iterations/neb0_image09_iter41_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 09:19:13
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 0.090 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 0.351 0.537- 39 1.63 43 1.64 35 1.65 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 0.317 0.599 0.614- 94 1.62 39 1.62 99 1.64 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 0.339 0.842 0.539- 57 1.61 51 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 0.812 0.123 0.617- 66 1.65 76 1.65 47 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 0.658 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 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 47 1.67 62 1.67
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.64 101 1.65 100 1.66 92 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 0.190 0.553- 3 1.64 7 1.65
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 1.63
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 0.191 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 1.67
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 0.374 0.689 0.560- 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 0.944 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 0.932 0.545 0.677- 29 1.67 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 1.65
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 0.099 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.664- 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 0.823 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 0.884 0.979 0.594- 17 1.66 28 1.72
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 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.618 0.674- 117 0.97 10 1.62
95 0.560 0.338 0.700- 30 1.61 31 1.64
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.66
101 0.525 0.571 0.766- 116 0.97 31 1.65
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 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.767- 100 0.97
116 0.551 0.558 0.805- 101 0.97
117 0.372 0.683 0.703- 94 0.97
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
0.304201800 0.089820040 0.609486060
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340802910 0.351499600 0.537426630
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317113160 0.598696010 0.614327350
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339278530 0.841729490 0.538651840
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811939790 0.122666610 0.616918480
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831509380 0.353918180 0.536173050
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814059840 0.657700430 0.653366120
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834398850 0.856635350 0.545251720
0.964102090 0.388806880 0.650554680
0.543489800 0.218795210 0.653423050
0.624906260 0.483984490 0.722147510
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307159580 0.189726540 0.553172530
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353736460 0.442849300 0.595651170
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191418320 0.406082770 0.514670250
0.260968990 0.073721060 0.356579720
0.150803830 0.075505250 0.636856320
0.007642540 0.148162020 0.336411780
0.895651370 0.232131020 0.657826180
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373885080 0.688673680 0.560194620
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372002810 0.943868510 0.591865920
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180551230 0.867827190 0.519908570
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931807090 0.544859740 0.677347980
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780848260 0.200493620 0.555953580
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914393110 0.430462010 0.586291950
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699612560 0.437361630 0.514767350
0.752439570 0.100971920 0.360115750
0.667561590 0.099219280 0.652217130
0.501895550 0.189427200 0.338209490
0.394445250 0.147671300 0.663521900
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822811160 0.719070300 0.587000350
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884153520 0.978840520 0.593740310
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687077380 0.908780900 0.519555180
0.769855280 0.625497020 0.360065400
0.671480070 0.573297340 0.665165410
0.513820880 0.684917630 0.334504850
0.399226820 0.618296940 0.673742620
0.560282880 0.337855740 0.700481580
0.544012180 0.278005730 0.587402620
0.832535730 0.783204190 0.699593550
0.120839550 0.365419510 0.671792110
0.158264270 0.650586950 0.621669110
0.758298750 0.434430490 0.760757650
0.524783960 0.570640520 0.765822690
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
0.613571060 0.232799020 0.563419870
0.081358940 0.018331370 0.618353580
0.770359230 0.860720710 0.695667390
0.145913470 0.267984740 0.672674460
0.106029440 0.618167500 0.654662720
0.829106940 0.503042740 0.766606130
0.551259890 0.557951690 0.805220680
0.371647580 0.682832780 0.703348190
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
0.30420180 0.08982004 0.60948606
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34080291 0.35149960 0.53742663
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31711316 0.59869601 0.61432735
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33927853 0.84172949 0.53865184
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81193979 0.12266661 0.61691848
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83150938 0.35391818 0.53617305
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81405984 0.65770043 0.65336612
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83439885 0.85663535 0.54525172
0.96410209 0.38880688 0.65055468
0.54348980 0.21879521 0.65342305
0.62490626 0.48398449 0.72214751
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30715958 0.18972654 0.55317253
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35373646 0.44284930 0.59565117
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19141832 0.40608277 0.51467025
0.26096899 0.07372106 0.35657972
0.15080383 0.07550525 0.63685632
0.00764254 0.14816202 0.33641178
0.89565137 0.23213102 0.65782618
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37388508 0.68867368 0.56019462
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37200281 0.94386851 0.59186592
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18055123 0.86782719 0.51990857
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93180709 0.54485974 0.67734798
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78084826 0.20049362 0.55595358
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91439311 0.43046201 0.58629195
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69961256 0.43736163 0.51476735
0.75243957 0.10097192 0.36011575
0.66756159 0.09921928 0.65221713
0.50189555 0.18942720 0.33820949
0.39444525 0.14767130 0.66352190
