iterations/neb0_image09_iter20_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
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 2025.07.01 02:05:35
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.538- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.599 0.615- 39 1.62 94 1.62 99 1.63 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.657 0.653- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.218 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.624 0.485 0.722- 95 1.63 100 1.65 92 1.65 101 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.189 0.553- 3 1.64 7 1.66
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.192 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.375 0.688 0.561- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.934 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.147 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.572 0.664- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.675- 117 0.98 10 1.62
95 0.563 0.337 0.701- 30 1.61 31 1.63
96 0.545 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.756 0.434 0.760- 115 0.96 31 1.65
101 0.527 0.572 0.767- 116 0.96 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.107 0.618 0.654- 99 0.98
115 0.829 0.500 0.766- 100 0.96
116 0.551 0.558 0.806- 101 0.96
117 0.372 0.686 0.704- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304332920 0.089430840 0.609396440
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341112920 0.351725690 0.537722390
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318316750 0.599051250 0.614960830
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339533500 0.840737600 0.538752180
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812519080 0.122080920 0.616672440
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831522100 0.353789380 0.536169850
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814334150 0.656716350 0.653082520
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834676100 0.856582280 0.545176950
0.964311660 0.388803960 0.650547470
0.544883460 0.217706690 0.653692680
0.623774090 0.484709340 0.721518900
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307482400 0.189045290 0.552894740
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354024200 0.443003580 0.596117500
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191603460 0.405925170 0.514731390
0.260968990 0.073721060 0.356579720
0.150866360 0.075576420 0.636865740
0.007642540 0.148162020 0.336411780
0.895829130 0.231643950 0.657621320
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374537570 0.688176330 0.560625630
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371864730 0.942988760 0.592071330
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180834240 0.867910060 0.519862840
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.934252010 0.545912520 0.677097780
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781197170 0.200159910 0.555797780
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914392450 0.430373220 0.586303590
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699692980 0.437271830 0.514718970
0.752439570 0.100971920 0.360115750
0.667754820 0.096298680 0.651605220
0.501895550 0.189427200 0.338209490
0.395044860 0.147480890 0.663378770
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.824003450 0.719024960 0.586825350
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885412260 0.978742150 0.593419410
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687251710 0.908850500 0.519486360
0.769855280 0.625497020 0.360065400
0.671161450 0.571691840 0.664179880
0.513820880 0.684917630 0.334504850
0.399050070 0.618745690 0.675024740
0.562856100 0.336738680 0.700750730
0.544583040 0.277236290 0.587644090
0.831669340 0.782353730 0.699399820
0.120965910 0.364867350 0.671878260
0.159638700 0.650576900 0.621776510
0.756460980 0.434373720 0.759744480
0.526730950 0.571945250 0.767186690
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613975920 0.233098420 0.563244990
0.081267130 0.018416240 0.618357980
0.770195730 0.860450130 0.695455770
0.145852130 0.267339160 0.672630150
0.106654750 0.617553680 0.654392470
0.828987180 0.499779930 0.766165990
0.550839740 0.557686490 0.806382710
0.372014280 0.686446990 0.703902040
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
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.217E-26a.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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30433292 0.08943084 0.60939644
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34111292 0.35172569 0.53772239
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31831675 0.59905125 0.61496083
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33953350 0.84073760 0.53875218
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81251908 0.12208092 0.61667244
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83152210 0.35378938 0.53616985
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81433415 0.65671635 0.65308252
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83467610 0.85658228 0.54517695
0.96431166 0.38880396 0.65054747
0.54488346 0.21770669 0.65369268
0.62377409 0.48470934 0.72151890
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30748240 0.18904529 0.55289474
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35402420 0.44300358 0.59611750
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19160346 0.40592517 0.51473139
