./iterations/neb0_image09_iter31_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 05:53:05
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 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.537- 39 1.64 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 0.318 0.599 0.615- 94 1.61 39 1.62 51 1.64 99 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 0.122 0.617- 66 1.64 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- 97 1.64 92 1.64 82 1.66 62 1.68
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 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.624 0.485 0.722- 95 1.64 101 1.64 92 1.66 100 1.67
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 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.192 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.375 0.689 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- 12 1.63 14 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 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 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 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 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 1.69
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 0.98 10 1.61
95 0.560 0.337 0.700- 30 1.61 31 1.64
96 0.544 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.159 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.67
101 0.526 0.571 0.766- 116 0.96 31 1.64
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.696- 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 0.502 0.766- 100 0.97
116 0.551 0.558 0.805- 101 0.96
117 0.372 0.684 0.704- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304560660 0.089730490 0.609567100
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341145180 0.351615820 0.537480470
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318035650 0.598968560 0.614832300
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339402020 0.841512790 0.538634400
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811945370 0.122401570 0.616819150
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831681960 0.353871690 0.536248340
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814347300 0.657602110 0.653139880
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834492330 0.856154120 0.545352850
0.964309880 0.388981330 0.650494040
0.544100410 0.217784880 0.653322470
0.623572620 0.484684210 0.721983320
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307361370 0.189592070 0.553156410
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354131600 0.442694280 0.596006370
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191566210 0.405991050 0.514739650
0.260968990 0.073721060 0.356579720
0.151114170 0.075466950 0.636774660
0.007642540 0.148162020 0.336411780
0.895585690 0.231827570 0.657746180
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374607830 0.688563350 0.560442240
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371850310 0.943574940 0.591999050
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180594890 0.867727680 0.519811400
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932137530 0.545311190 0.677200730
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781090180 0.200337050 0.555883470
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914272770 0.430341820 0.586312070
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699708150 0.437342740 0.514796990
0.752439570 0.100971920 0.360115750
0.667514630 0.098365990 0.651942390
0.501895550 0.189427200 0.338209490
0.394784160 0.147544500 0.663339030
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823391930 0.718969980 0.586988670
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884975630 0.978785230 0.593530450
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687277850 0.908838930 0.519570280
0.769855280 0.625497020 0.360065400
0.671189080 0.573315340 0.664615220
0.513820880 0.684917630 0.334504850
0.399267970 0.618317750 0.674250010
0.560453200 0.337497820 0.700489120
0.544341520 0.277495590 0.587550260
0.831793550 0.782499190 0.699428040
0.121037370 0.365100920 0.671862460
0.158610990 0.650778490 0.621727440
0.758150220 0.433556100 0.760743310
0.525600960 0.571144970 0.766237310
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
0.613667050 0.232936110 0.563393650
0.081365760 0.018392770 0.618378520
0.770353350 0.860327030 0.695522000
0.145943200 0.267531800 0.672664210
0.106228460 0.617799380 0.654642420
0.829252090 0.502372100 0.766459320
0.550857270 0.557953180 0.805424150
0.371750020 0.684258310 0.703544230
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
0.30456066 0.08973049 0.60956710
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34114518 0.35161582 0.53748047
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31803565 0.59896856 0.61483230
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33940202 0.84151279 0.53863440
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81194537 0.12240157 0.61681915
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83168196 0.35387169 0.53624834
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81434730 0.65760211 0.65313988
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83449233 0.85615412 0.54535285
0.96430988 0.38898133 0.65049404
0.54410041 0.21778488 0.65332247
0.62357262 0.48468421 0.72198332
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30736137 0.18959207 0.55315641
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35413160 0.44269428 0.59600637
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19156621 0.40599105 0.51473965
0.26096899 0.07372106 0.35657972
0.15111417 0.07546695 0.63677466
0.00764254 0.14816202 0.33641178
0.89558569 0.23182757 0.65774618
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37460783 0.68856335 0.56044224
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37185031 0.94357494 0.59199905
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18059489 0.86772768 0.51981140
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93213753 0.54531119 0.67720073
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78109018 0.20033705 0.55588347
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91427277 0.43034182 0.58631207
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69970815 0.43734274 0.51479699
0.75243957 0.10097192 0.36011575
0.66751463 0.09836599 0.65194239
0.50189555 0.18942720 0.33820949
0.39478416 0.14754450 0.66333903
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82339193 0.71896998 0.58698867
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88497563 0.97878523 0.59353045
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68727785 0.90883893 0.51957028
0.76985528 0.62549702 0.36006540
0.67118908 0.57331534 0.66461522
0.51382088 0.68491763 0.33450485
