iterations/neb0_image09_iter83_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 2025.07.02 04:35:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 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 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.599 0.614- 94 1.62 39 1.62 99 1.64 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.843 0.538- 57 1.61 51 1.61 59 1.63 55 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 0.811 0.124 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 1.58 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 0.815 0.660 0.654- 92 1.64 97 1.64 82 1.67 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 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.627 0.484 0.723- 95 1.64 101 1.65 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 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 0.352 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.895 0.233 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 0.370 0.688 0.559- 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 0.180 0.871 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 0.933 0.547 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 0.780 0.202 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 0.431 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 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.980 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 0.673 0.574 0.666- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.619 0.672- 117 0.98 10 1.62
95 0.563 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.156 0.650 0.621- 114 0.98 10 1.64
100 0.761 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.568 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.234 0.564- 96 0.98
111 0.080 0.018 0.618- 45 0.98
112 0.773 0.862 0.697- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.104 0.619 0.654- 99 0.98
115 0.832 0.504 0.767- 100 0.97
116 0.553 0.558 0.806- 101 0.97
117 0.370 0.679 0.703- 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
0.303475960 0.089909240 0.609460760
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340578800 0.350764290 0.537238900
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315136870 0.598698460 0.613543840
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338603780 0.842514130 0.538494350
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811061750 0.123731500 0.617329370
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831656110 0.354422750 0.536247920
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814931140 0.659539580 0.653776990
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834152090 0.857017710 0.545457840
0.964130140 0.390238000 0.650550810
0.542727150 0.219284190 0.653580330
0.626736460 0.483677990 0.722632180
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306113150 0.188904560 0.552791350
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352196090 0.442528760 0.595345960
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191402230 0.406001210 0.514559040
0.260968990 0.073721060 0.356579720
0.150049740 0.075065350 0.636776150
0.007642540 0.148162020 0.336411780
0.895413690 0.233271670 0.658065250
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370033040 0.687848550 0.558794760
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372066750 0.943923420 0.592034770
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179956090 0.870719820 0.519990200
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933101090 0.546763400 0.677312090
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780061430 0.201576060 0.556383690
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914108390 0.431312440 0.586305740
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699633630 0.437661440 0.514747410
0.752439570 0.100971920 0.360115750
0.666493450 0.100059950 0.652379060
0.501895550 0.189427200 0.338209490
0.392809220 0.149806980 0.663351100
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822089560 0.720140840 0.587384000
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883108520 0.979664530 0.594032730
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687037550 0.909168810 0.519530280
0.769855280 0.625497020 0.360065400
0.672845050 0.574484840 0.665992800
0.513820880 0.684917630 0.334504850
0.399854400 0.619237500 0.672240990
0.562755040 0.337323440 0.701004990
0.542561230 0.278657670 0.587696500
0.834675220 0.784805240 0.699808430
0.121098020 0.366991770 0.671663440
0.156134380 0.650407330 0.620876910
0.760633240 0.435298020 0.761413100
0.524096940 0.568032490 0.766217010
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
0.612577850 0.234405370 0.563749220
0.080297270 0.018121070 0.618290220
0.772547300 0.862474700 0.696770490
0.146668690 0.269703610 0.672782730
0.104255880 0.619250100 0.654210250
0.831926860 0.503715700 0.766830870
0.552628020 0.557900110 0.805598770
0.370296620 0.679492240 0.703144390