0.26096899 0.07372106 0.35657972
0.15086636 0.07557642 0.63686574
0.00764254 0.14816202 0.33641178
0.89582913 0.23164395 0.65762132
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37453757 0.68817633 0.56062563
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37186473 0.94298876 0.59207133
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18083424 0.86791006 0.51986284
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93425201 0.54591252 0.67709778
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78119717 0.20015991 0.55579778
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91439245 0.43037322 0.58630359
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69969298 0.43727183 0.51471897
0.75243957 0.10097192 0.36011575
0.66775482 0.09629868 0.65160522
0.50189555 0.18942720 0.33820949
0.39504486 0.14748089 0.66337877
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82400345 0.71902496 0.58682535
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88541226 0.97874215 0.59341941
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68725171 0.90885050 0.51948636
0.76985528 0.62549702 0.36006540
0.67116145 0.57169184 0.66417988
0.51382088 0.68491763 0.33450485
0.39905007 0.61874569 0.67502474
0.56285610 0.33673868 0.70075073
0.54458304 0.27723629 0.58764409
0.83166934 0.78235373 0.69939982
0.12096591 0.36486735 0.67187826
0.15963870 0.65057690 0.62177651
0.75646098 0.43437372 0.75974448
0.52673095 0.57194525 0.76718669
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61397592 0.23309842 0.56324499
0.08126713 0.01841624 0.61835798
0.77019573 0.86045013 0.69545577
0.14585213 0.26733916 0.67263015
0.10665475 0.61755368 0.65439247
0.82898718 0.49977993 0.76616599
0.55083974 0.55768649 0.80638271
0.37201428 0.68644699 0.70390204
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96551736 0.87144272 14.27674479
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32391345 3.42732768 12.59758808
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10178027 5.83734708 14.40710554
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30852307 8.19241621 12.62171367
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91744592 1.18959555 14.44720459
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10261743 3.44743693 12.56121567
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93513254 6.39925426 15.30020829
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13335101 8.34681184 12.77223113
9.39656139 3.78863020 15.24081795
5.30951880 2.12140365 15.31450293
6.07825434 4.72316292 16.90351390
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99620690 1.84211780 12.95304104
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44972509 4.31676864 13.96565003
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86704543 3.95546475 12.05896229
2.54296535 0.71836160 8.35383557
1.47009009 0.73644082 14.92028676
0.07447136 1.44373813 7.88134753
8.72924571 2.25721277 15.40654185
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64961393 6.70581038 13.13415786
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62356893 9.18878423 13.87085766
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76210670 8.45719336 12.17918026
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.10365055 5.31954629 15.86283012
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61223521 1.95042221 13.02105253
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91013264 4.19369438 13.73573289
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81803230 4.26091664 12.05867132
7.33201195 0.98390270 8.43667655
6.50681665 0.93836515 15.26559858
4.89063085 1.84583925 7.92346370
3.84944353 1.43710099 15.54142554
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02935330 7.00640930 13.74795652
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62774039 9.53717671 13.90244004
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69680058 8.85613010 12.17036021
7.50171620 6.09504312 8.43549697
6.54001194 5.57074823 15.56019369
5.00683508 6.67405656 7.83667258
3.88847158 6.02925600 15.81426360
5.48464995 3.28128945 16.41696386
5.30659141 2.70147913 13.76713769
8.10405218 7.62350510 16.38531518
1.17873054 3.55538422 15.74054887
1.55557058 6.33942950 14.56678111
7.37119786 4.23267653 17.79905056
5.13263493 5.57321754 17.97340427
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.98277784 2.27138560 13.19552339
0.79189292 0.17945374 14.48669288
7.50503366 8.38450141 16.29291523
1.42122983 2.60503832 15.75816391
1.03927801 6.01764068 15.33089738
8.07791636 4.87001557 17.94949164
5.36755870 5.43427562 18.89167609
3.62502619 6.68895913 16.49079174
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235791E+04 (-0.2386219E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -76255.09762721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85068667
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01491791
eigenvalues EBANDS = -1929.89618280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.79103169 eV
energy without entropy = 4235.77611378 energy(sigma->0) = 4235.78605905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662394E+04 (-0.4561924E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -76255.09762721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85068667
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01397790
eigenvalues EBANDS = -6592.28927676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.60300229 eV