0.39926797 0.61831775 0.67425001
0.56045320 0.33749782 0.70048912
0.54434152 0.27749559 0.58755026
0.83179355 0.78249919 0.69942804
0.12103737 0.36510092 0.67186246
0.15861099 0.65077849 0.62172744
0.75815022 0.43355610 0.76074331
0.52560096 0.57114497 0.76623731
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
0.61366705 0.23293611 0.56339365
0.08136576 0.01839277 0.61837852
0.77035335 0.86032703 0.69552200
0.14594320 0.26753180 0.67266421
0.10622846 0.61779938 0.65464242
0.82925209 0.50237210 0.76645932
0.55085727 0.55795318 0.80542415
0.37175002 0.68425831 0.70354423
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96773653 0.87436261 14.28074296
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32422780 3.42625707 12.59192046
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09904115 5.83654132 14.40409438
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30724189 8.19996991 12.61895436
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91185551 1.19272007 14.45064166
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10417516 3.44823899 12.56305451
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93526068 6.40788539 15.30155210
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13156030 8.34263971 12.77635206
9.39654405 3.79035855 15.23956621
5.30188851 2.12216556 15.30582976
6.07629115 4.72291804 16.91439419
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99502754 1.84744580 12.95917136
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45077163 4.31375473 13.96304651
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86668245 3.95610671 12.05915580
2.54296535 0.71836160 8.35383557
1.47250483 0.73537411 14.91815297
0.07447136 1.44373813 7.88134753
8.72687355 2.25900203 15.40946703
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.65029857 6.70958162 13.12986146
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62342841 9.19449616 13.86916430
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75977440 8.45541619 12.17797514
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08304638 5.31368673 15.86524200
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61119266 1.95214832 13.02306005
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90896644 4.19338840 13.73593156
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81818012 4.26160761 12.06049915
7.33201195 0.98390270 8.43667655
6.50447616 0.95850968 15.27349769
4.89063085 1.84583925 7.92346370
3.84690319 1.43772082 15.54049453
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02339445 7.00587356 13.75178272
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62348573 9.53759649 13.90504145
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69705530 8.85601736 12.17232626
7.50171620 6.09504312 8.43549697
6.54028118 5.58656813 15.57039270
5.00683508 6.67405656 7.83667258
3.89059487 6.02508602 15.79611347
5.46123533 3.28868676 16.41083495
5.30423796 2.70400583 13.76493948
8.10526253 7.62492251 16.38597630
1.17942687 3.55766020 15.74017872
1.54555624 6.34139386 14.56563151
7.38765835 4.22470938 17.82245083
5.12162395 5.56541935 17.95116250
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
5.97976811 2.26980400 13.19900615
0.79285400 0.17922504 14.48717409
7.50656956 8.38330188 16.29446685
1.42211724 2.60691547 15.75896186
1.03512411 6.02003485 15.33675313
8.08049773 4.89527450 17.95636368
5.36772951 5.43687433 18.86921925
3.62245115 6.66763194 16.48240909
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1353 (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) : 0.4236264E+04 (-0.2386276E+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 = 46152.29620621
-Hartree energ DENC = -76258.60017427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275184
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01359625
eigenvalues EBANDS = -1930.39821943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.26407701 eV
energy without entropy = 4236.25048076 energy(sigma->0) = 4236.25954493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662728E+04 (-0.4562364E+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 = 46152.29620621
-Hartree energ DENC = -76258.60017427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275184
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161382
eigenvalues EBANDS = -6593.12410669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.46379268 eV
energy without entropy = -426.47540651 energy(sigma->0) = -426.46766396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163659E+03 (-0.5141640E+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 = 46152.29620621
-Hartree energ DENC = -76258.60017427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275184
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16632661
eigenvalues EBANDS = -7109.64469404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.82966724 eV
energy without entropy = -942.99599386 energy(sigma->0) = -942.88510945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238297E+02 (-0.1233746E+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 = 46152.29620621
-Hartree energ DENC = -76258.60017427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275184
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17231488
eigenvalues EBANDS = -7122.03365328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21263822 eV
energy without entropy = -955.38495310 energy(sigma->0) = -955.27007651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4078895E+00 (-0.4073531E+00)
number of electron 560.0000420 magnetization
augmentation part 51.8796245 magnetization
Broyden mixing:
rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -76258.60017427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275184
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17178172
eigenvalues EBANDS = -7122.44100962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.62052772 eV
energy without entropy = -955.79230943 energy(sigma->0) = -955.67778829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079547E+03 (-0.4713310E+02)
number of electron 560.0000348 magnetization
augmentation part 42.2400258 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -77585.86916981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73876777
PAW double counting = 45895.97404602 -45499.33763517
entropy T*S EENTRO = 0.07160283
eigenvalues EBANDS = -5747.25677272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.66578387 eV
energy without entropy = -847.73738670 energy(sigma->0) = -847.68965148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6287248E+00 (-0.1474376E+01)
number of electron 560.0000346 magnetization
augmentation part 41.5575919 magnetization
Broyden mixing:
rms(total) = 0.14820E+01 rms(broyden)= 0.14818E+01
rms(prec ) = 0.15123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