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
0.30347596 0.08990924 0.60946076
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34057880 0.35076429 0.53723890
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31513687 0.59869846 0.61354384
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33860378 0.84251413 0.53849435
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81106175 0.12373150 0.61732937
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83165611 0.35442275 0.53624792
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81493114 0.65953958 0.65377699
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83415209 0.85701771 0.54545784
0.96413014 0.39023800 0.65055081
0.54272715 0.21928419 0.65358033
0.62673646 0.48367799 0.72263218
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30611315 0.18890456 0.55279135
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35219609 0.44252876 0.59534596
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19140223 0.40600121 0.51455904
0.26096899 0.07372106 0.35657972
0.15004974 0.07506535 0.63677615
0.00764254 0.14816202 0.33641178
0.89541369 0.23327167 0.65806525
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37003304 0.68784855 0.55879476
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37206675 0.94392342 0.59203477
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17995609 0.87071982 0.51999020
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93310109 0.54676340 0.67731209
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78006143 0.20157606 0.55638369
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91410839 0.43131244 0.58630574
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69963363 0.43766144 0.51474741
0.75243957 0.10097192 0.36011575
0.66649345 0.10005995 0.65237906
0.50189555 0.18942720 0.33820949
0.39280922 0.14980698 0.66335110
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82208956 0.72014084 0.58738400
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88310852 0.97966453 0.59403273
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68703755 0.90916881 0.51953028
0.76985528 0.62549702 0.36006540
0.67284505 0.57448484 0.66599280
0.51382088 0.68491763 0.33450485
0.39985440 0.61923750 0.67224099
0.56275504 0.33732344 0.70100499
0.54256123 0.27865767 0.58769650
0.83467522 0.78480524 0.69980843
0.12109802 0.36699177 0.67166344
0.15613438 0.65040733 0.62087691
0.76063324 0.43529802 0.76141310
0.52409694 0.56803249 0.76621701
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
0.61257785 0.23440537 0.56374922
0.08029727 0.01812107 0.61829022
0.77254730 0.86247470 0.69677049
0.14666869 0.26970361 0.67278273
0.10425588 0.61925010 0.65421025
0.83192686 0.50371570 0.76683087
0.55262802 0.55790011 0.80559877
0.37029662 0.67949224 0.70314439
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95716687 0.87610441 14.27825166
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31870881 3.41795949 12.58626103
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07079451 5.83390938 14.37390875
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29946359 8.20972729 12.61567331
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90324523 1.20567933 14.46259493
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10392327 3.45360869 12.56304467
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.94094981 6.42676472 15.31647811
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12824489 8.35105481 12.77881173
9.39479261 3.80260395 15.24089620
5.28850702 2.13677532 15.31187083
6.10712062 4.71311311 16.92959547
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98286449 1.84074648 12.95061885
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43191140 4.31214185 13.94757464
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86508458 3.95620571 12.05492453
2.54296535 0.71836160 8.35383557
1.46213268 0.73146079 14.91818787
0.07447136 1.44373813 7.88134753
8.72519753 2.27307380 15.41694210
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60572035 6.70261638 13.09126482
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62553747 9.19789186 13.87000114
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75354973 8.48457256 12.18216401
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09243561 5.32783753 15.86785090
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60116819 1.96422163 13.03477905
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90736467 4.20284644 13.73578326
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81745397 4.26471312 12.05933760
7.33201195 0.98390270 8.43667655
6.49452545 0.97501617 15.28372786
4.89063085 1.84583925 7.92346370
3.82765874 1.45976715 15.54077730
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01070374 7.01728279 13.76104439
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60529201 9.54616467 13.91680871
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69471374 8.85923182 12.17138915