energy without entropy = -426.61698018 energy(sigma->0) = -426.60766158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161913E+03 (-0.5140022E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -76255.09762721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85068667
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18275802
eigenvalues EBANDS = -7108.64931179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79425719 eV
energy without entropy = -942.97701521 energy(sigma->0) = -942.85517653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237431E+02 (-0.1232867E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -76255.09762721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85068667
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18673567
eigenvalues EBANDS = -7121.02759832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.16856607 eV
energy without entropy = -955.35530174 energy(sigma->0) = -955.23081129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4074725E+00 (-0.4069337E+00)
number of electron 560.0000449 magnetization
augmentation part 51.8793742 magnetization
Broyden mixing:
rms(total) = 0.81200E+01 rms(broyden)= 0.81144E+01
rms(prec ) = 0.84326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -76255.09762721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85068667
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18650501
eigenvalues EBANDS = -7121.43484014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57603856 eV
energy without entropy = -955.76254357 energy(sigma->0) = -955.63820690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1079969E+03 (-0.4716327E+02)
number of electron 560.0000374 magnetization
augmentation part 42.2374701 magnetization
Broyden mixing:
rms(total) = 0.37586E+01 rms(broyden)= 0.37562E+01
rms(prec ) = 0.37920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -77576.88175196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.69950988
PAW double counting = 45879.70327288 -45483.05879794
entropy T*S EENTRO = 0.06393137
eigenvalues EBANDS = -5751.68178261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57912668 eV
energy without entropy = -847.64305805 energy(sigma->0) = -847.60043714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5505268E+00 (-0.1465995E+01)
number of electron 560.0000371 magnetization
augmentation part 41.5589244 magnetization
Broyden mixing:
rms(total) = 0.14744E+01 rms(broyden)= 0.14741E+01
rms(prec ) = 0.15046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
1.2828 1.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -77795.80262709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.82251380
PAW double counting = 65463.54183631 -65066.57045442
entropy T*S EENTRO = 0.10714477
eigenvalues EBANDS = -5543.70350492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02859986 eV
energy without entropy = -847.13574463 energy(sigma->0) = -847.06431479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3358745E+00 (-0.1816678E+00)
number of electron 560.0000377 magnetization
augmentation part 41.7722684 magnetization
Broyden mixing:
rms(total) = 0.61104E+00 rms(broyden)= 0.61095E+00
rms(prec ) = 0.63086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
1.0681 1.0681 2.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -77909.70841500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.85794309
PAW double counting = 75716.96862744 -75320.03518521
entropy T*S EENTRO = 0.04551902
eigenvalues EBANDS = -5433.39770644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69272540 eV
energy without entropy = -846.73824441 energy(sigma->0) = -846.70789840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.7360591E-01 (-0.7843801E-01)
number of electron 560.0000376 magnetization
augmentation part 41.7030546 magnetization
Broyden mixing:
rms(total) = 0.14712E+00 rms(broyden)= 0.14693E+00
rms(prec ) = 0.16100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
2.4669 1.1206 1.1206 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78034.84560274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.99227109
PAW double counting = 82752.38658654 -82355.99537868
entropy T*S EENTRO = 0.03566812
eigenvalues EBANDS = -5312.76915550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61911949 eV
energy without entropy = -846.65478761 energy(sigma->0) = -846.63100886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.2412552E-01 (-0.1536033E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6714281 magnetization
Broyden mixing:
rms(total) = 0.11694E+00 rms(broyden)= 0.11671E+00
rms(prec ) = 0.12909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.5019 1.1780 1.1067 0.7629 0.7629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78064.39694320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97130725
PAW double counting = 83133.07317302 -82736.69985179
entropy T*S EENTRO = 0.05338221
eigenvalues EBANDS = -5284.17255314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59499397 eV
energy without entropy = -846.64837617 energy(sigma->0) = -846.61278804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.1132515E-01 (-0.4831382E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6688499 magnetization
Broyden mixing:
rms(total) = 0.10832E+00 rms(broyden)= 0.10777E+00
rms(prec ) = 0.12284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.5321 1.4388 1.0367 0.9995 0.9995 0.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78076.36234948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15859417