1.2770 1.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -77804.50845139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.87240003
PAW double counting = 65487.74985669 -65090.78800001
entropy T*S EENTRO = 0.11307385
eigenvalues EBANDS = -5539.48931545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03705907 eV
energy without entropy = -847.15013292 energy(sigma->0) = -847.07475035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3192852E+00 (-0.2032234E+00)
number of electron 560.0000351 magnetization
augmentation part 41.7733049 magnetization
Broyden mixing:
rms(total) = 0.60625E+00 rms(broyden)= 0.60616E+00
rms(prec ) = 0.62544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
1.0709 1.0709 2.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -77919.79024690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94265100
PAW double counting = 75925.61954998 -75528.67827211
entropy T*S EENTRO = 0.04770556
eigenvalues EBANDS = -5427.87253862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71777391 eV
energy without entropy = -846.76547947 energy(sigma->0) = -846.73367576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.9538577E-01 (-0.7346294E-01)
number of electron 560.0000350 magnetization
augmentation part 41.7050484 magnetization
Broyden mixing:
rms(total) = 0.14263E+00 rms(broyden)= 0.14244E+00
rms(prec ) = 0.15718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
2.4775 1.1343 1.1343 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78037.02113185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97133702
PAW double counting = 82718.84990194 -82322.45759131
entropy T*S EENTRO = 0.04944817
eigenvalues EBANDS = -5315.02772931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62238813 eV
energy without entropy = -846.67183631 energy(sigma->0) = -846.63887086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1211700E-01 (-0.1584738E-01)
number of electron 560.0000350 magnetization
augmentation part 41.6683867 magnetization
Broyden mixing:
rms(total) = 0.13226E+00 rms(broyden)= 0.13177E+00
rms(prec ) = 0.14661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.5034 1.2273 1.0880 0.7405 0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78069.10656584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09137991
PAW double counting = 83234.27226720 -82837.91396563
entropy T*S EENTRO = 0.07425700
eigenvalues EBANDS = -5284.04102097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61027114 eV
energy without entropy = -846.68452813 energy(sigma->0) = -846.63502347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.2323709E-01 (-0.3066300E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6652108 magnetization
Broyden mixing:
rms(total) = 0.95327E-01 rms(broyden)= 0.94696E-01
rms(prec ) = 0.11276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
2.5227 1.5803 1.0122 0.9623 0.9623 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78077.83904044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23026597
PAW double counting = 83138.15539841 -82741.76397710
entropy T*S EENTRO = 0.10717414
eigenvalues EBANDS = -5275.49023221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58703404 eV
energy without entropy = -846.69420818 energy(sigma->0) = -846.62275875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) : 0.2097048E-01 (-0.4158843E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6683340 magnetization
Broyden mixing:
rms(total) = 0.97215E-01 rms(broyden)= 0.96641E-01
rms(prec ) = 0.11161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.5449 1.5998 1.0216 0.9247 0.9247 0.3857 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78086.48956297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36847894
PAW double counting = 82855.22181794 -82458.76415693
entropy T*S EENTRO = 0.12730049
eigenvalues EBANDS = -5267.04331823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56606356 eV
energy without entropy = -846.69336405 energy(sigma->0) = -846.60849706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.9548666E-02 (-0.7835387E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6658927 magnetization
Broyden mixing:
rms(total) = 0.45631E-01 rms(broyden)= 0.45117E-01
rms(prec ) = 0.57023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.5552 1.7055 1.0558 1.0558 1.0350 0.6007 0.4459 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78095.16077656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45746352
PAW double counting = 82814.18412322 -82417.70951567
entropy T*S EENTRO = 0.13529872
eigenvalues EBANDS = -5258.47648532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55651489 eV
energy without entropy = -846.69181361 energy(sigma->0) = -846.60161446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4859376E-02 (-0.1595709E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6689200 magnetization
Broyden mixing:
rms(total) = 0.38537E-01 rms(broyden)= 0.38386E-01
rms(prec ) = 0.49153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
2.5798 1.5515 1.1836 1.1836 1.0744 0.6828 0.6828 0.3744 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78106.21832005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54761410
PAW double counting = 82650.45954843 -82253.94123614
entropy T*S EENTRO = 0.13868662
eigenvalues EBANDS = -5247.55132567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55165552 eV
energy without entropy = -846.69034214 energy(sigma->0) = -846.59788439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1530684E-03 (-0.2949381E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6668489 magnetization
Broyden mixing:
rms(total) = 0.34823E-01 rms(broyden)= 0.34575E-01
rms(prec ) = 0.48166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
2.4808 2.4808 1.0306 1.0306 1.0372 1.0372 0.5659 0.5659 0.3563 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78112.88508770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59828424
PAW double counting = 82622.18501375 -82225.65516349
entropy T*S EENTRO = 0.13866760
eigenvalues EBANDS = -5240.94659404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55150245 eV
energy without entropy = -846.69017004 energy(sigma->0) = -846.59772498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.3136269E-03 (-0.3164529E-02)
number of electron 560.0000348 magnetization
augmentation part 41.6664460 magnetization
Broyden mixing:
rms(total) = 0.48806E-01 rms(broyden)= 0.48415E-01
rms(prec ) = 0.64161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
2.5775 2.4238 1.0739 1.0739 1.0346 1.0346 0.6969 0.4522 0.4522 0.3113
0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78125.22271350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67272353
PAW double counting = 82449.99188140 -82053.42557811