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82281116 0.71907030 0.58700035
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88415352 0.97884052 0.59374031
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68707738 0.90878090 0.51955518
0.76985528 0.62549702 0.36006540
0.67148007 0.57329734 0.66516541
0.51382088 0.68491763 0.33450485
0.39922682 0.61829694 0.67374262
0.56028288 0.33785574 0.70048158
0.54401218 0.27800573 0.58740262
0.83253573 0.78320419 0.69959355
0.12083955 0.36541951 0.67179211
0.15826427 0.65058695 0.62166911
0.75829875 0.43443049 0.76075765
0.52478396 0.57064052 0.76582269
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
0.61357106 0.23279902 0.56341987
0.08135894 0.01833137 0.61835358
0.77035923 0.86072071 0.69566739
0.14591347 0.26798474 0.67267446
0.10602944 0.61816750 0.65466272
0.82910694 0.50304274 0.76660613
0.55125989 0.55795169 0.80522068
0.37164758 0.68283278 0.70334819
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96423968 0.87523521 14.27884438
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32089261 3.42512458 12.59065911
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09005211 5.83388550 14.39226457
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30603857 8.20208150 12.61936294
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91180113 1.19530270 14.45296874
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10249348 3.44869200 12.56129064
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93245958 6.40884345 15.30685238
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13064940 8.34732897 12.77398282
9.39451928 3.78865866 15.24098687
5.29593853 2.13201054 15.30818612
6.08928657 4.71609975 16.91824078
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99306124 1.84875612 12.95954902
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44692126 4.31526529 13.95472500
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86524136 3.95700046 12.05752992
2.54296535 0.71836160 8.35383557
1.46948078 0.73574732 14.92006607
0.07447136 1.44373813 7.88134753
8.72751356 2.26195894 15.41134124
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64325586 6.71065671 13.12406030
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62491442 9.19735680 13.86604538
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75934896 8.45638584 12.18025161
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.07982646 5.30928766 15.86869172
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60883532 1.95367399 13.02470257
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91013907 4.19455957 13.73546019
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81724866 4.26179168 12.05980475
7.33201195 0.98390270 8.43667655
6.50493375 0.96682441 15.27993421
4.89063085 1.84583925 7.92346370
3.84360074 1.43895640 15.54477875
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01773524 7.00685111 13.75205636
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61547483 9.53813526 13.90995799
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69510186 8.85545190 12.17197250
7.50171620 6.09504312 8.43549697
6.54311668 5.58639274 15.58328237
5.00683508 6.67405656 7.83667258
3.89019389 6.02488324 15.78422650
5.45957567 3.29217444 16.41065830
5.30102877 2.70897679 13.76148061
8.11249456 7.63179225 16.38985382
1.17749924 3.56076464 15.73853058
1.54217769 6.33952743 14.56426497
7.38910568 4.23322971 17.82278678
5.11366284 5.56050383 17.94144892
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
5.97883275 2.26846815 13.19962042
0.79278755 0.17862674 14.48658980
7.50662685 8.38713803 16.29787300
1.42182754 2.61132906 15.75920199
1.03318479 6.02362193 15.33722871
8.07908334 4.90180943 17.95980310
5.37165277 5.43685981 18.86445242
3.62145295 6.65374111 16.47781632
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1352
Maximum index for augmentation-charges 1357 (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) : 0.4236741E+04 (-0.2386340E+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 = 46158.18710084
-Hartree energ DENC = -76263.53682608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93634016
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01339903
eigenvalues EBANDS = -1930.91858218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.74134819 eV
energy without entropy = 4236.72794916 energy(sigma->0) = 4236.73688185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664504E+04 (-0.4564588E+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 = 46158.18710084
-Hartree energ DENC = -76263.53682608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93634016
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00992394
eigenvalues EBANDS = -6595.41916909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.76271382 eV
energy without entropy = -427.77263776 energy(sigma->0) = -427.76602180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151750E+03 (-0.5130088E+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 = 46158.18710084
-Hartree energ DENC = -76263.53682608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93634016
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18516046
eigenvalues EBANDS = -7110.76942990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93773810 eV
energy without entropy = -943.12289856 energy(sigma->0) = -942.99945825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229905E+02 (-0.1225383E+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 = 46158.18710084
-Hartree energ DENC = -76263.53682608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93634016
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18893046
eigenvalues EBANDS = -7123.07224498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23678319 eV
energy without entropy = -955.42571364 energy(sigma->0) = -955.29976000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4042365E+00 (-0.4037035E+00)
number of electron 560.0000423 magnetization
augmentation part 51.8796202 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81201E+01
rms(prec ) = 0.84382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -76263.53682608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93634016
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18875049
eigenvalues EBANDS = -7123.47630154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64101971 eV
energy without entropy = -955.82977021 energy(sigma->0) = -955.70393655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080104E+03 (-0.4715284E+02)
number of electron 560.0000353 magnetization
augmentation part 42.2398829 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -77587.14496779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79293972
PAW double counting = 45910.33030278 -45513.69760679
entropy T*S EENTRO = 0.06519561
eigenvalues EBANDS = -5751.88071297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63057759 eV