PAW double counting = 83021.36862874 -82624.95131126
entropy T*S EENTRO = 0.07725955
eigenvalues EBANDS = -5272.45098223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58366882 eV
energy without entropy = -846.66092838 energy(sigma->0) = -846.60942201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.2777509E-01 (-0.2734905E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6688465 magnetization
Broyden mixing:
rms(total) = 0.79504E-01 rms(broyden)= 0.79015E-01
rms(prec ) = 0.10078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.4815 1.8668 1.0003 1.0003 0.7735 0.7735 0.3136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78087.41989544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34236276
PAW double counting = 82773.17624724 -82376.69505837
entropy T*S EENTRO = 0.11148104
eigenvalues EBANDS = -5261.64752265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55589373 eV
energy without entropy = -846.66737477 energy(sigma->0) = -846.59305408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.1590342E-01 (-0.9490004E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6658946 magnetization
Broyden mixing:
rms(total) = 0.67504E-01 rms(broyden)= 0.66980E-01
rms(prec ) = 0.77711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
2.5201 1.6910 0.9268 0.9268 0.9875 0.8034 0.4090 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78095.05020536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41140348
PAW double counting = 82601.88128368 -82205.37060068
entropy T*S EENTRO = 0.13271998
eigenvalues EBANDS = -5254.12108311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53999031 eV
energy without entropy = -846.67271029 energy(sigma->0) = -846.58423030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.2352022E-02 (-0.3222264E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6667889 magnetization
Broyden mixing:
rms(total) = 0.42175E-01 rms(broyden)= 0.41841E-01
rms(prec ) = 0.57955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
2.4868 2.1365 1.0031 1.0031 0.9754 0.9754 0.4047 0.4047 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78099.94202553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45200386
PAW double counting = 82613.79539355 -82217.27570711
entropy T*S EENTRO = 0.13523472
eigenvalues EBANDS = -5249.27902948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53763829 eV
energy without entropy = -846.67287301 energy(sigma->0) = -846.58271653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.1134800E-02 (-0.5402628E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6686117 magnetization
Broyden mixing:
rms(total) = 0.82885E-01 rms(broyden)= 0.82377E-01
rms(prec ) = 0.10179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
2.5441 1.6885 1.1713 1.1713 1.0450 0.7871 0.4495 0.4495 0.3151 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78108.02657524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52203670
PAW double counting = 82485.73313242 -82089.18133149
entropy T*S EENTRO = 0.13904851
eigenvalues EBANDS = -5241.30157568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53877309 eV
energy without entropy = -846.67782159 energy(sigma->0) = -846.58512259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.8031000E-02 (-0.2810818E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6670889 magnetization
Broyden mixing:
rms(total) = 0.22900E-01 rms(broyden)= 0.22246E-01
rms(prec ) = 0.32210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0591
2.5467 2.2638 1.3283 1.3283 1.0292 1.0292 0.5878 0.5878 0.4590 0.2919
0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78109.66849328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53188256
PAW double counting = 82542.94839682 -82146.40478968
entropy T*S EENTRO = 0.13909129
eigenvalues EBANDS = -5239.65332148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53074209 eV
energy without entropy = -846.66983338 energy(sigma->0) = -846.57710585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1369269E-02 (-0.1434833E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6672110 magnetization
Broyden mixing:
rms(total) = 0.31123E-01 rms(broyden)= 0.31003E-01
rms(prec ) = 0.42571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.6126 2.6126 1.2546 1.2546 1.0686 1.0686 0.7208 0.7208 0.4803 0.4803
0.2956 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78126.47325008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63808447
PAW double counting = 82397.80267526 -82001.22152724
entropy T*S EENTRO = 0.14417999
eigenvalues EBANDS = -5222.99876544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53211136 eV
energy without entropy = -846.67629135 energy(sigma->0) = -846.58017135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1045418E-02 (-0.7166829E-03)
number of electron 560.0000375 magnetization
augmentation part 41.6649908 magnetization
Broyden mixing:
rms(total) = 0.31286E-01 rms(broyden)= 0.31251E-01
rms(prec ) = 0.41711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.6107 2.6107 1.4716 1.4716 1.0700 1.0700 0.7628 0.7628 0.5355 0.4858
0.4858 0.2959 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78133.62826904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67172809
PAW double counting = 82344.69846369 -81948.10386469
entropy T*S EENTRO = 0.14496346