entropy T*S EENTRO = 0.14464995
eigenvalues EBANDS = -5228.72615654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55181607 eV
energy without entropy = -846.69646602 energy(sigma->0) = -846.60003272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3183380E-02 (-0.1191627E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6654172 magnetization
Broyden mixing:
rms(total) = 0.19909E-01 rms(broyden)= 0.19765E-01
rms(prec ) = 0.27252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
2.6067 2.3877 1.4587 1.4587 1.0551 1.0551 0.7551 0.7551 0.4380 0.4380
0.3164 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78129.98736213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69740306
PAW double counting = 82436.40407652 -82039.82922977
entropy T*S EENTRO = 0.14380552
eigenvalues EBANDS = -5223.99070308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54863269 eV
energy without entropy = -846.69243821 energy(sigma->0) = -846.59656787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2643853E-02 (-0.5966104E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6667333 magnetization
Broyden mixing:
rms(total) = 0.19369E-01 rms(broyden)= 0.19118E-01
rms(prec ) = 0.26107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
2.8048 2.5376 1.3258 1.3258 1.1626 1.1626 0.7454 0.7350 0.7350 0.4105
0.4105 0.3242 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78141.27879987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72309402
PAW double counting = 82445.20695577 -82048.61934117
entropy T*S EENTRO = 0.14521941
eigenvalues EBANDS = -5212.74178190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55127655 eV
energy without entropy = -846.69649596 energy(sigma->0) = -846.59968302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1764373E-02 (-0.2296647E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6668431 magnetization
Broyden mixing:
rms(total) = 0.11898E-01 rms(broyden)= 0.11880E-01
rms(prec ) = 0.15516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
3.2947 2.5988 1.4398 1.4398 1.1858 1.1858 0.7875 0.7875 0.7796 0.7796
0.4163 0.4163 0.3228 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78148.28876587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75133523
PAW double counting = 82432.38377236 -82035.78974368
entropy T*S EENTRO = 0.14722158
eigenvalues EBANDS = -5205.77023775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55304092 eV
energy without entropy = -846.70026250 energy(sigma->0) = -846.60211478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.3605083E-02 (-0.3243740E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6650010 magnetization
Broyden mixing:
rms(total) = 0.18154E-01 rms(broyden)= 0.17989E-01
rms(prec ) = 0.24204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
3.9097 2.6070 1.8564 1.2942 1.2942 1.1100 0.9589 0.9589 0.7564 0.7564
0.6974 0.4248 0.4248 0.3223 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78155.11926589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78002939
PAW double counting = 82417.85311150 -82021.25586466
entropy T*S EENTRO = 0.14846944
eigenvalues EBANDS = -5198.97650297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55664600 eV
energy without entropy = -846.70511544 energy(sigma->0) = -846.60613582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2093953E-02 (-0.1765110E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6649223 magnetization
Broyden mixing:
rms(total) = 0.71786E-02 rms(broyden)= 0.71152E-02
rms(prec ) = 0.87213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
4.3336 2.6081 2.2933 1.3675 1.3675 1.0289 1.0289 0.7613 0.7613 0.9027
0.7250 0.7250 0.4233 0.4233 0.3223 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78159.53091136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78385374
PAW double counting = 82451.52387435 -82054.92885791
entropy T*S EENTRO = 0.14830028
eigenvalues EBANDS = -5194.56837626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55873996 eV
energy without entropy = -846.70704024 energy(sigma->0) = -846.60817338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1451577E-02 (-0.3870418E-04)
number of electron 560.0000349 magnetization
augmentation part 41.6649411 magnetization
Broyden mixing:
rms(total) = 0.33622E-02 rms(broyden)= 0.33227E-02
rms(prec ) = 0.41692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
4.8931 2.6410 2.3047 1.4846 1.4846 0.8195 0.8195 1.0263 1.0263 1.0027
0.7409 0.7409 0.7433 0.4238 0.4238 0.3223 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78162.10251953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78980196
PAW double counting = 82470.08769668 -82073.49523162
entropy T*S EENTRO = 0.14854961
eigenvalues EBANDS = -5192.00186584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56019153 eV
energy without entropy = -846.70874114 energy(sigma->0) = -846.60970807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1069287E-02 (-0.1373282E-04)
number of electron 560.0000349 magnetization
augmentation part 41.6648527 magnetization
Broyden mixing:
rms(total) = 0.28338E-02 rms(broyden)= 0.28286E-02
rms(prec ) = 0.40310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
5.7429 2.6626 2.2289 1.8531 1.2877 1.2877 1.1051 1.1051 0.7699 0.7699
0.8195 0.8195 0.6842 0.6842 0.4237 0.4237 0.3223 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78163.57753274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79054452
PAW double counting = 82475.96601458 -82079.37510931
entropy T*S EENTRO = 0.14854677
eigenvalues EBANDS = -5190.52710185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56126082 eV
energy without entropy = -846.70980759 energy(sigma->0) = -846.61077641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.6242122E-03 (-0.5630866E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6648647 magnetization
Broyden mixing:
rms(total) = 0.30002E-02 rms(broyden)= 0.29978E-02
rms(prec ) = 0.40942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
6.3632 2.7364 2.5221 1.7446 1.3761 1.3761 1.0271 1.0271 1.0003 1.0003
0.7499 0.7499 0.7258 0.7258 0.6066 0.4236 0.4236 0.3223 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78164.43528087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78983575
PAW double counting = 82479.39812624 -82082.80789694
entropy T*S EENTRO = 0.14836624
eigenvalues EBANDS = -5189.66841264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56188503 eV
energy without entropy = -846.71025127 energy(sigma->0) = -846.61134044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2851453E-03 (-0.4009296E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6649452 magnetization
Broyden mixing:
rms(total) = 0.12312E-02 rms(broyden)= 0.12110E-02
rms(prec ) = 0.15291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