7.50171620 6.09504312 8.43549697
6.55641748 5.59796412 15.60266620
5.00683508 6.67405656 7.83667258
3.89630923 6.03404836 15.74904680
5.48366519 3.28698754 16.42292058
5.28689024 2.71532951 13.76836554
8.13334244 7.64739340 16.39488796
1.18001786 3.57608524 15.73551614
1.52142336 6.33777715 14.54570557
7.41185369 4.24168320 17.83814245
5.10696829 5.53509035 17.95068692
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
5.96915460 2.28412093 13.20733633
0.78244229 0.17657750 14.48510542
7.52794811 8.40422947 16.32371607
1.42918665 2.62807828 15.76173851
1.01590266 6.03417113 15.32662839
8.10656154 4.90836697 17.96506824
5.38498427 5.43635720 18.87331019
3.60828876 6.62118982 16.47304176
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1346
Maximum index for augmentation-charges 1352 (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 : 2901
total energy-change (2. order) : 0.4223733E+04 (-0.2387640E+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 = 46139.90794363
-Hartree energ DENC = -76245.77997787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90475003
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00862073
eigenvalues EBANDS = -1943.36854435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.73270857 eV
energy without entropy = 4223.72408784 energy(sigma->0) = 4223.72983499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654072E+04 (-0.4555549E+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 = 46139.90794363
-Hartree energ DENC = -76245.77997787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90475003
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02020060
eigenvalues EBANDS = -6597.45209097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.33925817 eV
energy without entropy = -430.35945877 energy(sigma->0) = -430.34599171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126740E+03 (-0.5105107E+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 = 46139.90794363
-Hartree energ DENC = -76245.77997787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90475003
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18821793
eigenvalues EBANDS = -7110.29407300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.01322288 eV
energy without entropy = -943.20144081 energy(sigma->0) = -943.07596219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222694E+02 (-0.1218195E+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 = 46139.90794363
-Hartree energ DENC = -76245.77997787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90475003
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19209626
eigenvalues EBANDS = -7122.52489004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.24016159 eV
energy without entropy = -955.43225784 energy(sigma->0) = -955.30419367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4026203E+00 (-0.4020854E+00)
number of electron 560.0000387 magnetization
augmentation part 51.8784711 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81193E+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 = 46139.90794363
-Hartree energ DENC = -76245.77997787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90475003
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19193000
eigenvalues EBANDS = -7122.92734411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64278192 eV
energy without entropy = -955.83471192 energy(sigma->0) = -955.70675859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079955E+03 (-0.4715760E+02)
number of electron 560.0000327 magnetization
augmentation part 42.2382293 magnetization
Broyden mixing:
rms(total) = 0.37619E+01 rms(broyden)= 0.37596E+01
rms(prec ) = 0.37954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -77570.40176023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75525665
PAW double counting = 45906.12410267 -45509.48908764
entropy T*S EENTRO = 0.06579937
eigenvalues EBANDS = -5750.32665815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64723271 eV
energy without entropy = -847.71303208 energy(sigma->0) = -847.66916583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5607052E+00 (-0.1467089E+01)
number of electron 560.0000325 magnetization
augmentation part 41.5566135 magnetization
Broyden mixing:
rms(total) = 0.14757E+01 rms(broyden)= 0.14755E+01
rms(prec ) = 0.15060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
1.2838 1.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -77790.04021055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.89676555
PAW double counting = 65529.12241680 -65132.16587426
entropy T*S EENTRO = 0.10710058
eigenvalues EBANDS = -5541.63184024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08652750 eV
energy without entropy = -847.19362808 energy(sigma->0) = -847.12222769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3454465E+00 (-0.1667258E+00)
number of electron 560.0000327 magnetization
augmentation part 41.7723223 magnetization
Broyden mixing:
rms(total) = 0.60553E+00 rms(broyden)= 0.60545E+00
rms(prec ) = 0.62414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
1.0725 1.0725 2.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -77906.09690335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93591572
PAW double counting = 75842.88938173 -75445.96210480
entropy T*S EENTRO = 0.05340504
eigenvalues EBANDS = -5429.18588998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74108102 eV
energy without entropy = -846.79448606 energy(sigma->0) = -846.75888270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.1006733E+00 (-0.6651567E-01)
number of electron 560.0000328 magnetization
augmentation part 41.7020064 magnetization
Broyden mixing:
rms(total) = 0.12804E+00 rms(broyden)= 0.12797E+00
rms(prec ) = 0.14247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
2.4748 1.2063 1.0937 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78024.84235613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20331436
PAW double counting = 83020.53709180 -82624.17447302
entropy T*S EENTRO = 0.08065478
eigenvalues EBANDS = -5315.06975415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64040773 eV
energy without entropy = -846.72106251 energy(sigma->0) = -846.66729266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3159636E-01 (-0.1218683E-01)
number of electron 560.0000327 magnetization
augmentation part 41.6643501 magnetization
Broyden mixing:
rms(total) = 0.96707E-01 rms(broyden)= 0.96525E-01
rms(prec ) = 0.11247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
2.4943 1.3747 1.0253 0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78057.32031534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16820075
PAW double counting = 83203.66716423 -82807.30913414
entropy T*S EENTRO = 0.13278718
eigenvalues EBANDS = -5283.57262867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60881137 eV
energy without entropy = -846.74159855 energy(sigma->0) = -846.65307377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.2235643E-02 (-0.1317360E-01)
number of electron 560.0000326 magnetization
augmentation part 41.6692462 magnetization
Broyden mixing:
rms(total) = 0.11758E+00 rms(broyden)= 0.11704E+00
rms(prec ) = 0.13891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.5521 1.1476 1.1476 0.9975 0.9975 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78066.00170841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30023951
PAW double counting = 82991.54298091 -82595.12101663
entropy T*S EENTRO = 0.13724659
eigenvalues EBANDS = -5275.08943232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60657573 eV
energy without entropy = -846.74382233 energy(sigma->0) = -846.65232460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.1025738E-02 (-0.2279075E-01)
number of electron 560.0000327 magnetization
augmentation part 41.6725351 magnetization
Broyden mixing:
rms(total) = 0.82645E-01 rms(broyden)= 0.81897E-01
rms(prec ) = 0.10540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
2.5547 1.4719 1.0539 1.0539 1.0572 0.4145 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78075.93238089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40170514
PAW double counting = 83069.43210980 -82672.99743934
entropy T*S EENTRO = 0.12694324
eigenvalues EBANDS = -5265.26365403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60760147 eV
energy without entropy = -846.73454471 energy(sigma->0) = -846.64991588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1783051E-01 (-0.3348763E-02)
number of electron 560.0000326 magnetization
augmentation part 41.6690576 magnetization
Broyden mixing:
rms(total) = 0.56356E-01 rms(broyden)= 0.55949E-01
rms(prec ) = 0.69212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.5421 1.9985 1.0029 1.0029 0.9639 0.9639 0.2981 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78085.48893350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49876583
PAW double counting = 82866.77919951 -82470.30423121
entropy T*S EENTRO = 0.14612397
eigenvalues EBANDS = -5255.84581017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58977096 eV
energy without entropy = -846.73589493 energy(sigma->0) = -846.63847895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.5600638E-02 (-0.1472300E-02)
number of electron 560.0000326 magnetization
augmentation part 41.6652207 magnetization
Broyden mixing:
rms(total) = 0.32431E-01 rms(broyden)= 0.31885E-01
rms(prec ) = 0.44762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
2.5140 2.5140 0.9869 0.9869 1.0460 1.0460 0.7234 0.2859 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78097.72118029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61640866
PAW double counting = 82647.81703600 -82251.29700626
entropy T*S EENTRO = 0.14699508
eigenvalues EBANDS = -5243.77153812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58417032 eV
energy without entropy = -846.73116540 energy(sigma->0) = -846.63316868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.2691054E-04 (-0.1070354E-02)