eigenvalues EBANDS = -5215.89266999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53315677 eV
energy without entropy = -846.67812024 energy(sigma->0) = -846.58147793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9516939E-04 (-0.3242904E-03)
number of electron 560.0000375 magnetization
augmentation part 41.6657131 magnetization
Broyden mixing:
rms(total) = 0.17381E-01 rms(broyden)= 0.17279E-01
rms(prec ) = 0.22481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.8027 2.5515 1.7309 1.7309 1.0806 1.0806 0.8025 0.8025 0.6073 0.6073
0.4858 0.4858 0.2956 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78137.90382891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67049880
PAW double counting = 82358.05394297 -81961.45605846
entropy T*S EENTRO = 0.14463494
eigenvalues EBANDS = -5211.61893298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53325194 eV
energy without entropy = -846.67788688 energy(sigma->0) = -846.58146359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2823052E-02 (-0.2977088E-03)
number of electron 560.0000375 magnetization
augmentation part 41.6670095 magnetization
Broyden mixing:
rms(total) = 0.10919E-01 rms(broyden)= 0.10689E-01
rms(prec ) = 0.14109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
3.0921 2.5604 1.4908 1.4908 1.3460 1.0818 0.9122 0.9122 0.8994 0.6017
0.4850 0.4850 0.4510 0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78145.22897322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68589391
PAW double counting = 82373.12473136 -81976.52343559
entropy T*S EENTRO = 0.14612773
eigenvalues EBANDS = -5204.31691089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53607500 eV
energy without entropy = -846.68220273 energy(sigma->0) = -846.58478424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2173494E-02 (-0.1533134E-03)
number of electron 560.0000375 magnetization
augmentation part 41.6669267 magnetization
Broyden mixing:
rms(total) = 0.88272E-02 rms(broyden)= 0.88049E-02
rms(prec ) = 0.11262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
3.7789 2.6123 1.6257 1.6257 1.6671 1.0283 0.9819 0.9819 0.7635 0.7635
0.6453 0.4853 0.4853 0.4501 0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78150.07213671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70632814
PAW double counting = 82379.23560952 -81982.63487885
entropy T*S EENTRO = 0.14723484
eigenvalues EBANDS = -5199.49689713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53824849 eV
energy without entropy = -846.68548333 energy(sigma->0) = -846.58732677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2804179E-02 (-0.1007618E-03)
number of electron 560.0000375 magnetization
augmentation part 41.6654288 magnetization
Broyden mixing:
rms(total) = 0.66055E-02 rms(broyden)= 0.65225E-02
rms(prec ) = 0.88691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
4.2721 2.5987 2.0531 1.5587 1.5587 0.9602 0.9602 0.9137 0.9137 0.7778
0.7778 0.7034 0.4827 0.4827 0.4512 0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78155.28866532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72312341
PAW double counting = 82386.97286545 -81990.37416942
entropy T*S EENTRO = 0.14784758
eigenvalues EBANDS = -5194.29854605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54105267 eV
energy without entropy = -846.68890025 energy(sigma->0) = -846.59033520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1093915E-02 (-0.4367961E-04)
number of electron 560.0000375 magnetization
augmentation part 41.6654773 magnetization
Broyden mixing:
rms(total) = 0.30761E-02 rms(broyden)= 0.30433E-02
rms(prec ) = 0.38215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
4.6248 2.5938 2.2671 1.7663 1.7663 1.0131 1.0131 0.9630 0.9630 0.7837
0.7837 0.8053 0.6051 0.4840 0.4840 0.4572 0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78157.16498691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72400417
PAW double counting = 82398.87554110 -82002.27720605
entropy T*S EENTRO = 0.14773177
eigenvalues EBANDS = -5192.42372235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54214658 eV
energy without entropy = -846.68987835 energy(sigma->0) = -846.59139051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1107011E-02 (-0.1697047E-04)
number of electron 560.0000375 magnetization
augmentation part 41.6654378 magnetization
Broyden mixing:
rms(total) = 0.17849E-02 rms(broyden)= 0.17771E-02
rms(prec ) = 0.25898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
5.9637 2.6658 2.4201 1.7136 1.7136 1.0229 1.0229 1.0552 1.0552 0.7596
0.7596 0.8247 0.8247 0.6510 0.4838 0.4838 0.4549 0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78158.92499329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72708780
PAW double counting = 82408.63439670 -82012.03774951
entropy T*S EENTRO = 0.14788219
eigenvalues EBANDS = -5190.66636917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54325359 eV
energy without entropy = -846.69113578 energy(sigma->0) = -846.59254766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.6114696E-03 (-0.6197618E-05)
number of electron 560.0000375 magnetization
augmentation part 41.6653334 magnetization
Broyden mixing:
rms(total) = 0.21717E-02 rms(broyden)= 0.21685E-02
rms(prec ) = 0.28893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
6.6163 2.8250 2.5396 1.6893 1.6893 1.6021 1.0005 1.0005 1.0170 1.0170
0.7656 0.7656 0.8131 0.8131 0.6292 0.4838 0.4838 0.4553 0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78160.03652669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72751353