6.6710 3.0078 2.5509 2.1440 1.4469 1.4469 1.0488 1.0488 1.0215 1.0215
0.7444 0.7444 0.7642 0.7642 0.6775 0.5924 0.4236 0.4236 0.3223 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78164.85543737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78952436
PAW double counting = 82482.59307436 -82086.00347028
entropy T*S EENTRO = 0.14826190
eigenvalues EBANDS = -5189.24750035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56217018 eV
energy without entropy = -846.71043207 energy(sigma->0) = -846.61159081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2040577E-03 (-0.2525396E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6649447 magnetization
Broyden mixing:
rms(total) = 0.97340E-03 rms(broyden)= 0.95605E-03
rms(prec ) = 0.11796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
7.2160 3.1813 2.6037 2.2901 1.3706 1.3706 1.2053 1.2053 0.9927 0.9927
0.9935 0.7453 0.7453 0.7320 0.7320 0.7009 0.4237 0.4237 0.3223 0.2726
0.5180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78165.03137178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78902664
PAW double counting = 82481.67750400 -82085.08806843
entropy T*S EENTRO = 0.14817976
eigenvalues EBANDS = -5189.07102163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56237424 eV
energy without entropy = -846.71055400 energy(sigma->0) = -846.61176749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9490446E-04 (-0.1054668E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6649583 magnetization
Broyden mixing:
rms(total) = 0.95456E-03 rms(broyden)= 0.95258E-03
rms(prec ) = 0.12036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
7.2250 3.1938 2.5953 2.3103 1.5282 1.3463 1.3463 1.2092 1.0009 1.0009
1.0393 0.7550 0.7550 0.7721 0.7721 0.6798 0.6798 0.4236 0.4236 0.2726
0.3223 0.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78165.14764552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78919290
PAW double counting = 82480.42091477 -82083.83126548
entropy T*S EENTRO = 0.14812034
eigenvalues EBANDS = -5188.95516335
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56246914 eV
energy without entropy = -846.71058948 energy(sigma->0) = -846.61184258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2908849E-04 (-0.2972133E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6649595 magnetization
Broyden mixing:
rms(total) = 0.10082E-02 rms(broyden)= 0.10079E-02
rms(prec ) = 0.12992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
7.4281 3.3983 2.5878 2.5878 1.9885 1.4563 1.4563 1.0746 1.0746 1.0601
1.0601 0.9645 0.9645 0.7556 0.7556 0.7165 0.7165 0.6746 0.4236 0.4236
0.2726 0.3223 0.5223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78165.16887603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78928343
PAW double counting = 82479.61396373 -82083.02409916
entropy T*S EENTRO = 0.14810883
eigenvalues EBANDS = -5188.93425622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56249823 eV
energy without entropy = -846.71060706 energy(sigma->0) = -846.61186784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2904344E-04 (-0.3463327E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6649350 magnetization
Broyden mixing:
rms(total) = 0.39647E-03 rms(broyden)= 0.39262E-03
rms(prec ) = 0.49244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
7.9201 3.9204 2.5634 2.5634 2.2375 1.4377 1.4377 1.1123 1.1123 1.1239
1.1239 1.0413 0.7549 0.7549 0.8307 0.8307 0.7359 0.7359 0.7002 0.4236
0.4236 0.2726 0.3223 0.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78165.20227815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78968609
PAW double counting = 82478.73237290 -82082.14241687
entropy T*S EENTRO = 0.14811347
eigenvalues EBANDS = -5188.90138191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56252727 eV
energy without entropy = -846.71064074 energy(sigma->0) = -846.61189843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8533636E-05 (-0.2338107E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6649350 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.29620621
-Hartree energ DENC = -78165.21626150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78978808
PAW double counting = 82478.80086842 -82082.21096607
entropy T*S EENTRO = 0.14810977
eigenvalues EBANDS = -5188.88745170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56253581 eV
energy without entropy = -846.71064558 energy(sigma->0) = -846.61190573
--------------------------------------------------------------------------------------------------------
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 -90.0900 2 -90.1064 3 -90.1243 4 -89.9139 5 -89.9715
6 -90.1002 7 -90.2802 8 -90.0387 9 -90.0615 10 -89.6210
11 -89.9134 12 -90.2148 13 -90.0979 14 -90.0128 15 -90.2166
16 -90.0658 17 -90.9589 18 -89.9178 19 -90.1874 20 -90.0678
21 -90.2427 22 -90.0129 23 -89.9924 24 -90.5155 25 -89.9187
26 -90.3411 27 -90.0787 28 -91.0601 29 -90.6475 30 -90.4044
31 -90.1748 32 -75.4676 33 -76.0853 34 -75.9808 35 -76.0126
36 -76.4631 37 -75.9387 38 -75.9760 39 -75.6366 40 -75.9799
41 -76.1318 42 -76.0015 43 -75.7304 44 -75.9665 45 -76.2446
46 -75.9401 47 -76.4709 48 -75.4499 49 -75.9343 50 -75.9359
51 -75.8020 52 -76.4501 53 -76.0450 54 -75.9929 55 -76.1061
56 -75.9875 57 -76.0977 58 -75.9975 59 -76.1480 60 -75.9345
61 -75.9027 62 -76.3292 63 -75.4561 64 -76.2590 65 -75.9412
66 -76.6968 67 -76.4961 68 -76.2003 69 -75.9419 70 -76.3927
71 -75.9995 72 -76.1846 73 -75.9932 74 -76.3339 75 -76.0089
76 -76.5386 77 -76.0598 78 -76.2008 79 -75.4542 80 -75.8819
81 -75.9224 82 -76.4070 83 -76.5010 84 -75.9911 85 -75.9707
86 -76.7218 87 -76.0091 88 -76.3150 89 -76.0055 90 -76.2300
91 -75.9455 92 -75.9825 93 -75.9606 94 -75.8549 95 -76.2171
96 -76.2008 97 -76.1435 98 -76.1352 99 -75.7118 100 -75.7216
101 -76.0572 102 -38.9478 103 -40.6946 104 -38.9610 105 -40.6737
106 -38.9301 107 -40.7217 108 -38.9485 109 -40.7278 110 -40.2161
111 -40.2177 112 -40.4302 113 -39.9796 114 -39.7411 115 -40.0249
116 -40.5167 117 -40.0329
E-fermi : -2.2977 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2019 2.00000
2 -21.6766 2.00000
3 -21.6257 2.00000
4 -21.5206 2.00000
5 -21.4907 2.00000
6 -21.3750 2.00000
7 -21.3665 2.00000
8 -21.3397 2.00000
9 -21.3089 2.00000
10 -21.2720 2.00000
11 -21.2634 2.00000
12 -21.2455 2.00000
13 -21.1741 2.00000
14 -21.1026 2.00000
15 -21.0178 2.00000
16 -20.9564 2.00000
17 -20.9115 2.00000
18 -20.9043 2.00000
19 -20.8363 2.00000
20 -20.8104 2.00000
21 -20.7651 2.00000
22 -20.7585 2.00000
23 -20.7424 2.00000
24 -20.6853 2.00000
25 -20.5888 2.00000
26 -20.5255 2.00000
27 -20.4394 2.00000
28 -20.4034 2.00000
29 -20.3367 2.00000
30 -20.3190 2.00000
31 -20.3019 2.00000
32 -20.2704 2.00000
33 -20.2571 2.00000
34 -20.1898 2.00000
35 -20.1864 2.00000
36 -20.1098 2.00000
37 -20.0971 2.00000
38 -20.0765 2.00000
39 -20.0472 2.00000
40 -20.0257 2.00000