energy without entropy = -847.69577320 energy(sigma->0) = -847.65230946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5608999E+00 (-0.1465149E+01)
number of electron 560.0000350 magnetization
augmentation part 41.5587520 magnetization
Broyden mixing:
rms(total) = 0.14754E+01 rms(broyden)= 0.14752E+01
rms(prec ) = 0.15058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
1.2836 1.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -77806.54760839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94285458
PAW double counting = 65544.41903253 -65147.46625700
entropy T*S EENTRO = 0.10737643
eigenvalues EBANDS = -5543.42934766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06967767 eV
energy without entropy = -847.17705411 energy(sigma->0) = -847.10546982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3432747E+00 (-0.1742692E+00)
number of electron 560.0000354 magnetization
augmentation part 41.7732956 magnetization
Broyden mixing:
rms(total) = 0.60712E+00 rms(broyden)= 0.60703E+00
rms(prec ) = 0.62579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
1.0716 1.0716 2.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -77921.72905716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98561459
PAW double counting = 75849.35261587 -75452.43383620
entropy T*S EENTRO = 0.05009942
eigenvalues EBANDS = -5431.85611133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72640297 eV
energy without entropy = -846.77650239 energy(sigma->0) = -846.74310278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.8554537E-01 (-0.6877646E-01)
number of electron 560.0000354 magnetization
augmentation part 41.7029344 magnetization
Broyden mixing:
rms(total) = 0.15292E+00 rms(broyden)= 0.15260E+00
rms(prec ) = 0.16853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
2.4572 1.1235 1.1235 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78042.10526282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23830326
PAW double counting = 83031.65297856 -82635.29222408
entropy T*S EENTRO = 0.06788808
eigenvalues EBANDS = -5316.10681243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64085760 eV
energy without entropy = -846.70874568 energy(sigma->0) = -846.66348696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1120717E-01 (-0.1710560E-01)
number of electron 560.0000354 magnetization
augmentation part 41.6720980 magnetization
Broyden mixing:
rms(total) = 0.12968E+00 rms(broyden)= 0.12906E+00
rms(prec ) = 0.14684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.4955 1.2849 1.0584 0.8506 0.5289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78066.87586989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08775078
PAW double counting = 83231.12485970 -82834.77185483
entropy T*S EENTRO = 0.08827360
eigenvalues EBANDS = -5292.18708162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62965043 eV
energy without entropy = -846.71792403 energy(sigma->0) = -846.65907496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.3868625E-01 (-0.4653471E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6646104 magnetization
Broyden mixing:
rms(total) = 0.78171E-01 rms(broyden)= 0.77784E-01
rms(prec ) = 0.95148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
2.4985 1.6443 0.9981 0.9824 0.9824 0.4483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78080.51665154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32401227
PAW double counting = 83130.32959524 -82733.93774857
entropy T*S EENTRO = 0.12779292
eigenvalues EBANDS = -5278.82223635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59096418 eV
energy without entropy = -846.71875710 energy(sigma->0) = -846.63356182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.3891640E-02 (-0.1687955E-01)
number of electron 560.0000351 magnetization
augmentation part 41.6718637 magnetization
Broyden mixing:
rms(total) = 0.12130E+00 rms(broyden)= 0.12068E+00
rms(prec ) = 0.14704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1219
2.5560 1.0945 1.0945 1.2474 1.1015 0.3797 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78092.78773782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44741856
PAW double counting = 82843.05451668 -82446.59253550
entropy T*S EENTRO = 0.13223724
eigenvalues EBANDS = -5266.75302681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59485582 eV
energy without entropy = -846.72709306 energy(sigma->0) = -846.63893490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1313721E-01 (-0.1904042E-01)
number of electron 560.0000354 magnetization
augmentation part 41.6719380 magnetization
Broyden mixing:
rms(total) = 0.70326E-01 rms(broyden)= 0.69156E-01
rms(prec ) = 0.90738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.5578 1.5568 1.0951 1.0951 1.0518 0.4944 0.4944 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78100.00199203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51378677
PAW double counting = 82942.06226762 -82545.59955028
entropy T*S EENTRO = 0.13585214
eigenvalues EBANDS = -5259.59635466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58171861 eV
energy without entropy = -846.71757074 energy(sigma->0) = -846.62700265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1045816E-01 (-0.4169398E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6694540 magnetization
Broyden mixing:
rms(total) = 0.29244E-01 rms(broyden)= 0.29003E-01
rms(prec ) = 0.39744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
2.5487 2.0993 1.0348 1.0348 0.9837 0.7148 0.7148 0.4407 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78108.33600717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60216843
PAW double counting = 82782.94601043 -82386.45159768
entropy T*S EENTRO = 0.14061979
eigenvalues EBANDS = -5251.37672609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57126045 eV
energy without entropy = -846.71188024 energy(sigma->0) = -846.61813371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5835480E-03 (-0.1673535E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6671450 magnetization
Broyden mixing:
rms(total) = 0.41563E-01 rms(broyden)= 0.41292E-01
rms(prec ) = 0.55406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1024
2.5494 2.5494 1.0055 1.0055 1.0500 1.0500 0.6246 0.5103 0.4180 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78121.99049874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70071177
PAW double counting = 82591.16191847 -82194.62299804
entropy T*S EENTRO = 0.14405538
eigenvalues EBANDS = -5237.86813758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57067690 eV
energy without entropy = -846.71473228 energy(sigma->0) = -846.61869536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7526303E-03 (-0.8341902E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6657096 magnetization
Broyden mixing:
rms(total) = 0.40412E-01 rms(broyden)= 0.40364E-01
rms(prec ) = 0.52956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