PAW double counting = 82412.13564964 -82015.53970835
entropy T*S EENTRO = 0.14779215
eigenvalues EBANDS = -5189.55507704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54386506 eV
energy without entropy = -846.69165721 energy(sigma->0) = -846.59312911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2627921E-03 (-0.4657184E-05)
number of electron 560.0000375 magnetization
augmentation part 41.6653384 magnetization
Broyden mixing:
rms(total) = 0.10001E-02 rms(broyden)= 0.96639E-03
rms(prec ) = 0.12110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
7.3355 2.9905 2.5309 2.0710 1.7450 1.7450 1.1063 1.1063 0.9579 0.9579
0.9607 0.7429 0.7429 0.8216 0.8216 0.6296 0.4838 0.4838 0.4554 0.2957
0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78160.37005120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72674510
PAW double counting = 82413.58543698 -82016.99000662
entropy T*S EENTRO = 0.14767396
eigenvalues EBANDS = -5189.22041777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54412786 eV
energy without entropy = -846.69180181 energy(sigma->0) = -846.59335251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.1534274E-03 (-0.2599852E-05)
number of electron 560.0000375 magnetization
augmentation part 41.6653897 magnetization
Broyden mixing:
rms(total) = 0.71528E-03 rms(broyden)= 0.71328E-03
rms(prec ) = 0.86301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
7.4411 3.1421 2.5030 2.1920 1.7421 1.7421 0.9954 0.9954 1.0435 1.0435
0.8956 0.8956 0.7404 0.7404 0.8367 0.6324 0.6324 0.4838 0.4838 0.4551
0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78160.59901517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72648130
PAW double counting = 82412.36668226 -82015.77125738
entropy T*S EENTRO = 0.14769122
eigenvalues EBANDS = -5188.99135521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54428128 eV
energy without entropy = -846.69197251 energy(sigma->0) = -846.59351169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3238561E-04 (-0.4169210E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6653965 magnetization
Broyden mixing:
rms(total) = 0.71027E-03 rms(broyden)= 0.70952E-03
rms(prec ) = 0.91794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
7.4986 3.1499 2.5342 1.9248 1.7484 1.7484 1.0979 1.0979 1.1409 1.1409
0.9751 0.7513 0.7513 0.8237 0.8237 0.7834 0.7834 0.6245 0.4838 0.4838
0.4553 0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78160.60501716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72608337
PAW double counting = 82412.03531930 -82015.43980335
entropy T*S EENTRO = 0.14766842
eigenvalues EBANDS = -5188.98505595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54431367 eV
energy without entropy = -846.69198209 energy(sigma->0) = -846.59353647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1503136E-04 (-0.2698800E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6654457 magnetization
Broyden mixing:
rms(total) = 0.51408E-03 rms(broyden)= 0.51362E-03
rms(prec ) = 0.65562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
7.7055 3.3265 2.6546 2.3152 2.3152 1.6098 1.6098 1.1032 1.1032 1.0655
1.0655 0.8848 0.8848 0.7484 0.7484 0.8188 0.8188 0.7409 0.6378 0.4838
0.4838 0.4553 0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78160.59861381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72594456
PAW double counting = 82412.01221814 -82015.41657154
entropy T*S EENTRO = 0.14765297
eigenvalues EBANDS = -5188.99145072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54432870 eV
energy without entropy = -846.69198168 energy(sigma->0) = -846.59354636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2743710E-04 (-0.2500964E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6654355 magnetization
Broyden mixing:
rms(total) = 0.18295E-03 rms(broyden)= 0.17575E-03
rms(prec ) = 0.20318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
7.9438 3.9101 2.7247 2.4866 1.8684 1.6723 1.6723 1.1057 1.1057 1.0589
1.0589 0.7504 0.7504 0.8197 0.8197 0.9144 0.9144 0.8250 0.8250 0.6318
0.4838 0.4838 0.4553 0.2957 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78160.59002836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72620351
PAW double counting = 82411.33571532 -82014.73997450
entropy T*S EENTRO = 0.14762234
eigenvalues EBANDS = -5189.00038614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54435614 eV
energy without entropy = -846.69197848 energy(sigma->0) = -846.59356358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5826601E-05 (-0.9970021E-07)
number of electron 560.0000375 magnetization
augmentation part 41.6654355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.85932070
-Hartree energ DENC = -78160.59412182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72641935
PAW double counting = 82411.25778364 -82014.66208147
entropy T*S EENTRO = 0.14760597
eigenvalues EBANDS = -5188.99645932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54436196 eV
energy without entropy = -846.69196794 energy(sigma->0) = -846.59356396
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -90.1003 7 -90.3028 8 -90.0414 9 -90.0604 10 -89.6307
11 -89.9154 12 -90.2224 13 -90.0981 14 -90.0188 15 -90.2108
16 -90.0652 17 -90.9523 18 -89.9199 19 -90.1773 20 -90.0695
21 -90.2510 22 -90.0082 23 -89.9938 24 -90.5648 25 -89.9207
26 -90.3280 27 -90.0806 28 -91.0483 29 -90.6593 30 -90.4306