41 -19.9758 2.00000
42 -19.9496 2.00000
43 -19.9282 2.00000
44 -19.8887 2.00000
45 -19.8671 2.00000
46 -19.8297 2.00000
47 -19.8081 2.00000
48 -19.7944 2.00000
49 -19.7816 2.00000
50 -19.7380 2.00000
51 -19.7237 2.00000
52 -19.7158 2.00000
53 -19.6985 2.00000
54 -19.6791 2.00000
55 -19.6637 2.00000
56 -19.6596 2.00000
57 -19.6531 2.00000
58 -19.6383 2.00000
59 -19.6304 2.00000
60 -19.6297 2.00000
61 -19.6214 2.00000
62 -19.6120 2.00000
63 -19.6083 2.00000
64 -19.5903 2.00000
65 -19.5765 2.00000
66 -19.5606 2.00000
67 -19.5445 2.00000
68 -19.5394 2.00000
69 -19.5322 2.00000
70 -19.3908 2.00000
71 -11.5248 2.00000
72 -11.0912 2.00000
73 -11.0083 2.00000
74 -10.7575 2.00000
75 -10.7494 2.00000
76 -10.7110 2.00000
77 -10.6889 2.00000
78 -10.6500 2.00000
79 -10.6167 2.00000
80 -10.4747 2.00000
81 -10.3236 2.00000
82 -9.9599 2.00000
83 -9.9445 2.00000
84 -9.8819 2.00000
85 -9.7764 2.00000
86 -9.7615 2.00000
87 -9.7401 2.00000
88 -9.6797 2.00000
89 -9.6731 2.00000
90 -9.5679 2.00000
91 -9.5512 2.00000
92 -9.2610 2.00000
93 -9.0077 2.00000
94 -8.8932 2.00000
95 -8.8584 2.00000
96 -8.7898 2.00000
97 -8.7334 2.00000
98 -8.7157 2.00000
99 -8.6162 2.00000
100 -8.5697 2.00000
101 -8.5452 2.00000
102 -8.4983 2.00000
103 -8.4080 2.00000
104 -8.3496 2.00000
105 -8.2888 2.00000
106 -8.2390 2.00000
107 -8.2025 2.00000
108 -8.1014 2.00000
109 -8.0203 2.00000
110 -8.0109 2.00000
111 -7.9983 2.00000
112 -7.9806 2.00000
113 -7.8944 2.00000
114 -7.8730 2.00000
115 -7.8657 2.00000
116 -7.8225 2.00000
117 -7.8099 2.00000
118 -7.7933 2.00000
119 -7.7429 2.00000
120 -7.7139 2.00000
121 -7.6865 2.00000
122 -7.6398 2.00000
123 -7.6365 2.00000
124 -7.5962 2.00000
125 -7.5531 2.00000
126 -7.5244 2.00000
127 -7.5033 2.00000
128 -7.4682 2.00000
129 -7.4534 2.00000
130 -7.4402 2.00000
131 -7.3934 2.00000
132 -7.3875 2.00000
133 -7.3416 2.00000
134 -7.3246 2.00000
135 -7.3227 2.00000
136 -7.2297 2.00000
137 -7.1802 2.00000
138 -7.1562 2.00000
139 -6.9583 2.00000
140 -6.8636 2.00000
141 -6.7188 2.00000
142 -6.3478 2.00000
143 -6.0588 2.00000
144 -5.8076 2.00000
145 -5.7324 2.00000
146 -5.6548 2.00000
147 -5.6523 2.00000
148 -5.5743 2.00000
149 -5.4965 2.00000
150 -5.4709 2.00000
151 -5.4158 2.00000
152 -5.3999 2.00000
153 -5.3771 2.00000
154 -5.3415 2.00000
155 -5.3256 2.00000
156 -5.2841 2.00000
157 -5.2647 2.00000
158 -5.2614 2.00000
159 -5.2361 2.00000
160 -5.2082 2.00000
161 -5.1877 2.00000
162 -5.1466 2.00000
163 -5.1299 2.00000
164 -5.1165 2.00000
165 -5.1011 2.00000
166 -5.0829 2.00000
167 -5.0320 2.00000
168 -4.9864 2.00000
169 -4.9530 2.00000
170 -4.9253 2.00000
171 -4.9012 2.00000
172 -4.8834 2.00000
173 -4.8780 2.00000
174 -4.8352 2.00000
175 -4.8185 2.00000
176 -4.8038 2.00000
177 -4.7774 2.00000
178 -4.7485 2.00000
179 -4.7035 2.00000
180 -4.6926 2.00000
181 -4.6639 2.00000
182 -4.6368 2.00000
183 -4.6299 2.00000
184 -4.6219 2.00000
185 -4.5744 2.00000
186 -4.5564 2.00000
187 -4.5421 2.00000
188 -4.5307 2.00000
189 -4.5300 2.00000
190 -4.5086 2.00000
191 -4.4950 2.00000
192 -4.4317 2.00000
193 -4.4248 2.00000
194 -4.4054 2.00000
195 -4.3950 2.00000
196 -4.3882 2.00000
197 -4.3349 2.00000
198 -4.3283 2.00000
199 -4.3202 2.00000
200 -4.2719 2.00000
201 -4.2376 2.00000
202 -4.1978 2.00000
203 -4.1724 2.00000
204 -4.1524 2.00000
205 -4.1367 2.00000
206 -4.1197 2.00000
207 -4.1022 2.00000
208 -4.0738 2.00000
209 -4.0557 2.00000
210 -4.0350 2.00000
211 -4.0304 2.00000
212 -4.0081 2.00000
213 -3.9702 2.00000
214 -3.9056 2.00000
215 -3.8722 2.00000
216 -3.8571 2.00000
217 -3.8401 2.00000
218 -3.8012 2.00000
219 -3.7751 2.00000
220 -3.7652 2.00000
221 -3.7519 2.00000
222 -3.7284 2.00000
223 -3.7095 2.00000
224 -3.6857 2.00000
225 -3.6514 2.00000
226 -3.6183 2.00000
227 -3.6067 2.00000
228 -3.5837 2.00000
229 -3.5746 2.00000
230 -3.5671 2.00000
231 -3.5516 2.00000
232 -3.5454 2.00000
233 -3.5334 2.00000
234 -3.4881 2.00000
235 -3.4680 2.00000
236 -3.4166 2.00000
237 -3.4136 2.00000
238 -3.4004 2.00000
239 -3.3778 2.00000
240 -3.3602 2.00000
241 -3.3535 2.00000
242 -3.3090 2.00000
243 -3.2882 2.00000
244 -3.2731 2.00000
245 -3.2419 2.00000
246 -3.2130 2.00000
247 -3.1840 2.00000
248 -3.1602 2.00000
249 -3.1503 2.00000
250 -3.1447 2.00000
251 -3.1157 2.00000
252 -3.1140 2.00000
253 -3.0743 2.00000
254 -3.0485 2.00000
255 -3.0327 2.00000
256 -3.0016 2.00001
257 -2.9889 2.00001
258 -2.9548 2.00003
259 -2.9521 2.00004
260 -2.9367 2.00006
261 -2.9311 2.00007
262 -2.8930 2.00021
263 -2.8756 2.00034
264 -2.8564 2.00057
265 -2.8451 2.00075
266 -2.8020 2.00210
267 -2.7496 2.00633
268 -2.7376 2.00797
269 -2.6913 2.01772
270 -2.6620 2.02725
271 -2.6530 2.03070
272 -2.5951 2.05645
273 -2.5428 2.07092
274 -2.5326 2.07008
275 -2.5000 2.05256
276 -2.4878 2.03836
277 -2.4499 1.95858
278 -2.4235 1.86530
279 -2.3951 1.72536
280 -2.3882 1.68576
281 2.7036 -0.00000
282 3.1149 0.00000
283 3.6572 0.00000
284 4.0479 0.00000
285 4.3701 0.00000
286 4.3871 0.00000
287 4.4802 0.00000
288 4.5809 0.00000
289 4.6696 0.00000
290 4.8458 0.00000
291 4.9951 0.00000
292 5.0744 0.00000
293 5.1062 0.00000
294 5.2472 0.00000
295 5.2992 0.00000
296 5.3496 0.00000
297 5.3941 0.00000
298 5.4542 0.00000
299 5.5139 0.00000
300 5.5561 0.00000
301 5.5808 0.00000
302 5.7368 0.00000
303 5.7811 0.00000
304 5.8252 0.00000
305 5.8888 0.00000
306 5.9517 0.00000
307 6.0223 0.00000
308 6.1280 0.00000
309 6.1479 0.00000
310 6.2294 0.00000
311 6.2395 0.00000
312 6.2829 0.00000
313 6.3274 0.00000
314 6.3797 0.00000
315 6.4246 0.00000
316 6.4390 0.00000
317 6.4709 0.00000
318 6.4969 0.00000
319 6.5445 0.00000
320 6.5721 0.00000
321 6.6189 0.00000
322 6.6196 0.00000
323 6.6456 0.00000
324 6.7104 0.00000
325 6.7311 0.00000
326 6.7811 0.00000
327 6.7986 0.00000
328 6.8268 0.00000
329 6.8614 0.00000
330 6.8900 0.00000
331 6.9135 0.00000
332 6.9463 0.00000
333 6.9643 0.00000
334 7.0062 0.00000
335 7.0263 0.00000
336 7.0773 0.00000
337 7.1082 0.00000
338 7.1258 0.00000
339 7.1531 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1833 2.00000
2 -21.7172 2.00000
3 -21.5854 2.00000
4 -21.5225 2.00000
5 -21.4538 2.00000
6 -21.4393 2.00000
7 -21.4044 2.00000
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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 57544.59738 57696.76443-69089.25470 17.49296 286.72932 -214.89673
Hartree 67683.50096 67425.05048-56943.42394 31.78149 282.45492 -99.66562
E(xc) -2611.22624 -2609.09831 -2610.93390 0.88770 -0.09734 -0.49673
Local ************************118140.52288 -24.52473 -571.88861 274.17580
n-local -802.50577 -794.50545 -777.90159 -9.09453 -1.09428 -2.32374
augment 337.27654 330.59366 328.82333 -0.45170 0.34471 2.73453
Kinetic 10564.67432 10457.66219 10427.60021 -9.16365 4.06733 41.35397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6774608 -25.8700010 -40.9705144 6.9275518 0.5160432 0.8814804