2.5526 2.5526 1.2421 1.2421 1.0413 1.0413 0.6262 0.6262 0.4153 0.4153
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78132.73065933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75878634
PAW double counting = 82479.77340784 -82083.20552423
entropy T*S EENTRO = 0.14629704
eigenvalues EBANDS = -5227.21650376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56992427 eV
energy without entropy = -846.71622131 energy(sigma->0) = -846.61868995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.1122735E-02 (-0.6042622E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6660884 magnetization
Broyden mixing:
rms(total) = 0.15125E-01 rms(broyden)= 0.14844E-01
rms(prec ) = 0.20972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
2.6554 2.4371 1.3735 1.3735 1.0371 1.0371 0.7843 0.7843 0.4702 0.4702
0.3873 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78138.97533941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77738799
PAW double counting = 82485.91183024 -82089.33739761
entropy T*S EENTRO = 0.14629424
eigenvalues EBANDS = -5220.99584882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56880154 eV
energy without entropy = -846.71509577 energy(sigma->0) = -846.61756628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1774785E-02 (-0.2213365E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6666218 magnetization
Broyden mixing:
rms(total) = 0.86454E-02 rms(broyden)= 0.85443E-02
rms(prec ) = 0.13955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
2.9696 2.5325 1.3381 1.3381 1.1307 1.1307 0.8617 0.8617 0.7350 0.4624
0.4624 0.3828 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78145.67822784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79863798
PAW double counting = 82501.46102954 -82104.88297895
entropy T*S EENTRO = 0.14790698
eigenvalues EBANDS = -5214.32121586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57057632 eV
energy without entropy = -846.71848330 energy(sigma->0) = -846.61987865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2844512E-02 (-0.1456793E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6669278 magnetization
Broyden mixing:
rms(total) = 0.82880E-02 rms(broyden)= 0.82672E-02
rms(prec ) = 0.12332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
3.3340 2.5547 1.6561 1.3126 1.3126 1.0929 0.8245 0.8245 0.8109 0.8109
0.4624 0.4624 0.3827 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78154.31312373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82910403
PAW double counting = 82486.60778170 -82090.02116935
entropy T*S EENTRO = 0.14931876
eigenvalues EBANDS = -5205.72960409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57342083 eV
energy without entropy = -846.72273959 energy(sigma->0) = -846.62319375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3138695E-02 (-0.1249227E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6667925 magnetization
Broyden mixing:
rms(total) = 0.54909E-02 rms(broyden)= 0.54623E-02
rms(prec ) = 0.73802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
3.9172 2.5905 1.9748 1.1933 1.1933 1.0743 0.9859 0.9859 0.7805 0.7805
0.5992 0.4626 0.4626 0.3827 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78160.60925167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84240051
PAW double counting = 82507.28591587 -82110.70048830
entropy T*S EENTRO = 0.14954585
eigenvalues EBANDS = -5199.44895361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57655953 eV
energy without entropy = -846.72610537 energy(sigma->0) = -846.62640814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2049374E-02 (-0.3975503E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6663838 magnetization
Broyden mixing:
rms(total) = 0.39646E-02 rms(broyden)= 0.39565E-02
rms(prec ) = 0.51466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
4.3884 2.5933 2.0561 1.3157 1.3157 1.0401 1.0401 1.0763 0.8992 0.7465
0.7465 0.5585 0.4642 0.4642 0.2536 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78164.62832102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85273205
PAW double counting = 82516.26789077 -82119.68330830
entropy T*S EENTRO = 0.14999336
eigenvalues EBANDS = -5195.44186759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57860890 eV
energy without entropy = -846.72860226 energy(sigma->0) = -846.62860669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1510032E-02 (-0.2131478E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6662472 magnetization
Broyden mixing:
rms(total) = 0.34341E-02 rms(broyden)= 0.34196E-02
rms(prec ) = 0.43587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
5.4488 2.6660 2.3644 1.4443 1.4443 1.0030 1.0030 1.0644 0.9579 0.9579
0.7664 0.7664 0.5204 0.4658 0.4658 0.3826 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78166.92566374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85596866
PAW double counting = 82527.49030099 -82130.90775002
entropy T*S EENTRO = 0.15012905
eigenvalues EBANDS = -5193.14737571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58011893 eV
energy without entropy = -846.73024798 energy(sigma->0) = -846.63016195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1265138E-02 (-0.1028463E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6659572 magnetization
Broyden mixing:
rms(total) = 0.13616E-02 rms(broyden)= 0.13500E-02
rms(prec ) = 0.17809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
6.3497 2.5908 2.5813 1.4717 1.4717 0.9907 0.9907 1.1750 1.0578 0.9694
0.9694 0.7597 0.7597 0.5216 0.4659 0.4659 0.3826 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78169.04795704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85872423
PAW double counting = 82541.91360624 -82145.33449610
entropy T*S EENTRO = 0.15016848
eigenvalues EBANDS = -5191.02570173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58138407 eV
energy without entropy = -846.73155256 energy(sigma->0) = -846.63144023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.4032009E-03 (-0.4000158E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6659449 magnetization
Broyden mixing:
rms(total) = 0.13240E-02 rms(broyden)= 0.13200E-02
rms(prec ) = 0.16638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
6.6360 2.8215 2.4862 1.9838 1.2964 1.2964 1.0256 1.0256 1.0106 1.0106
0.7643 0.7643 0.8179 0.8179 0.5122 0.4658 0.4658 0.2536 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78169.59292986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85880350
PAW double counting = 82543.30454841 -82146.72589098
entropy T*S EENTRO = 0.15004823
eigenvalues EBANDS = -5190.48063841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58178727 eV
energy without entropy = -846.73183550 energy(sigma->0) = -846.63180335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2232640E-03 (-0.1863755E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6659554 magnetization
Broyden mixing:
rms(total) = 0.76784E-03 rms(broyden)= 0.75944E-03