number of electron 560.0000326 magnetization
augmentation part 41.6636253 magnetization
Broyden mixing:
rms(total) = 0.41672E-01 rms(broyden)= 0.41594E-01
rms(prec ) = 0.54879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.4954 2.4954 1.1241 1.1241 1.0366 1.0366 0.8075 0.4155 0.3001 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78110.64936930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68901874
PAW double counting = 82491.66934223 -82095.10777831
entropy T*S EENTRO = 0.14884362
eigenvalues EBANDS = -5230.95931501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58414341 eV
energy without entropy = -846.73298703 energy(sigma->0) = -846.63375795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.1850975E-02 (-0.7758641E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6648228 magnetization
Broyden mixing:
rms(total) = 0.15959E-01 rms(broyden)= 0.15731E-01
rms(prec ) = 0.23090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
2.5961 2.3772 1.3347 1.3347 1.0271 1.0271 0.7903 0.7903 0.4229 0.2959
0.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78116.27304850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70237662
PAW double counting = 82495.41450032 -82098.84503673
entropy T*S EENTRO = 0.14941457
eigenvalues EBANDS = -5225.35561335
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58229243 eV
energy without entropy = -846.73170701 energy(sigma->0) = -846.63209729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1630819E-02 (-0.2562294E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6655468 magnetization
Broyden mixing:
rms(total) = 0.10574E-01 rms(broyden)= 0.10457E-01
rms(prec ) = 0.16954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
2.7995 2.4477 1.2933 1.2933 1.0406 1.0406 0.9492 0.9492 0.7167 0.4123
0.2965 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78124.61786455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73304909
PAW double counting = 82497.75509735 -82101.17803279
entropy T*S EENTRO = 0.14995098
eigenvalues EBANDS = -5217.05123795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58392325 eV
energy without entropy = -846.73387423 energy(sigma->0) = -846.63390691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2467186E-02 (-0.1682981E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6661134 magnetization
Broyden mixing:
rms(total) = 0.79943E-02 rms(broyden)= 0.79642E-02
rms(prec ) = 0.11796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
3.3231 2.5435 1.4899 1.3020 1.3020 1.0604 0.8503 0.8503 0.7507 0.7507
0.4146 0.2965 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78134.19241625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76873622
PAW double counting = 82482.45738734 -82085.86907880
entropy T*S EENTRO = 0.15176617
eigenvalues EBANDS = -5207.52789973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58639044 eV
energy without entropy = -846.73815661 energy(sigma->0) = -846.63697916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3257636E-02 (-0.1639560E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6658727 magnetization
Broyden mixing:
rms(total) = 0.83982E-02 rms(broyden)= 0.83646E-02
rms(prec ) = 0.11295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
3.8329 2.5724 1.9632 1.1705 1.1705 1.0283 0.8610 0.8610 0.8953 0.8953
0.5713 0.4117 0.2964 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78141.98105647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79330726
PAW double counting = 82472.29852466 -82075.70515471
entropy T*S EENTRO = 0.15240061
eigenvalues EBANDS = -5199.77278405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58964808 eV
energy without entropy = -846.74204869 energy(sigma->0) = -846.64044828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2087412E-02 (-0.7417200E-04)
number of electron 560.0000326 magnetization
augmentation part 41.6655041 magnetization
Broyden mixing:
rms(total) = 0.51835E-02 rms(broyden)= 0.51590E-02
rms(prec ) = 0.64797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
4.2101 2.5955 2.1044 1.2085 1.2085 1.0582 0.9867 0.9867 0.7910 0.7910
0.8089 0.5485 0.2964 0.2964 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78145.83446470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80011354
PAW double counting = 82490.47967609 -82093.88889428
entropy T*S EENTRO = 0.15218690
eigenvalues EBANDS = -5195.92546766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59173549 eV
energy without entropy = -846.74392239 energy(sigma->0) = -846.64246445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1731158E-02 (-0.2819912E-04)
number of electron 560.0000326 magnetization
augmentation part 41.6650765 magnetization
Broyden mixing:
rms(total) = 0.32531E-02 rms(broyden)= 0.32428E-02
rms(prec ) = 0.41507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
4.8529 2.6590 2.1186 1.4271 1.4271 1.1132 1.0092 1.0092 0.8482 0.8482