31 -90.1750 32 -75.4699 33 -76.0856 34 -75.9794 35 -76.0209
36 -76.4653 37 -75.9341 38 -75.9750 39 -75.6724 40 -75.9816
41 -76.1101 42 -76.0031 43 -75.7314 44 -75.9636 45 -76.2527
46 -75.9390 47 -76.4989 48 -75.4525 49 -75.9375 50 -75.9349
51 -75.8477 52 -76.4518 53 -76.0496 54 -75.9914 55 -76.0973
56 -75.9892 57 -76.0811 58 -75.9992 59 -76.1381 60 -75.9355
61 -75.9068 62 -76.3497 63 -75.4587 64 -76.2490 65 -75.9421
66 -76.7015 67 -76.4985 68 -76.1940 69 -75.9444 70 -76.3914
71 -76.0022 72 -76.1877 73 -75.9957 74 -76.3465 75 -76.0062
76 -76.5010 77 -76.0552 78 -76.1667 79 -75.4569 80 -75.8756
81 -75.9243 82 -76.3639 83 -76.5029 84 -75.9823 85 -75.9723
86 -76.7302 87 -76.0121 88 -76.3275 89 -76.0082 90 -76.2306
91 -75.9451 92 -76.0713 93 -75.9570 94 -75.8364 95 -76.2861
96 -76.1784 97 -76.1233 98 -76.1351 99 -75.7026 100 -75.7834
101 -75.9389 102 -38.9501 103 -40.6967 104 -38.9633 105 -40.6752
106 -38.9325 107 -40.7242 108 -38.9509 109 -40.7295 110 -40.1749
111 -40.2160 112 -40.3747 113 -39.9823 114 -39.7500 115 -40.2080
116 -40.4312 117 -39.9755
E-fermi : -2.3001 XC(G=0): -6.1315 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1938 2.00000
2 -21.6746 2.00000
3 -21.6041 2.00000
4 -21.5144 2.00000
5 -21.4945 2.00000
6 -21.3798 2.00000
7 -21.3652 2.00000
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240 -3.3603 2.00000
241 -3.3537 2.00000
242 -3.3104 2.00000
243 -3.2894 2.00000
244 -3.2698 2.00000
245 -3.2380 2.00000
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247 -3.1865 2.00000
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249 -3.1501 2.00000
250 -3.1453 2.00000
251 -3.1155 2.00000
252 -3.0989 2.00000
253 -3.0740 2.00000
254 -3.0506 2.00000
255 -3.0241 2.00000
256 -2.9981 2.00001
257 -2.9900 2.00001
258 -2.9562 2.00004
259 -2.9524 2.00004
260 -2.9352 2.00007
261 -2.9289 2.00008
262 -2.8982 2.00020
263 -2.8773 2.00035
264 -2.8613 2.00053
265 -2.8447 2.00081
266 -2.8223 2.00139
267 -2.7533 2.00618
268 -2.7411 2.00781
269 -2.6919 2.01824
270 -2.6641 2.02738
271 -2.6521 2.03206
272 -2.5980 2.05624
273 -2.5449 2.07092
274 -2.5356 2.07018
275 -2.4999 2.04995
276 -2.4889 2.03655
277 -2.4518 1.95709
278 -2.4256 1.86381
279 -2.3993 1.73552
280 -2.3904 1.68410
281 2.6956 -0.00000
282 3.1126 0.00000
283 3.6626 0.00000
284 4.0463 0.00000
285 4.3685 0.00000
286 4.3851 0.00000
287 4.4609 0.00000
288 4.5839 0.00000
289 4.6608 0.00000
290 4.8400 0.00000
291 4.9914 0.00000
292 5.0632 0.00000
293 5.1022 0.00000
294 5.2402 0.00000
295 5.2975 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Ewald 57540.08106 57707.37033-69099.78106 19.97990 293.55438 -216.44709
Hartree 67680.31813 67430.66648-56950.29719 31.44763 287.96436 -104.52394
E(xc) -2611.13648 -2609.01592 -2610.83583 0.89103 -0.07676 -0.50223
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.896E+02 -.866E+02 0.459E+02 0.377E-12 0.313E-12 -.128E-11 0.896E+02 0.866E+02 -.458E+02 0.155E-02 -.463E-02 -.902E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.029471 0.036470 0.024719
3.58065 1.22216 7.20237 -0.059349 -0.052927 0.030281
2.96552 0.87144 14.27674 0.065048 0.022171 0.052308
0.91763 3.88766 3.51309 -0.025526 -0.007194 0.094597
0.84938 3.73618 10.84339 -0.105420 0.284363 -0.539058
3.36384 3.62790 5.36278 0.018424 0.006342 0.075231
3.32391 3.42733 12.59759 -0.012770 -0.031265 -0.064908
1.19462 6.16473 8.95528 -0.032031 -0.128623 0.102793
3.63807 6.09720 7.19090 0.023145 0.017818 0.108249
3.10178 5.83735 14.40711 -0.100547 -0.037176 -0.131589
1.04515 8.74535 3.44062 0.020709 -0.005794 0.101241
0.79931 8.55019 10.86674 0.280478 -0.075298 -0.023777
3.44327 8.50887 5.35962 -0.006043 -0.041154 0.106480
3.30852 8.19242 12.62171 -0.015215 0.101471 -0.054916
6.02722 1.70194 9.06670 0.052169 -0.091894 -0.218785
8.41137 0.97806 7.22696 0.069308 0.003929 0.011225
7.91745 1.18960 14.44720 -0.079182 0.004962 0.024922
5.75312 3.60997 3.48643 0.012066 0.016377 0.094653
5.78579 4.15253 10.80634 -0.206741 0.866032 -0.327490
8.19149 3.40094 5.38287 0.024521 0.005113 0.093144
8.10262 3.44744 12.56122 0.039999 0.012480 0.031373
6.09912 6.62892 9.02959 -0.061415 -0.052241 0.120669
8.47371 5.90592 7.15372 -0.006828 0.033596 0.084398
7.93513 6.39925 15.30021 0.077192 0.162615 -0.002395
5.82431 8.48726 3.46446 -0.002618 0.015114 0.094479
5.68854 9.02657 10.85883 0.367586 -0.652405 0.547325
8.28989 8.29991 5.31138 0.007046 -0.007001 0.134468
8.13335 8.34681 12.77223 -0.030070 -0.047873 0.054634
9.39656 3.78863 15.24082 0.042010 0.022694 -0.022594
5.30952 2.12140 15.31450 -0.079999 -0.138279 -0.179327
6.07825 4.72316 16.90351 -0.080688 0.103724 0.322490
0.63546 0.18203 2.42785 -0.013000 -0.007263 -0.033870
0.73207 0.31376 10.27931 -0.124093 0.005561 -0.079299
2.87554 2.37976 6.29488 -0.006153 0.044121 -0.024484
2.99621 1.84212 12.95304 0.003939 0.060198 0.050400
1.44258 2.65182 2.52740 0.007352 0.004861 -0.044633
1.45982 2.72874 9.72879 -0.030442 -0.072709 -0.031239
4.01271 4.80434 6.28263 0.007593 -0.110240 -0.060724
3.44973 4.31677 13.96565 0.005089 -0.100422 -0.071231
4.47080 3.04400 4.31939 0.059935 -0.023178 -0.054999
4.30768 3.68722 11.26732 -0.539895 -0.643028 1.466453
2.10813 4.27747 4.56105 -0.071950 0.018803 -0.058950
1.86705 3.95546 12.05896 -0.003903 -0.000509 0.008988
2.54297 0.71836 8.35384 0.041727 -0.000964 -0.028215
1.47009 0.73644 14.92029 0.003869 -0.010995 -0.029337
0.07447 1.44374 7.88135 -0.021530 0.026104 -0.041688
8.72925 2.25721 15.40654 -0.023632 0.012265 0.026738