rms(prec ) = 0.96999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
7.1484 2.9573 2.5254 1.6903 1.6903 1.4856 1.0914 1.0914 1.0015 0.9753
0.9753 0.7715 0.7715 0.7959 0.7959 0.5130 0.4658 0.4658 0.2536 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78169.77419645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85765117
PAW double counting = 82542.51302426 -82145.93458176
entropy T*S EENTRO = 0.15004827
eigenvalues EBANDS = -5190.29822787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58201054 eV
energy without entropy = -846.73205881 energy(sigma->0) = -846.63202663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1393223E-03 (-0.1134731E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6659747 magnetization
Broyden mixing:
rms(total) = 0.70409E-03 rms(broyden)= 0.69967E-03
rms(prec ) = 0.93024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
7.5067 3.2584 2.5608 2.0907 2.0907 1.2677 1.2677 1.0103 1.0103 1.0851
1.0851 0.7685 0.7685 0.8424 0.8424 0.6540 0.2536 0.4656 0.4656 0.3826
0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78169.83373237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85690901
PAW double counting = 82542.05114642 -82145.47270877
entropy T*S EENTRO = 0.14993677
eigenvalues EBANDS = -5190.23797276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58214986 eV
energy without entropy = -846.73208663 energy(sigma->0) = -846.63212878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7627716E-04 (-0.7845232E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6660120 magnetization
Broyden mixing:
rms(total) = 0.23568E-03 rms(broyden)= 0.23005E-03
rms(prec ) = 0.29875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
7.8289 3.8640 2.5420 2.5420 1.8908 1.3163 1.3163 1.0311 1.0311 1.1281
1.1281 1.0109 0.8733 0.8733 0.7691 0.7691 0.2536 0.6432 0.3826 0.4656
0.4656 0.5069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78169.89377696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85702164
PAW double counting = 82541.05075295 -82144.47211499
entropy T*S EENTRO = 0.14991150
eigenvalues EBANDS = -5190.17829211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58222614 eV
energy without entropy = -846.73213764 energy(sigma->0) = -846.63219664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2860207E-04 (-0.3677060E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6659949 magnetization
Broyden mixing:
rms(total) = 0.17964E-03 rms(broyden)= 0.17890E-03
rms(prec ) = 0.21168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
7.8661 4.1556 2.6164 2.4982 2.1330 1.3640 1.3640 1.0084 1.0084 1.0931
1.0931 1.0220 0.9941 0.7708 0.7708 0.7934 0.7934 0.2536 0.6537 0.4656
0.4656 0.3826 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78169.88614886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85721961
PAW double counting = 82540.45298891 -82143.87427397
entropy T*S EENTRO = 0.14985835
eigenvalues EBANDS = -5190.18617061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58225474 eV
energy without entropy = -846.73211309 energy(sigma->0) = -846.63220752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6010472E-05 (-0.1755441E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6659949 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.18710084
-Hartree energ DENC = -78169.88091986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85725343
PAW double counting = 82540.42950462 -82143.85072839
entropy T*S EENTRO = 0.14983812
eigenvalues EBANDS = -5190.19148051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58226075 eV
energy without entropy = -846.73209887 energy(sigma->0) = -846.63220679
--------------------------------------------------------------------------------------------------------
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)
1 -90.0976 2 -90.1111 3 -90.1401 4 -89.9211 5 -89.9703
6 -90.1061 7 -90.2723 8 -90.0454 9 -90.0653 10 -89.6107
11 -89.9206 12 -90.2318 13 -90.1037 14 -90.0052 15 -90.2176
16 -90.0722 17 -90.9498 18 -89.9250 19 -90.1799 20 -90.0752
21 -90.2397 22 -90.0122 23 -89.9986 24 -90.5227 25 -89.9258
26 -90.3364 27 -90.0862 28 -91.0659 29 -90.6206 30 -90.3930
31 -90.1253 32 -75.4752 33 -76.0975 34 -75.9862 35 -76.0315
36 -76.4697 37 -75.9440 38 -75.9806 39 -75.6574 40 -75.9872
41 -76.1155 42 -76.0086 43 -75.7393 44 -75.9727 45 -76.2541
46 -75.9479 47 -76.4830 48 -75.4576 49 -75.9359 50 -75.9406
51 -75.8138 52 -76.4564 53 -76.0578 54 -75.9978 55 -76.1162
56 -75.9946 57 -76.0884 58 -76.0045 59 -76.1570 60 -75.9398
61 -75.9109 62 -76.3141 63 -75.4639 64 -76.2579 65 -75.9487
66 -76.6968 67 -76.5028 68 -76.1987 69 -75.9497 70 -76.3622
71 -76.0077 72 -76.1852 73 -76.0010 74 -76.3359 75 -76.0134
76 -76.4870 77 -76.0624 78 -76.1805 79 -75.4619 80 -75.8754
81 -75.9296 82 -76.3644 83 -76.5075 84 -75.9897 85 -75.9785
86 -76.7274 87 -76.0173 88 -76.3370 89 -76.0134 90 -76.2383
91 -75.9492 92 -76.0010 93 -75.9614 94 -75.7953 95 -76.2374
96 -76.1848 97 -76.1236 98 -76.1288 99 -75.7432 100 -75.7837
101 -75.9730 102 -38.9550 103 -40.7007 104 -38.9681 105 -40.6795
106 -38.9373 107 -40.7280 108 -38.9556 109 -40.7338 110 -40.1781
111 -40.2329 112 -40.3837 113 -39.9877 114 -39.7760 115 -40.1228
116 -40.3574 117 -40.0145
E-fermi : -2.3054 XC(G=0): -6.1306 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1892 2.00000
2 -21.6813 2.00000
3 -21.6119 2.00000
4 -21.5195 2.00000
5 -21.4890 2.00000
6 -21.3780 2.00000
7 -21.3710 2.00000
8 -21.3466 2.00000
9 -21.3156 2.00000
10 -21.2773 2.00000
11 -21.2684 2.00000
12 -21.2511 2.00000
13 -21.1760 2.00000
14 -21.1093 2.00000
15 -21.0072 2.00000
16 -20.9624 2.00000
17 -20.9181 2.00000
18 -20.9058 2.00000
19 -20.8143 2.00000
20 -20.8075 2.00000
21 -20.7708 2.00000
22 -20.7644 2.00000
23 -20.7493 2.00000
24 -20.6862 2.00000
25 -20.5791 2.00000
26 -20.5130 2.00000
27 -20.4399 2.00000
28 -20.4032 2.00000
29 -20.3362 2.00000
30 -20.3208 2.00000
31 -20.3090 2.00000
32 -20.2763 2.00000
33 -20.2413 2.00000
34 -20.1804 2.00000
35 -20.1644 2.00000
36 -20.1169 2.00000
37 -20.0855 2.00000
38 -20.0802 2.00000
39 -20.0536 2.00000
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42 -19.9316 2.00000
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45 -19.8714 2.00000
46 -19.8478 2.00000
47 -19.8226 2.00000
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51 -19.7315 2.00000
52 -19.7251 2.00000
53 -19.7036 2.00000
54 -19.6860 2.00000
55 -19.6679 2.00000
56 -19.6645 2.00000
57 -19.6552 2.00000
58 -19.6451 2.00000
59 -19.6368 2.00000
60 -19.6365 2.00000
61 -19.6278 2.00000
62 -19.6189 2.00000
63 -19.6152 2.00000
64 -19.5969 2.00000
65 -19.5822 2.00000
66 -19.5680 2.00000
67 -19.5539 2.00000
68 -19.5479 2.00000
69 -19.5453 2.00000
70 -19.4124 2.00000
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72 -11.0936 2.00000
73 -11.0025 2.00000
74 -10.7631 2.00000
75 -10.7453 2.00000
76 -10.7122 2.00000
77 -10.6936 2.00000
78 -10.6525 2.00000