0.7785 0.7785 0.5337 0.2964 0.2964 0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78148.62366764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80541119
PAW double counting = 82506.67477161 -82110.08694400
entropy T*S EENTRO = 0.15235848
eigenvalues EBANDS = -5193.14051091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59346665 eV
energy without entropy = -846.74582512 energy(sigma->0) = -846.64425281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1462822E-02 (-0.1194639E-04)
number of electron 560.0000326 magnetization
augmentation part 41.6645692 magnetization
Broyden mixing:
rms(total) = 0.23456E-02 rms(broyden)= 0.23373E-02
rms(prec ) = 0.29636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
5.7248 2.7380 2.4456 1.3400 1.3400 1.3136 0.8784 0.8784 0.9750 0.9750
0.7723 0.7723 0.7974 0.2964 0.2964 0.4113 0.5372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78150.75549984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80871334
PAW double counting = 82518.85607488 -82122.27161968
entropy T*S EENTRO = 0.15245427
eigenvalues EBANDS = -5191.01016705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59492947 eV
energy without entropy = -846.74738373 energy(sigma->0) = -846.64574756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.6464901E-03 (-0.5431368E-05)
number of electron 560.0000326 magnetization
augmentation part 41.6646020 magnetization
Broyden mixing:
rms(total) = 0.17047E-02 rms(broyden)= 0.17023E-02
rms(prec ) = 0.21801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
6.3131 2.8201 2.4834 1.8570 1.2496 1.2496 0.8731 0.8731 0.9092 0.9092
0.8923 0.8923 0.7865 0.7865 0.2964 0.2964 0.4115 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78151.73481700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80849968
PAW double counting = 82527.20302547 -82130.62002239
entropy T*S EENTRO = 0.15230867
eigenvalues EBANDS = -5190.02968501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59557596 eV
energy without entropy = -846.74788463 energy(sigma->0) = -846.64634551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3467404E-03 (-0.2813154E-05)
number of electron 560.0000326 magnetization
augmentation part 41.6646860 magnetization
Broyden mixing:
rms(total) = 0.89903E-03 rms(broyden)= 0.88593E-03
rms(prec ) = 0.11749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
6.9488 2.9947 2.5112 1.8895 1.3989 1.3989 1.0190 0.9251 0.9251 0.8699
0.8301 0.8301 0.8185 0.8185 0.7497 0.2964 0.2964 0.4115 0.5350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78152.15830281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80773055
PAW double counting = 82526.11951463 -82129.53654283
entropy T*S EENTRO = 0.15232614
eigenvalues EBANDS = -5189.60576300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59592270 eV
energy without entropy = -846.74824884 energy(sigma->0) = -846.64669808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2128185E-03 (-0.1135620E-05)
number of electron 560.0000326 magnetization
augmentation part 41.6646890 magnetization
Broyden mixing:
rms(total) = 0.64276E-03 rms(broyden)= 0.63958E-03
rms(prec ) = 0.84405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
7.3654 3.1346 2.5045 2.0504 2.0504 1.1469 1.1469 1.1225 1.1225 0.8950
0.8950 0.9449 0.7798 0.7798 0.7031 0.7031 0.2964 0.2964 0.4115 0.5345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78152.37033887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80703038
PAW double counting = 82525.51460439 -82128.93182172
entropy T*S EENTRO = 0.15224012
eigenvalues EBANDS = -5189.39296442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59613552 eV
energy without entropy = -846.74837563 energy(sigma->0) = -846.64688222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1322433E-03 (-0.9338265E-06)
number of electron 560.0000326 magnetization
augmentation part 41.6646983 magnetization
Broyden mixing:
rms(total) = 0.28117E-03 rms(broyden)= 0.27921E-03
rms(prec ) = 0.37094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
7.8276 3.6207 2.7075 2.3741 1.8862 1.2752 1.2752 0.8978 0.8978 0.9736
0.9736 1.0270 1.0270 0.7727 0.7727 0.2964 0.2964 0.6886 0.6886 0.4115
0.5342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78152.46288656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80721997
PAW double counting = 82523.26879386 -82126.68565959
entropy T*S EENTRO = 0.15217715
eigenvalues EBANDS = -5189.30102719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59626776 eV
energy without entropy = -846.74844491 energy(sigma->0) = -846.64699348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4772640E-04 (-0.4943106E-06)
number of electron 560.0000326 magnetization
augmentation part 41.6647225 magnetization
Broyden mixing:
rms(total) = 0.27674E-03 rms(broyden)= 0.27547E-03
rms(prec ) = 0.33442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
7.8462 3.9268 2.6992 2.2806 2.2806 1.3251 1.3251 0.8889 0.8889 0.9946
