0.231E-05
-.786E+02 0.420E+02 -.382E+02 0.833E+02 -.474E+02 0.402E+02 -.454E+01 0.531E+01 -.204E+01 0.142E-05 -.300E-04 -.150E-04
-.674E+02 -.733E+02 0.139E+02 0.711E+02 0.791E+02 -.168E+02 -.360E+01 -.567E+01 0.283E+01 -.630E-05 0.595E-05 -.290E-04
-----------------------------------------------------------------------------------------------
-.424E+02 0.223E+02 0.925E+02 -.142E-12 -.426E-13 -.391E-13 0.424E+02 -.223E+02 -.925E+02 -.719E-03 -.281E-03 0.371E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69943 10.81162 6.34098 -0.004577 0.008557 -0.007123
11.07757 8.63213 8.53740 0.004055 0.000106 -0.002059
13.82077 10.51331 6.18204 0.050851 -0.009233 -0.009207
17.55929 6.84200 4.63801 0.007909 0.009533 -0.007766
15.64561 7.67683 6.94398 0.009654 -0.036760 -0.000816
15.25394 4.84769 4.01452 0.004320 0.005306 0.002306
10.12826 10.15139 8.00622 -0.067639 -0.024713 -0.001424
12.35284 11.65983 6.27639 -0.043123 0.019754 0.000536
6.97016 9.82419 8.34600 -0.060176 -0.014561 0.019981
5.30059 8.16294 10.19615 -0.002471 0.004684 -0.016420
6.84974 6.84906 7.85812 -0.008503 0.014565 0.004995
17.41711 7.51135 6.39340 0.056423 -0.069515 0.001732
17.08078 5.06086 4.36876 0.008616 -0.023150 -0.001262
19.40779 9.91048 6.89656 -0.023033 -0.058839 0.031872
19.13609 12.08439 8.95779 0.109346 0.038533 0.099295
18.22560 12.60398 6.11771 -0.048056 0.027204 0.100975
10.22573 11.35648 9.13498 0.021035 0.024280 0.001616
8.53845 9.71227 7.88732 0.120407 0.017488 -0.015871
12.40504 12.54157 7.70472 -0.016791 0.023439 0.022844
12.36510 12.67368 4.95937 -0.027411 0.055893 -0.037396
18.27696 6.53093 7.41286 0.035585 0.014789 0.003939
18.09431 9.01315 6.46685 0.037469 0.054293 0.005376
17.53960 4.28731 5.78271 -0.000870 0.016941 -0.006705
17.97256 4.31988 3.17048 0.002042 0.010165 0.022180
6.38166 8.24916 8.81804 -0.000981 0.005018 0.002155
6.88565 7.09785 6.15455 0.010399 0.001517 0.002278
3.87488 9.12964 10.08812 0.011930 0.007478 0.014793
18.94150 11.53068 7.30283 -0.017764 -0.000569 -0.066440
18.55523 12.22301 4.47218 0.159702 -0.143276 -0.208029
20.72398 12.48051 9.50258 -0.325223 -0.052495 0.022540
10.68619 10.00303 5.59018 0.005319 0.004006 0.002321
9.95143 11.55430 6.01062 -0.019724 -0.002453 -0.000582
10.93944 11.99996 8.93928 -0.018627 -0.016945 0.004301
10.97775 7.81207 7.81000 -0.000641 -0.001817 0.001488
10.69736 8.27082 9.50486 -0.000045 -0.001541 0.002426
12.14912 8.85155 8.66160 -0.005331 -0.001644 -0.001254
14.78057 11.05566 6.17311 -0.027299 0.034472 -0.001169
13.78247 9.89473 5.27107 -0.038695 0.039341 -0.002434
13.85052 9.83037 7.04248 -0.064765 0.061321 0.012416
13.16193 13.12870 7.85810 0.002445 0.008424 0.001574
13.21667 12.84854 4.52979 -0.002834 0.005249 0.003588
6.79745 10.73697 9.51634 -0.002590 0.002406 -0.000313
6.20523 10.35521 7.18041 -0.005869 0.003736 -0.005353
4.91396 6.72871 10.31788 0.001963 0.000808 0.005250
5.99180 8.64970 11.42416 0.004539 0.004962 0.006618
8.22708 6.41558 8.23214 0.006761 -0.004413 -0.002957
5.85564 5.78122 8.16307 -0.000889 -0.004027 0.000015
7.67921 7.57684 5.73541 -0.003648 0.000519 -0.001703
6.03154 7.31031 5.64455 -0.009559 0.005804 -0.005792
3.86957 10.08171 10.44463 0.000500 -0.006585 -0.006657
3.19507 9.01025 9.34151 -0.001694 0.000360 -0.001442
16.97687 7.47692 3.94805 0.002644 -0.000655 0.003720
18.61917 6.94439 4.34371 -0.003760 -0.000769 0.000306
18.22850 5.58891 7.15037 0.005254 -0.025727 -0.003365
15.07665 8.33182 6.27452 0.027557 -0.035794 -0.052845
15.60266 8.11465 7.95180 0.013293 -0.011563 0.041933
15.13593 6.70442 6.97823 0.010430 -0.093019 0.023959
14.97425 3.78564 3.94488 0.005163 -0.007534 0.002655
14.97650 5.33081 3.06397 -0.004399 -0.001988 0.000589
14.64130 5.30551 4.80573 -0.000174 -0.003620 0.004343
17.61988 3.32054 5.74910 0.007094 -0.004795 -0.004137
17.57639 4.23969 2.28987 -0.004531 -0.001092 -0.014935
20.06787 9.33465 8.10732 -0.006219 0.006860 -0.019481
20.35883 9.90230 5.74757 0.003551 0.002412 -0.017508
18.31101 13.32692 9.05879 0.005061 -0.015006 -0.017897
18.64557 11.02497 9.88542 0.002830 0.002579 -0.026435
16.73225 12.58794 6.23254 0.009522 0.003140 -0.002632
18.73374 13.98148 6.38946 -0.002172 -0.011865 -0.012571
18.06643 11.44808 4.02213 0.042704 0.106371 0.059005
19.50859 12.29039 4.10822 -0.178079 -0.003721 0.077038
21.35956 11.73818 9.77047 0.121296 -0.115509 0.041268
21.22677 13.25991 9.09631 0.120489 0.152878 -0.072240
-----------------------------------------------------------------------------------
total drift: 0.012431 0.044729 0.000410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4734752887 eV
energy without entropy= -383.5125993432 energy(sigma->0) = -383.48651664
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194
3 0.673 1.507 0.017 2.197
4 0.672 1.491 0.013 2.176
5 0.673 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.963 0.320 1.955
9 0.675 0.966 0.273 1.913
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 1.965
13 0.672 0.958 0.317 1.947
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 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 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.241 0.014 3.218
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 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 0.160 0.004 0.000 0.164
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 0.167
--------------------------------------------------
tot 33.10 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 302.763
User time (sec): 298.748
System time (sec): 4.015
Elapsed time (sec): 302.835
Maximum memory used (kb): 2853228.
Average memory used (kb): N/A
Minor page faults: 239799
Major page faults: 0
Voluntary context switches: 3295