79 -10.6224 2.00000
80 -10.4796 2.00000
81 -10.3215 2.00000
82 -9.9667 2.00000
83 -9.9514 2.00000
84 -9.8771 2.00000
85 -9.7745 2.00000
86 -9.7601 2.00000
87 -9.7438 2.00000
88 -9.6835 2.00000
89 -9.6696 2.00000
90 -9.5700 2.00000
91 -9.5574 2.00000
92 -9.2388 2.00000
93 -9.0006 2.00000
94 -8.8995 2.00000
95 -8.8597 2.00000
96 -8.7962 2.00000
97 -8.7393 2.00000
98 -8.7197 2.00000
99 -8.6122 2.00000
100 -8.5689 2.00000
101 -8.5387 2.00000
102 -8.5010 2.00000
103 -8.4101 2.00000
104 -8.3450 2.00000
105 -8.2864 2.00000
106 -8.2259 2.00000
107 -8.1664 2.00000
108 -8.1154 2.00000
109 -8.0279 2.00000
110 -8.0178 2.00000
111 -8.0075 2.00000
112 -7.9875 2.00000
113 -7.8992 2.00000
114 -7.8796 2.00000
115 -7.8698 2.00000
116 -7.8307 2.00000
117 -7.8157 2.00000
118 -7.7999 2.00000
119 -7.7468 2.00000
120 -7.7167 2.00000
121 -7.6931 2.00000
122 -7.6450 2.00000
123 -7.6384 2.00000
124 -7.6025 2.00000
125 -7.5556 2.00000
126 -7.5291 2.00000
127 -7.5086 2.00000
128 -7.4750 2.00000
129 -7.4643 2.00000
130 -7.4314 2.00000
131 -7.3984 2.00000
132 -7.3930 2.00000
133 -7.3409 2.00000
134 -7.3301 2.00000
135 -7.3282 2.00000
136 -7.2337 2.00000
137 -7.1868 2.00000
138 -7.1628 2.00000
139 -6.9418 2.00000
140 -6.8507 2.00000
141 -6.7120 2.00000
142 -6.3409 2.00000
143 -6.0530 2.00000
144 -5.8090 2.00000
145 -5.7392 2.00000
146 -5.6615 2.00000
147 -5.6583 2.00000
148 -5.5802 2.00000
149 -5.4978 2.00000
150 -5.4629 2.00000
151 -5.4195 2.00000
152 -5.4039 2.00000
153 -5.3806 2.00000
154 -5.3462 2.00000
155 -5.3309 2.00000
156 -5.2868 2.00000
157 -5.2680 2.00000
158 -5.2660 2.00000
159 -5.2416 2.00000
160 -5.2115 2.00000
161 -5.1837 2.00000
162 -5.1493 2.00000
163 -5.1334 2.00000
164 -5.1216 2.00000
165 -5.1053 2.00000
166 -5.0854 2.00000
167 -5.0298 2.00000
168 -4.9892 2.00000
169 -4.9560 2.00000
170 -4.9257 2.00000
171 -4.9049 2.00000
172 -4.8834 2.00000
173 -4.8787 2.00000
174 -4.8335 2.00000
175 -4.8226 2.00000
176 -4.8047 2.00000
177 -4.7814 2.00000
178 -4.7530 2.00000
179 -4.7072 2.00000
180 -4.6933 2.00000
181 -4.6669 2.00000
182 -4.6413 2.00000
183 -4.6331 2.00000
184 -4.6194 2.00000
185 -4.5801 2.00000
186 -4.5578 2.00000
187 -4.5450 2.00000
188 -4.5349 2.00000
189 -4.5292 2.00000
190 -4.5121 2.00000
191 -4.4936 2.00000
192 -4.4369 2.00000
193 -4.4286 2.00000
194 -4.4077 2.00000
195 -4.3963 2.00000
196 -4.3918 2.00000
197 -4.3414 2.00000
198 -4.3342 2.00000
199 -4.3251 2.00000
200 -4.2761 2.00000
201 -4.2439 2.00000
202 -4.2014 2.00000
203 -4.1768 2.00000
204 -4.1564 2.00000
205 -4.1409 2.00000
206 -4.1222 2.00000
207 -4.1053 2.00000
208 -4.0750 2.00000
209 -4.0587 2.00000
210 -4.0390 2.00000
211 -4.0305 2.00000
212 -4.0113 2.00000
213 -3.9711 2.00000
214 -3.9014 2.00000
215 -3.8784 2.00000
216 -3.8626 2.00000
217 -3.8375 2.00000
218 -3.8065 2.00000
219 -3.7793 2.00000
220 -3.7697 2.00000
221 -3.7581 2.00000
222 -3.7262 2.00000
223 -3.7100 2.00000
224 -3.6856 2.00000
225 -3.6557 2.00000
226 -3.6217 2.00000
227 -3.6099 2.00000
228 -3.5883 2.00000
229 -3.5811 2.00000
230 -3.5703 2.00000
231 -3.5582 2.00000
232 -3.5490 2.00000
233 -3.5369 2.00000
234 -3.4805 2.00000
235 -3.4719 2.00000
236 -3.4210 2.00000
237 -3.4070 2.00000
238 -3.4021 2.00000
239 -3.3770 2.00000
240 -3.3651 2.00000
241 -3.3581 2.00000
242 -3.3101 2.00000
243 -3.2933 2.00000
244 -3.2743 2.00000
245 -3.2415 2.00000
246 -3.2058 2.00000
247 -3.1831 2.00000
248 -3.1650 2.00000
249 -3.1513 2.00000
250 -3.1480 2.00000
251 -3.1200 2.00000
252 -3.1029 2.00000
253 -3.0790 2.00000
254 -3.0492 2.00000
255 -3.0241 2.00000
256 -3.0009 2.00001
257 -2.9939 2.00001
258 -2.9609 2.00004
259 -2.9577 2.00004
260 -2.9376 2.00007
261 -2.9320 2.00009
262 -2.8936 2.00026
263 -2.8809 2.00036
264 -2.8544 2.00072
265 -2.8489 2.00083
266 -2.7994 2.00265
267 -2.7543 2.00672
268 -2.7405 2.00871
269 -2.6917 2.01984
270 -2.6664 2.02849
271 -2.6583 2.03165
272 -2.6041 2.05590
273 -2.5513 2.07091
274 -2.5443 2.07062
275 -2.5069 2.05179
276 -2.4920 2.03347
277 -2.4568 1.95634
278 -2.4307 1.86313
279 -2.4031 1.72744
280 -2.3955 1.68350
281 2.7082 -0.00000
282 3.1104 0.00000
283 3.6576 0.00000
284 4.0578 0.00000
285 4.3654 0.00000
286 4.3833 0.00000
287 4.4849 0.00000
288 4.5824 0.00000
289 4.6765 0.00000
290 4.8528 0.00000
291 4.9936 0.00000
292 5.0813 0.00000
293 5.1074 0.00000
294 5.2586 0.00000
295 5.2968 0.00000
296 5.3505 0.00000
297 5.3933 0.00000
298 5.4511 0.00000
299 5.5183 0.00000
300 5.5586 0.00000
301 5.5803 0.00000
302 5.7382 0.00000
303 5.7879 0.00000
304 5.8274 0.00000
305 5.8923 0.00000
306 5.9597 0.00000
307 6.0252 0.00000
308 6.1287 0.00000
309 6.1539 0.00000
310 6.2351 0.00000
311 6.2394 0.00000
312 6.2785 0.00000
313 6.3280 0.00000
314 6.3831 0.00000
315 6.4278 0.00000
316 6.4391 0.00000
317 6.4745 0.00000
318 6.4988 0.00000
319 6.5467 0.00000
320 6.5697 0.00000
321 6.6165 0.00000
322 6.6211 0.00000
323 6.6447 0.00000
324 6.7106 0.00000
325 6.7327 0.00000
326 6.7810 0.00000
327 6.7948 0.00000
328 6.8231 0.00000
329 6.8593 0.00000
330 6.8932 0.00000
331 6.9183 0.00000
332 6.9449 0.00000
333 6.9609 0.00000
334 7.0053 0.00000
335 7.0229 0.00000
336 7.0736 0.00000
337 7.1048 0.00000
338 7.1254 0.00000
339 7.1338 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1700 2.00000
2 -21.7102 2.00000
3 -21.5849 2.00000
4 -21.5265 2.00000
5 -21.4572 2.00000
6 -21.4380 2.00000
7 -21.4055 2.00000
8 -21.3403 2.00000
9 -21.2746 2.00000
10 -21.2578 2.00000
11 -21.2324 2.00000
12 -21.1886 2.00000
13 -21.1530 2.00000
14 -21.1359 2.00000
15 -21.1218 2.00000
16 -21.0878 2.00000
17 -21.0252 2.00000
18 -20.9757 2.00000
19 -20.7909 2.00000
20 -20.7716 2.00000
21 -20.7383 2.00000
22 -20.7166 2.00000
23 -20.6616 2.00000
24 -20.6212 2.00000
25 -20.4970 2.00000
26 -20.4790 2.00000
27 -20.4457 2.00000
28 -20.4255 2.00000
29 -20.4091 2.00000
30 -20.3675 2.00000
31 -20.2615 2.00000
32 -20.2363 2.00000
33 -20.1883 2.00000
34 -20.1751 2.00000
35 -20.1525 2.00000
36 -20.1499 2.00000
37 -20.1134 2.00000
38 -20.0534 2.00000
39 -20.0298 2.00000
40 -20.0108 2.00000
41 -19.9696 2.00000
42 -19.9339 2.00000
43 -19.9047 2.00000
44 -19.8824 2.00000
45 -19.8701 2.00000
46 -19.8504 2.00000
47 -19.8339 2.00000
48 -19.8201 2.00000
49 -19.7806 2.00000
50 -19.7755 2.00000
51 -19.7553 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57550.77949 57693.47022-69086.25163 21.53013 288.02741 -215.37995
Hartree 67685.64656 67421.41718-56937.18795 33.21492 282.06480 -100.40422
E(xc) -2611.31905 -2609.20555 -2611.00403 0.88748 -0.09605 -0.49930
Local ************************118130.81767 -29.84094 -572.24914 275.70779
n-local -802.10464 -794.22334 -778.03242 -8.97964 -1.04481 -2.25545
augment 337.21114 330.61488 328.82978 -0.46946 0.30639 2.71589
Kinetic 10564.41746 10458.60219 10428.13369 -9.40725 3.60847 41.14587
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1215027 -25.0555112 -41.0976836 6.9352408 0.6170666 1.0306246
in kB -10.8911358 -18.0460224 -29.6002629 4.9950492 0.4444370 0.7422988