in kB -11.2915600 -18.6326519 -29.5086704 4.9895113 0.3716758 0.6348789
external PRESSURE = -19.8109607 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.569E-03 0.148E-03 0.812E-03
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-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.299E-03 -.174E-03 0.698E-03
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-.940E-01 0.700E+02 0.696E+03 0.514E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.188E-03 -.188E-03 0.122E-02
0.705E+01 0.606E+02 -.124E+03 -.113E+02 -.763E+02 0.110E+03 0.537E+01 0.154E+02 0.123E+02 -.227E-03 -.394E-04 -.367E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.606E-03 -.391E-03 0.130E-02
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-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.694E-03 0.589E-04 0.316E-03
0.214E+02 0.222E+03 -.891E+03 -.277E+02 -.246E+03 0.906E+03 0.634E+01 0.242E+02 -.145E+02 0.277E-04 0.250E-03 -.614E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.709E-04 0.138E-03 0.133E-03
0.809E+02 0.120E+03 -.992E+03 -.933E+02 -.123E+03 0.102E+04 0.124E+02 0.284E+01 -.290E+02 0.341E-04 0.309E-03 -.480E-03
0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.324E-03 -.437E-03 0.201E-02
0.450E+02 -.571E+02 -.112E+03 -.561E+02 0.694E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.125E-03 -.117E-03 -.412E-03
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.433E-03 -.412E-04 0.105E-02
0.784E+01 0.316E+01 -.490E+03 -.853E+01 -.178E+02 0.480E+03 0.652E+00 0.147E+02 0.107E+02 -.322E-03 0.139E-04 -.731E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.316E-03 0.659E-03 0.131E-02
-.603E+02 -.363E+02 0.813E+02 0.754E+02 0.483E+02 -.943E+02 -.151E+02 -.119E+02 0.129E+02 -.403E-03 0.205E-03 -.248E-03
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0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.231E-03 0.214E-03 0.104E-02
0.471E+02 0.640E+02 -.179E+03 -.610E+02 -.772E+02 0.163E+03 0.130E+02 0.133E+02 0.175E+02 -.336E-03 0.985E-04 -.536E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.695E-03 0.113E-03 0.104E-02
0.280E+02 0.172E+02 -.388E+03 -.381E+02 -.105E+02 0.401E+03 0.101E+02 -.669E+01 -.121E+02 -.191E-03 0.173E-03 -.648E-03
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.971E+01 0.738E+01 -.145E+02 -.502E-03 -.148E-03 0.344E-03
0.858E+02 -.112E+03 -.650E+03 -.105E+03 0.112E+03 0.631E+03 0.195E+02 -.144E+00 0.196E+02 0.170E-03 -.294E-03 -.517E-03
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.173E-03 0.686E-04 0.222E-03
0.265E+02 -.122E+03 -.867E+03 0.580E+00 0.101E+03 0.869E+03 -.271E+02 0.222E+02 -.198E+01 0.791E-04 -.234E-03 -.143E-03
0.853E+02 0.911E+02 -.919E+03 -.948E+02 -.946E+02 0.933E+03 0.961E+01 0.352E+01 -.137E+02 -.545E-04 -.339E-03 -.212E-03
0.148E+02 -.232E+02 -.507E+03 -.357E+02 0.498E+02 0.500E+03 0.208E+02 -.265E+02 0.672E+01 0.165E-03 -.298E-03 -.751E-03
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0.744E+02 -.145E+03 -.681E+03 -.858E+02 0.167E+03 0.655E+03 0.114E+02 -.224E+02 0.269E+02 -.211E-03 -.184E-03 -.463E-03
-.110E+03 0.110E+03 -.919E+03 0.107E+03 -.146E+03 0.930E+03 0.312E+01 0.369E+02 -.113E+02 0.342E-03 -.536E-03 0.355E-04
0.148E+03 -.138E+03 -.847E+03 -.178E+03 0.160E+03 0.829E+03 0.293E+02 -.219E+02 0.171E+02 -.771E-07 -.604E-03 -.909E-04
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-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.931E-04 -.627E-04 0.147E-05
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.152E-03 0.169E-03 0.173E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.730E-04 0.113E-03 -.107E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.651E-04 -.395E-04 0.183E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.224E-05 -.664E-04 0.109E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.674E-04 -.184E-04 0.273E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.393E-05 0.118E-03 0.823E-04
-.275E+02 0.396E+02 -.276E+02 0.328E+02 -.430E+02 0.229E+02 -.529E+01 0.335E+01 0.471E+01 0.105E-04 -.270E-04 -.157E-03
0.452E+02 0.542E+02 -.945E+02 -.510E+02 -.588E+02 0.911E+02 0.576E+01 0.462E+01 0.339E+01 -.418E-04 0.583E-04 -.120E-03
0.489E+02 -.749E+02 -.146E+03 -.540E+02 0.816E+02 0.145E+03 0.504E+01 -.661E+01 0.552E+00 -.680E-04 0.113E-03 -.104E-03
-.255E+02 0.742E+02 -.160E+03 0.276E+02 -.820E+02 0.160E+03 -.217E+01 0.778E+01 -.271E+00 -.194E-05 -.210E-04 -.173E-04
0.242E+02 -.520E+01 -.193E+03 -.286E+02 0.272E+01 0.199E+03 0.437E+01 0.251E+01 -.628E+01 -.104E-03 -.119E-03 0.801E-04
-.754E+02 -.538E+02 -.162E+03 0.814E+02 0.592E+02 0.163E+03 -.602E+01 -.549E+01 -.122E+01 0.168E-03 0.223E-04 0.140E-04
-.509E+01 -.265E+01 -.198E+03 0.733E+01 0.152E+01 0.207E+03 -.203E+01 0.101E+01 -.838E+01 -.111E-04 -.950E-04 0.149E-04
0.346E+02 -.782E+02 -.201E+03 -.365E+02 0.831E+02 0.207E+03 0.202E+01 -.525E+01 -.590E+01 -.440E-04 0.961E-04 0.109E-03
-----------------------------------------------------------------------------------------------
-.922E+02 -.851E+02 0.483E+02 0.320E-12 0.142E-12 -.358E-11 0.922E+02 0.851E+02 -.483E+02 0.188E-02 -.298E-02 0.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.035036 0.031557 0.023672
3.58065 1.22216 7.20237 -0.061655 -0.053700 0.025795
2.96774 0.87436 14.28074 -0.084033 -0.001824 -0.111718
0.91763 3.88766 3.51309 -0.027061 -0.006560 0.093328
0.84938 3.73618 10.84339 -0.118537 0.293482 -0.539714
3.36384 3.62790 5.36278 0.018121 0.007129 0.070711
3.32423 3.42626 12.59192 -0.050437 0.045011 0.091810
1.19462 6.16473 8.95528 -0.035668 -0.125527 0.104874
3.63807 6.09720 7.19090 0.018201 0.016564 0.107812
3.09904 5.83654 14.40409 -0.290846 -0.044674 -0.520883
1.04515 8.74535 3.44062 0.019027 -0.005262 0.100809
0.79931 8.55019 10.86674 0.224449 -0.079263 -0.063436
3.44327 8.50887 5.35962 -0.006594 -0.041412 0.101736
3.30724 8.19997 12.61895 -0.012607 -0.097696 0.076499
6.02722 1.70194 9.06670 0.058398 -0.091051 -0.226266
8.41137 0.97806 7.22696 0.070612 0.002485 0.006448
7.91186 1.19272 14.45064 0.078112 0.008493 -0.022014
5.75312 3.60997 3.48643 0.012799 0.017324 0.093057
5.78579 4.15253 10.80634 -0.154517 0.874493 -0.289558
8.19149 3.40094 5.38287 0.025135 0.007194 0.091783
8.10418 3.44824 12.56305 -0.037774 -0.011644 -0.053086
6.09912 6.62892 9.02959 -0.057252 -0.057830 0.114113
8.47371 5.90592 7.15372 -0.002027 0.033596 0.082383
7.93526 6.40789 15.30155 -0.060327 -0.084861 0.060205
5.82431 8.48726 3.46446 -0.001832 0.016289 0.093602
5.68854 9.02657 10.85883 0.400352 -0.657211 0.571959
8.28989 8.29991 5.31138 0.007437 -0.007104 0.132581
8.13156 8.34264 12.77635 0.011915 0.079136 -0.063614
9.39654 3.79036 15.23957 -0.015708 -0.028449 0.059594
5.30189 2.12217 15.30583 -0.049260 0.197262 0.144896
6.07629 4.72292 16.91439 0.568645 -0.347174 -0.181384
0.63546 0.18203 2.42785 -0.012514 -0.007217 -0.033286