0.43282 5.10407 2.57692 0.003466 -0.001308 -0.022061
0.62879 5.16990 10.11027 -0.209573 0.089434 -0.295075
2.94232 7.26556 6.29074 -0.023214 0.083883 -0.069440
3.64961 6.70581 13.13416 0.015000 0.028682 -0.086330
1.55355 7.46494 2.50534 0.001100 -0.014163 -0.036323
1.34154 7.61766 9.66182 -0.034669 0.076146 0.045271
4.04763 9.70253 6.29233 0.017586 -0.064814 -0.046912
3.62357 9.18878 13.87086 -0.017065 0.058222 0.003125
4.58206 7.92083 4.35471 0.066000 0.006717 -0.046916
4.22387 8.51366 11.33720 0.400689 0.238769 -0.467408
2.21342 9.14452 4.50882 -0.071508 0.019979 -0.059605
1.76211 8.45719 12.17918 -0.033752 -0.010637 -0.019752
2.63791 5.65983 8.40368 0.021465 0.019191 -0.053083
0.21787 6.29261 7.66720 0.003628 0.041470 -0.051213
9.10365 5.31955 15.86283 -0.184315 -0.021906 -0.001417
5.37499 9.65934 2.45523 0.032300 -0.019833 -0.031285
5.54627 0.81586 10.35004 0.084089 -0.049878 0.240023
7.90330 1.93310 6.01566 -0.023506 0.066169 -0.033483
7.61224 1.95042 13.02105 -0.013200 0.018523 0.011976
6.27660 2.34148 2.54339 -0.002856 -0.009742 -0.037850
6.35765 3.19769 9.61702 0.057935 -0.045432 0.192723
8.50401 4.36893 6.64983 -0.003273 -0.109323 -0.088634
8.91013 4.19369 13.73573 -0.040016 -0.011306 0.001174
9.43985 3.24281 4.36181 0.097572 -0.017863 -0.078322
9.16057 3.21527 11.41894 1.169448 -0.275080 -1.791061
6.91752 3.98328 4.56456 -0.073657 0.020875 -0.056416
6.81803 4.26092 12.05867 -0.004359 0.010531 0.023379
7.33201 0.98390 8.43668 -0.099617 0.031278 0.061871
6.50682 0.93837 15.26560 -0.030368 0.199074 0.063061
4.89063 1.84584 7.92346 0.037668 0.016483 0.048506
3.84944 1.43710 15.54143 0.013207 0.028346 -0.016307
5.33828 4.79881 2.48351 0.016321 0.009885 -0.051374
5.66636 5.67604 10.26968 -0.176159 0.022939 -0.310662
7.98832 6.81285 5.89714 -0.019079 0.073615 -0.067898
8.02935 7.00641 13.74796 -0.076006 -0.021835 0.075140
6.31671 7.20436 2.52549 0.008260 -0.000921 -0.032584
6.25662 8.12866 9.63391 -0.010152 0.109443 -0.061431
8.60621 9.23844 6.60336 0.005276 -0.079531 -0.066094
8.62774 9.53718 13.90244 -0.022463 -0.001779 0.009327
9.53717 8.16664 4.29089 0.095985 -0.004002 -0.076115
9.06503 8.10797 11.39279 -0.817991 0.202797 1.818915
7.01990 8.89665 4.49628 -0.083250 0.052759 -0.079644
6.69680 8.85613 12.17036 0.008407 0.003668 0.023218
7.50172 6.09504 8.43550 0.003413 -0.018373 -0.029236
6.54001 5.57075 15.56019 0.116558 0.116926 0.006002
5.00684 6.67406 7.83667 -0.032958 0.013433 -0.083146
3.88847 6.02926 15.81426 -0.060155 0.387134 0.437880
5.48465 3.28129 16.41696 -0.146080 -0.091031 -0.039658
5.30659 2.70148 13.76714 -0.003530 0.029051 0.054439
8.10405 7.62351 16.38532 -0.016534 -0.022427 -0.033030
1.17873 3.55538 15.74055 -0.007824 0.015777 -0.010410
1.55557 6.33943 14.56678 -0.066821 0.051086 -0.060935
7.37120 4.23268 17.79905 0.142527 -0.334427 0.081209
5.13263 5.57322 17.97340 -0.163276 -0.006744 -0.981698
0.94317 1.12583 2.52410 -0.000702 -0.005612 0.006393
1.88421 2.93589 1.71068 0.007017 -0.012186 0.020951
0.87289 5.99837 2.57787 -0.000379 -0.008351 0.011811
1.98471 7.71363 1.67129 0.001257 -0.009538 0.035554
5.71013 0.85173 2.54231 0.001313 -0.014818 -0.011391
6.65283 2.60701 1.68821 0.002170 -0.006530 0.026486
5.71277 5.72099 2.54868 0.005700 -0.006922 0.009208
6.70632 7.45709 1.67235 0.008120 -0.011881 0.031944
5.98278 2.27139 13.19552 -0.034341 -0.000035 0.055653
0.79189 0.17945 14.48669 0.015448 0.013373 0.007914
7.50503 8.38450 16.29292 0.024137 -0.020265 0.013528
1.42123 2.60504 15.75816 0.002279 0.005026 -0.003026
1.03928 6.01764 15.33090 -0.071945 0.007553 0.049170
8.07792 4.87002 17.94949 0.287825 0.253569 0.068754
5.36756 5.43428 18.89168 0.284990 -0.181806 0.584561
3.62503 6.68896 16.49079 0.155744 -0.460263 -0.470694
-----------------------------------------------------------------------------------
total drift: -0.031784 -0.020373 0.021361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5443619645 eV
energy without entropy= -846.6919679362 energy(sigma->0) = -846.59356396
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.112
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.606 0.924 0.468 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.994 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.928 0.452 1.997
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.889 0.430 1.919
29 0.622 0.948 0.466 2.035
30 0.624 0.967 0.487 2.078
31 0.620 0.949 0.470 2.038
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.995 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.007 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.243 2.947 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.947 0.007 4.195
77 1.231 3.006 0.005 4.241
78 1.242 2.971 0.007 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.965 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.240 2.971 0.010 4.221
95 1.228 3.002 0.005 4.235
96 1.247 2.976 0.011 4.233
97 1.244 2.953 0.011 4.207
98 1.247 2.955 0.011 4.213
99 1.245 2.961 0.010 4.216
100 1.244 2.963 0.011 4.219
101 1.245 2.954 0.011 4.210
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.158 0.006 0.000 0.165
117 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 108.14 239.27 16.09 363.50
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1068.905
User time (sec): 857.828
System time (sec): 211.078
Elapsed time (sec): 1069.618
Maximum memory used (kb): 948696.
Average memory used (kb): N/A
Minor page faults: 324695
Major page faults: 0
Voluntary context switches: 26094