external PRESSURE = -19.5124737 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.131E-03 -.398E-03 0.155E-03
-.773E+02 -.455E+02 0.116E+03 0.954E+02 0.569E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 -.480E-03 -.127E-03 0.732E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.312E-03 -.150E-03 0.116E-02
-.647E+02 -.106E+03 -.482E+03 0.730E+02 0.130E+03 0.477E+03 -.826E+01 -.243E+02 0.527E+01 -.250E-03 -.797E-04 0.719E-03
-.902E-01 0.700E+02 0.696E+03 0.510E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.457E-03 -.383E-03 0.553E-03
0.740E+01 0.609E+02 -.124E+03 -.115E+02 -.766E+02 0.110E+03 0.530E+01 0.154E+02 0.122E+02 -.485E-03 -.105E-03 0.974E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.556E-03 -.212E-03 0.103E-02
-.259E+01 -.147E+03 -.321E+03 -.462E+01 0.168E+03 0.335E+03 0.721E+01 -.211E+02 -.140E+02 -.108E-03 -.506E-04 0.612E-03
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.884E-03 0.228E-04 0.113E-02
0.221E+02 0.221E+03 -.892E+03 -.285E+02 -.245E+03 0.907E+03 0.639E+01 0.239E+02 -.148E+02 0.593E-04 0.103E-03 0.518E-04
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.746E-04 0.206E-04 0.814E-03
0.806E+02 0.121E+03 -.992E+03 -.931E+02 -.124E+03 0.102E+04 0.124E+02 0.315E+01 -.290E+02 0.164E-03 0.207E-03 0.130E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.430E-03 -.157E-03 0.651E-03
0.448E+02 -.572E+02 -.112E+03 -.560E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.556E-04 0.399E-04 0.617E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.405E-03 0.582E-04 0.114E-02
0.863E+01 0.314E+01 -.491E+03 -.949E+01 -.177E+02 0.480E+03 0.839E+00 0.146E+02 0.107E+02 -.282E-03 0.138E-04 0.571E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.207E-03 0.572E-03 0.250E-03
-.604E+02 -.363E+02 0.813E+02 0.755E+02 0.483E+02 -.943E+02 -.151E+02 -.119E+02 0.129E+02 -.517E-03 0.225E-03 0.822E-03
-.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.319E-03 0.207E-03 0.977E-03
-.108E+03 0.612E+02 -.643E+03 0.127E+03 -.690E+02 0.651E+03 -.188E+02 0.781E+01 -.755E+01 -.351E-03 0.778E-04 0.364E-03
0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.494E-03 0.236E-03 0.390E-03
0.472E+02 0.640E+02 -.179E+03 -.610E+02 -.772E+02 0.164E+03 0.130E+02 0.135E+02 0.175E+02 -.459E-03 0.187E-03 0.918E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.632E-03 0.355E-03 0.780E-03
0.278E+02 0.172E+02 -.389E+03 -.380E+02 -.106E+02 0.401E+03 0.103E+02 -.653E+01 -.122E+02 -.155E-03 0.115E-03 0.560E-03
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.737E-03 -.477E-04 0.117E-02
0.862E+02 -.113E+03 -.650E+03 -.106E+03 0.114E+03 0.631E+03 0.197E+02 -.310E+00 0.194E+02 0.479E-04 -.373E-04 0.243E-03
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.234E-03 0.156E-03 0.913E-03
0.249E+02 -.123E+03 -.865E+03 0.240E+01 0.101E+03 0.866E+03 -.273E+02 0.219E+02 -.140E+01 0.623E-04 0.296E-04 -.444E-04
0.861E+02 0.910E+02 -.919E+03 -.959E+02 -.942E+02 0.933E+03 0.996E+01 0.321E+01 -.137E+02 0.170E-03 0.645E-04 0.974E-04
0.143E+02 -.225E+02 -.507E+03 -.349E+02 0.490E+02 0.501E+03 0.207E+02 -.265E+02 0.693E+01 0.291E-03 -.842E-05 0.442E-03
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0.749E+02 -.145E+03 -.682E+03 -.864E+02 0.168E+03 0.655E+03 0.115E+02 -.223E+02 0.267E+02 0.234E-03 -.345E-03 0.641E-03
-.111E+03 0.110E+03 -.921E+03 0.108E+03 -.147E+03 0.932E+03 0.272E+01 0.368E+02 -.115E+02 0.689E-04 -.535E-04 -.636E-03
0.151E+03 -.138E+03 -.848E+03 -.181E+03 0.159E+03 0.831E+03 0.299E+02 -.215E+02 0.172E+02 -.312E-04 -.539E-03 -.880E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.992E-04 0.834E-04 -.360E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.237E-04 -.101E-03 -.866E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.127E-03 0.135E-03 0.182E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.147E-04 0.837E-04 -.926E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.325E-04 0.574E-04 0.376E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.739E-05 -.112E-03 -.563E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.445E-04 0.882E-04 0.106E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.357E-05 0.957E-04 -.550E-04
-.273E+02 0.400E+02 -.283E+02 0.325E+02 -.434E+02 0.236E+02 -.525E+01 0.337E+01 0.463E+01 0.332E-04 -.189E-04 0.523E-04
0.452E+02 0.544E+02 -.941E+02 -.509E+02 -.590E+02 0.907E+02 0.574E+01 0.464E+01 0.342E+01 0.214E-04 0.703E-04 0.857E-04
0.493E+02 -.743E+02 -.146E+03 -.543E+02 0.808E+02 0.145E+03 0.505E+01 -.652E+01 0.550E+00 0.453E-04 -.861E-04 -.578E-04
-.257E+02 0.743E+02 -.160E+03 0.279E+02 -.821E+02 0.160E+03 -.219E+01 0.780E+01 -.287E+00 -.332E-04 0.104E-03 0.662E-04
0.243E+02 -.565E+01 -.193E+03 -.287E+02 0.317E+01 0.199E+03 0.438E+01 0.248E+01 -.633E+01 0.830E-04 -.172E-04 -.562E-04
-.757E+02 -.542E+02 -.163E+03 0.818E+02 0.598E+02 0.164E+03 -.608E+01 -.555E+01 -.127E+01 -.254E-04 -.101E-03 -.123E-03
-.555E+01 -.336E+01 -.197E+03 0.770E+01 0.239E+01 0.205E+03 -.206E+01 0.930E+00 -.814E+01 -.120E-04 -.863E-04 -.257E-03
0.349E+02 -.776E+02 -.202E+03 -.369E+02 0.826E+02 0.208E+03 0.206E+01 -.522E+01 -.606E+01 0.249E-04 -.123E-03 -.117E-03
-----------------------------------------------------------------------------------------------
-.927E+02 -.848E+02 0.494E+02 0.355E-13 -.384E-12 0.597E-11 0.926E+02 0.847E+02 -.494E+02 0.200E-02 -.675E-03 0.533E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031103 0.037855 0.018557
3.58065 1.22216 7.20237 -0.057643 -0.052567 0.026995
2.96424 0.87524 14.27884 0.003939 0.016400 0.041774
0.91763 3.88766 3.51309 -0.025526 -0.007230 0.092801
0.84938 3.73618 10.84339 -0.169319 0.291685 -0.585816
3.36384 3.62790 5.36278 0.018674 0.007753 0.074229
3.32089 3.42512 12.59066 0.029373 0.040210 -0.035249
1.19462 6.16473 8.95528 -0.034710 -0.138411 0.106708
3.63807 6.09720 7.19090 0.023729 0.018077 0.109954
3.09005 5.83389 14.39226 -0.098023 0.039650 -0.252535
1.04515 8.74535 3.44062 0.020777 -0.006255 0.100130
0.79931 8.55019 10.86674 0.255175 -0.076124 -0.039760
3.44327 8.50887 5.35962 -0.006470 -0.042150 0.105445
3.30604 8.20208 12.61936 0.025353 -0.076573 -0.008091
6.02722 1.70194 9.06670 0.054885 -0.087277 -0.219634
8.41137 0.97806 7.22696 0.066831 0.002952 0.008977
7.91180 1.19530 14.45297 -0.041435 0.037368 0.032561
5.75312 3.60997 3.48643 0.012291 0.016300 0.092739
5.78579 4.15253 10.80634 -0.197086 0.873406 -0.305403
8.19149 3.40094 5.38287 0.024477 0.006541 0.092509
8.10249 3.44869 12.56129 0.038259 0.021525 0.052958
6.09912 6.62892 9.02959 -0.063712 -0.060348 0.124582
8.47371 5.90592 7.15372 -0.006808 0.034071 0.086020
7.93246 6.40884 15.30685 0.073030 0.044491 0.014444
5.82431 8.48726 3.46446 -0.002498 0.014856 0.093197
5.68854 9.02657 10.85883 0.364931 -0.657054 0.549716
8.28989 8.29991 5.31138 0.006738 -0.008009 0.133628
8.13065 8.34733 12.77398 -0.025896 -0.060839 0.080283
9.39452 3.78866 15.24099 -0.010568 0.078654 -0.025656