0.73207 0.31376 10.27931 -0.119929 0.011481 -0.083424
2.87554 2.37976 6.29488 -0.005708 0.042986 -0.022201
2.99503 1.84745 12.95917 -0.003272 -0.023426 0.003932
1.44258 2.65182 2.52740 0.007682 0.005076 -0.044434
1.45982 2.72874 9.72879 -0.025518 -0.072982 -0.030432
4.01271 4.80434 6.28263 0.008322 -0.109277 -0.059406
3.45077 4.31375 13.96305 -0.043263 -0.005495 -0.105743
4.47080 3.04400 4.31939 0.058772 -0.023401 -0.053292
4.30768 3.68722 11.26732 -0.499779 -0.641787 1.385976
2.10813 4.27747 4.56105 -0.070772 0.018697 -0.057333
1.86668 3.95611 12.05916 -0.024228 -0.000491 -0.027833
2.54297 0.71836 8.35384 0.043351 -0.000420 -0.027021
1.47250 0.73537 14.91815 -0.051967 0.002952 0.026133
0.07447 1.44374 7.88135 -0.020227 0.027207 -0.040046
8.72687 2.25900 15.40947 0.013629 0.025109 -0.002810
0.43282 5.10407 2.57692 0.004227 -0.001072 -0.021358
0.62879 5.16990 10.11027 -0.210187 0.088367 -0.298034
2.94232 7.26556 6.29074 -0.022373 0.083617 -0.068166
3.65030 6.70958 13.12986 -0.090712 0.034808 -0.007569
1.55355 7.46494 2.50534 0.001430 -0.014066 -0.036470
1.34154 7.61766 9.66182 -0.033241 0.076709 0.040106
4.04763 9.70253 6.29233 0.017983 -0.063245 -0.044619
3.62343 9.19450 13.86916 0.018728 -0.000436 -0.029985
4.58206 7.92083 4.35471 0.064894 0.006633 -0.045359
4.22387 8.51366 11.33720 0.446209 0.288510 -0.547159
2.21342 9.14452 4.50882 -0.070262 0.020127 -0.057987
1.75977 8.45542 12.17798 0.005519 0.021325 0.025972
2.63791 5.65983 8.40368 0.024686 0.018420 -0.054154
0.21787 6.29261 7.66720 0.002689 0.041293 -0.051847
9.08305 5.31369 15.86524 0.060297 -0.025686 0.007854
5.37499 9.65934 2.45523 0.032383 -0.019907 -0.030674
5.54627 0.81586 10.35004 0.082581 -0.052868 0.246273
7.90330 1.93310 6.01566 -0.023869 0.065034 -0.031661
7.61119 1.95215 13.02306 -0.023551 0.001075 0.014943
6.27660 2.34148 2.54339 -0.003044 -0.009604 -0.037557
6.35765 3.19769 9.61702 0.054520 -0.043625 0.197548
8.50401 4.36893 6.64983 -0.004127 -0.109645 -0.088188
8.90897 4.19339 13.73593 0.023349 0.028852 0.003259
9.43985 3.24281 4.36181 0.097540 -0.018202 -0.077806
9.16057 3.21527 11.41894 1.158752 -0.276926 -1.779878
6.91752 3.98328 4.56456 -0.073891 0.020821 -0.055580
6.81818 4.26161 12.06050 -0.019450 -0.001724 -0.017715
7.33201 0.98390 8.43668 -0.103487 0.032100 0.065063
6.50448 0.95851 15.27350 0.014401 -0.034143 0.043182
4.89063 1.84584 7.92346 0.038941 0.016899 0.052045
3.84690 1.43772 15.54049 0.023258 0.019729 0.093124
5.33828 4.79881 2.48351 0.016476 0.010073 -0.050428
5.66636 5.67604 10.26968 -0.178454 0.019050 -0.308544
7.98832 6.81285 5.89714 -0.019877 0.073439 -0.067065
8.02339 7.00587 13.75178 -0.032143 0.010819 -0.026223
6.31671 7.20436 2.52549 0.008159 -0.000830 -0.032709
6.25662 8.12866 9.63391 -0.013125 0.114579 -0.052741
8.60621 9.23844 6.60336 0.005013 -0.077755 -0.064274
8.62349 9.53760 13.90504 -0.072005 0.020537 0.048440
9.53717 8.16664 4.29089 0.096066 -0.004026 -0.075833
9.06503 8.10797 11.39279 -0.870070 0.190251 1.888530
7.01990 8.89665 4.49628 -0.083613 0.052935 -0.078974
6.69706 8.85602 12.17233 -0.029982 -0.004706 -0.012253
7.50172 6.09504 8.43550 -0.001441 -0.016850 -0.025735
6.54028 5.58657 15.57039 -0.016327 -0.083117 0.186653
5.00684 6.67406 7.83667 -0.030956 0.014889 -0.080451
3.89059 6.02509 15.79611 0.038600 0.388764 0.649832
5.46124 3.28869 16.41083 0.051355 0.014477 0.010282
5.30424 2.70401 13.76494 -0.041950 0.054410 -0.022297
8.10526 7.62492 16.38598 0.094674 0.054545 0.062314
1.17943 3.55766 15.74018 -0.038211 0.026010 -0.021993
1.54556 6.34139 14.56563 0.056632 -0.041523 0.002235
7.38766 4.22471 17.82245 -0.136354 0.167797 -0.178012
5.12162 5.56542 17.95116 -0.311115 0.174141 -0.463424
0.94317 1.12583 2.52410 -0.000860 -0.005834 0.006311
1.88421 2.93589 1.71068 0.006724 -0.012086 0.021131
0.87289 5.99837 2.57787 -0.000748 -0.008921 0.011888
1.98471 7.71363 1.67129 0.001055 -0.009368 0.035948
5.71013 0.85173 2.54231 0.001263 -0.015063 -0.011449
6.65283 2.60701 1.68821 0.002130 -0.006364 0.026490
5.71277 5.72099 2.54868 0.005576 -0.007460 0.009230
6.70632 7.45709 1.67235 0.008062 -0.011777 0.032356
5.97977 2.26980 13.19901 0.029144 -0.015662 -0.027348
0.79285 0.17923 14.48717 0.007475 0.006591 -0.004382
7.50657 8.38330 16.29447 -0.029551 0.075700 0.019677
1.42212 2.60692 15.75896 -0.009097 0.027285 -0.005287
1.03512 6.02003 15.33675 -0.005706 0.034339 -0.031762
8.08050 4.89527 17.95636 -0.017253 -0.072615 -0.004330
5.36773 5.43687 18.86922 0.212393 -0.117394 0.588195
3.62245 6.66763 16.48241 0.137235 -0.350232 -0.366368
-----------------------------------------------------------------------------------
total drift: -0.025339 -0.033098 0.017711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5625358053 eV
energy without entropy= -846.7106455769 energy(sigma->0) = -846.61190573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.505 2.124
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.607 0.927 0.470 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.993 0.507 2.132
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.460 2.014
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.889 0.430 1.917
29 0.622 0.948 0.466 2.036
30 0.625 0.973 0.493 2.091
31 0.619 0.942 0.462 2.024
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 2.974 0.006 4.216
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 2.992 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.988 0.006 4.234
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 4.234
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 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 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 2.999 0.007 4.248
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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.201
77 1.231 3.006 0.005 4.241
78 1.243 2.975 0.007 4.225
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 2.965 0.004 4.198
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 2.947 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.237 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.963 0.006 4.209
93 1.230 3.008 0.005 4.243
94 1.241 2.977 0.010 4.228
95 1.228 2.997 0.004 4.230
96 1.247 2.978 0.011 4.236
97 1.243 2.957 0.011 4.211
98 1.247 2.954 0.011 4.212
99 1.245 2.956 0.010 4.211
100 1.246 2.945 0.011 4.201
101 1.246 2.960 0.012 4.217
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 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.158 0.006 0.000 0.164
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.14 239.29 16.10 363.53
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1080.546
User time (sec): 880.247
System time (sec): 200.299
Elapsed time (sec): 1081.401
Maximum memory used (kb): 950532.
Average memory used (kb): N/A
Minor page faults: 335329
Major page faults: 0
Voluntary context switches: 25697