5.29594 2.13201 15.30819 0.023232 -0.054799 -0.039734
6.08929 4.71610 16.91824 0.103880 -0.126615 -0.133202
0.63546 0.18203 2.42785 -0.013175 -0.007327 -0.033312
0.73207 0.31376 10.27931 -0.120661 0.006303 -0.078459
2.87554 2.37976 6.29488 -0.006346 0.043201 -0.023418
2.99306 1.84876 12.95955 -0.032494 -0.060484 -0.009826
1.44258 2.65182 2.52740 0.007174 0.005202 -0.043957
1.45982 2.72874 9.72879 -0.025458 -0.078509 -0.033015
4.01271 4.80434 6.28263 0.007292 -0.110823 -0.061244
3.44692 4.31527 13.95473 -0.025061 -0.036303 -0.032401
4.47080 3.04400 4.31939 0.059422 -0.023215 -0.054463
4.30768 3.68722 11.26732 -0.525088 -0.650249 1.385596
2.10813 4.27747 4.56105 -0.071810 0.018625 -0.058562
1.86524 3.95700 12.05753 -0.008398 -0.000651 -0.002551
2.54297 0.71836 8.35384 0.040313 -0.001137 -0.025700
1.46948 0.73575 14.92007 -0.010579 -0.001015 -0.006630
0.07447 1.44374 7.88135 -0.019636 0.026183 -0.039588
8.72751 2.26196 15.41134 -0.015154 -0.055044 -0.000302
0.43282 5.10407 2.57692 0.003606 -0.001344 -0.021284
0.62879 5.16990 10.11027 -0.212201 0.095677 -0.307074
2.94232 7.26556 6.29074 -0.023306 0.084482 -0.069889
3.64326 6.71066 13.12406 -0.074845 -0.007313 -0.022042
1.55355 7.46494 2.50534 0.000904 -0.013760 -0.035875
1.34154 7.61766 9.66182 -0.034563 0.084784 0.051261
4.04763 9.70253 6.29233 0.017270 -0.063791 -0.045992
3.62491 9.19736 13.86605 0.006058 0.036209 0.020775
4.58206 7.92083 4.35471 0.065720 0.006980 -0.046716
4.22387 8.51366 11.33720 0.434120 0.291992 -0.543255
2.21342 9.14452 4.50882 -0.071304 0.020280 -0.059158
1.75935 8.45639 12.18025 -0.075000 0.045035 -0.034072
2.63791 5.65983 8.40368 0.021562 0.019813 -0.054344
0.21787 6.29261 7.66720 0.003792 0.043206 -0.052503
9.07983 5.30929 15.86869 0.034430 0.068016 0.000176
5.37499 9.65934 2.45523 0.032352 -0.019882 -0.030529
5.54627 0.81586 10.35004 0.084864 -0.049446 0.241745
7.90330 1.93310 6.01566 -0.023181 0.065658 -0.032666
7.60884 1.95367 13.02470 -0.005941 -0.001863 0.014178
6.27660 2.34148 2.54339 -0.003120 -0.009366 -0.037172
6.35765 3.19769 9.61702 0.058244 -0.048022 0.192719
8.50401 4.36893 6.64983 -0.003292 -0.109939 -0.089268
8.91014 4.19456 13.73546 -0.017198 -0.022041 -0.025662
9.43985 3.24281 4.36181 0.097179 -0.018015 -0.077902
9.16057 3.21527 11.41894 1.150532 -0.286869 -1.788342
6.91752 3.98328 4.56456 -0.073473 0.020754 -0.055870
6.81725 4.26179 12.05980 -0.010500 0.012755 -0.009766
7.33201 0.98390 8.43668 -0.099552 0.030888 0.061895
6.50493 0.96682 15.27993 -0.046599 0.035045 0.001894
4.89063 1.84584 7.92346 0.036846 0.015832 0.049092
3.84360 1.43896 15.54478 -0.006720 0.026074 -0.035978
5.33828 4.79881 2.48351 0.016470 0.009867 -0.050235
5.66636 5.67604 10.26968 -0.176599 0.023297 -0.316027
7.98832 6.81285 5.89714 -0.019063 0.074190 -0.068396
8.01774 7.00685 13.75206 -0.021149 0.040654 0.022427
6.31671 7.20436 2.52549 0.008101 -0.000527 -0.032191
6.25662 8.12866 9.63391 -0.010356 0.114900 -0.055908
8.60621 9.23844 6.60336 0.005555 -0.078115 -0.065124
8.61547 9.53814 13.90996 -0.009132 -0.003071 0.001334
9.53717 8.16664 4.29089 0.095661 -0.003833 -0.076045
9.06503 8.10797 11.39279 -0.869178 0.209415 1.883208
7.01990 8.89665 4.49628 -0.083163 0.053076 -0.079239
6.69510 8.85545 12.17197 -0.019811 0.018849 -0.019219
7.50172 6.09504 8.43550 0.004069 -0.017409 -0.030565
6.54312 5.58639 15.58328 -0.011074 -0.024031 0.023586
5.00684 6.67406 7.83667 -0.033280 0.014593 -0.084394
3.89019 6.02488 15.78423 -0.002343 0.259077 0.401255
5.45958 3.29217 16.41066 0.088785 0.054971 0.088577
5.30103 2.70898 13.76148 -0.003100 -0.016574 0.046033
8.11249 7.63179 16.38985 0.010752 0.009533 -0.029250
1.17750 3.56076 15.73853 0.014896 0.029253 -0.006521
1.54218 6.33953 14.56426 -0.030931 0.006603 -0.040689
7.38911 4.23323 17.82279 0.006883 -0.052936 -0.005262
5.11366 5.56050 17.94145 -0.112425 0.044946 -0.124307
0.94317 1.12583 2.52410 -0.000756 -0.005274 0.006023
1.88421 2.93589 1.71068 0.006883 -0.012194 0.020351
0.87289 5.99837 2.57787 -0.000504 -0.008306 0.011517
1.98471 7.71363 1.67129 0.001179 -0.009579 0.035130
5.71013 0.85173 2.54231 0.001246 -0.014580 -0.011738
6.65283 2.60701 1.68821 0.002107 -0.006496 0.025834
5.71277 5.72099 2.54868 0.005573 -0.006906 0.008900
6.70632 7.45709 1.67235 0.008032 -0.011936 0.031582
5.97883 2.26847 13.19962 -0.025114 0.020168 0.020666
0.79279 0.17863 14.48659 -0.013555 -0.003835 -0.003051
7.50663 8.38714 16.29787 0.029481 0.006094 0.028355
1.42183 2.61133 15.75920 0.008569 0.000637 0.000443
1.03318 6.02362 15.33723 -0.030841 0.002386 -0.000475
8.07908 4.90181 17.95980 0.087660 0.004823 0.010506
5.37165 5.43686 18.86445 0.094776 -0.045564 0.254176
3.62145 6.65374 16.47782 0.093891 -0.230295 -0.254937
-----------------------------------------------------------------------------------
total drift: -0.021964 -0.027358 0.033501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5822607497 eV
energy without entropy= -846.7320988739 energy(sigma->0) = -846.63220679
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.473 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.510 2.137
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 1.003 0.531 2.162
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 0.988 0.520 2.131
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 0.932 0.457 2.006
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 0.598 0.887 0.428 1.914
29 0.622 0.951 0.469 2.042
30 0.625 0.972 0.491 2.088
31 0.622 0.951 0.470 2.043
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 1.236 2.976 0.006 4.218
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 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.961 0.006 4.203
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 2.990 0.006 4.236
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 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 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 4.246
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 1.241 2.951 0.007 4.198
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
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 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.977 0.010 4.227
95 1.229 3.001 0.005 4.234
96 1.247 2.976 0.011 4.233
97 1.244 2.953 0.011 4.207
98 1.247 2.956 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.954 0.011 4.210
101 1.247 2.953 0.011 4.211
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 0.154
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 0.155
115 0.154 0.006 0.000 0.160
116 0.156 0.006 0.000 0.162
117 0.150 0.006 0.000 0.157
--------------------------------------------------
tot 108.15 239.31 16.11 363.57
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1108.368
User time (sec): 917.312
System time (sec): 191.056
Elapsed time (sec): 1109.014
Maximum memory used (kb): 944220.
Average memory used (kb): N/A
Minor page faults: 339935
Major page faults: 0
Voluntary context switches: 25086