0.9946 1.0334 1.0334 0.2964 0.2964 0.7611 0.7611 0.7981 0.6987 0.6987
0.4115 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78152.46546830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80722413
PAW double counting = 82522.57303214 -82125.98967111
entropy T*S EENTRO = 0.15212910
eigenvalues EBANDS = -5189.29867606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59631549 eV
energy without entropy = -846.74844458 energy(sigma->0) = -846.64702518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1162416E-04 (-0.2153117E-06)
number of electron 560.0000326 magnetization
augmentation part 41.6647116 magnetization
Broyden mixing:
rms(total) = 0.18302E-03 rms(broyden)= 0.18208E-03
rms(prec ) = 0.20917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
7.8447 4.0509 2.6788 2.3892 2.3892 1.3327 1.3327 0.9769 0.9769 0.8927
0.8927 1.0425 1.0425 0.2964 0.2964 0.7530 0.7530 0.7566 0.7566 0.7288
0.7288 0.4115 0.5345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78152.45175499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80727779
PAW double counting = 82522.71039277 -82126.12700144
entropy T*S EENTRO = 0.15209217
eigenvalues EBANDS = -5189.31244803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59632711 eV
energy without entropy = -846.74841929 energy(sigma->0) = -846.64702450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3315741E-05 (-0.7096518E-07)
number of electron 560.0000326 magnetization
augmentation part 41.6647116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.90794363
-Hartree energ DENC = -78152.44350353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80726502
PAW double counting = 82522.66084607 -82126.07742371
entropy T*S EENTRO = 0.15208045
eigenvalues EBANDS = -5189.32070934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59633043 eV
energy without entropy = -846.74841087 energy(sigma->0) = -846.64702391
--------------------------------------------------------------------------------------------------------
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 -90.0878 2 -90.1081 3 -90.1475 4 -89.9224 5 -89.9656
6 -90.1057 7 -90.2648 8 -90.0491 9 -90.0639 10 -89.5898
11 -89.9220 12 -90.2058 13 -90.1033 14 -89.9968 15 -90.2118
16 -90.0705 17 -90.9562 18 -89.9262 19 -90.1784 20 -90.0757
21 -90.2449 22 -90.0068 23 -89.9993 24 -90.5234 25 -89.9272
26 -90.3253 27 -90.0873 28 -91.0742 29 -90.6446 30 -90.4066
31 -90.1326 32 -75.4769 33 -76.0647 34 -75.9844 35 -76.0236
36 -76.4711 37 -75.9486 38 -75.9794 39 -75.6460 40 -75.9879
41 -76.1206 42 -76.0091 43 -75.7400 44 -75.9689 45 -76.2314
46 -75.9460 47 -76.4780 48 -75.4597 49 -75.9379 50 -75.9391
51 -75.7889 52 -76.4581 53 -76.0693 54 -75.9958 55 -76.1129
56 -75.9954 57 -76.0803 58 -76.0052 59 -76.1462 60 -75.9409
61 -75.9149 62 -76.3258 63 -75.4658 64 -76.2468 65 -75.9478
66 -76.6947 67 -76.5043 68 -76.1948 69 -75.9506 70 -76.3826
71 -76.0088 72 -76.1935 73 -76.0021 74 -76.3341 75 -76.0088
76 -76.5138 77 -76.0582 78 -76.2089 79 -75.4640 80 -75.8676
81 -75.9305 82 -76.3868 83 -76.5094 84 -75.9816 85 -75.9797
86 -76.7050 87 -76.0191 88 -76.3126 89 -76.0150 90 -76.2298
91 -75.9471 92 -75.9948 93 -75.9574 94 -75.7432 95 -76.2389
96 -76.2178 97 -76.1515 98 -76.1372 99 -75.7263 100 -75.7839
101 -75.9703 102 -38.9566 103 -40.7021 104 -38.9699 105 -40.6812
106 -38.9390 107 -40.7295 108 -38.9575 109 -40.7358 110 -40.2138
111 -40.1999 112 -40.4224 113 -39.9981 114 -39.7498 115 -40.1160
116 -40.3300 117 -39.9520
E-fermi : -2.3069 XC(G=0): -6.1315 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1941 2.00000
2 -21.6779 2.00000
3 -21.6214 2.00000
4 -21.5228 2.00000
5 -21.4911 2.00000
6 -21.3711 2.00000
7 -21.3667 2.00000
8 -21.3476 2.00000
9 -21.3169 2.00000
10 -21.2742 2.00000
11 -21.2667 2.00000
12 -21.2498 2.00000
13 -21.1690 2.00000
14 -21.1108 2.00000
15 -20.9981 2.00000
16 -20.9528 2.00000
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19 -20.8098 2.00000
20 -20.8037 2.00000
21 -20.7701 2.00000
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23 -20.7504 2.00000
24 -20.6841 2.00000
25 -20.5769 2.00000
26 -20.5152 2.00000
27 -20.4385 2.00000
28 -20.3975 2.00000
29 -20.3347 2.00000
30 -20.3197 2.00000
31 -20.3104 2.00000
32 -20.2757 2.00000
33 -20.2398 2.00000
34 -20.1775 2.00000
35 -20.1639 2.00000
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37 -20.0954 2.00000
38 -20.0675 2.00000
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44 -19.9125 2.00000
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53 -19.7010 2.00000
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55 -19.6670 2.00000
56 -19.6637 2.00000
57 -19.6512 2.00000
58 -19.6421 2.00000
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60 -19.6363 2.00000
61 -19.6256 2.00000
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63 -19.6152 2.00000
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65 -19.5816 2.00000
66 -19.5688 2.00000
67 -19.5527 2.00000
68 -19.5486 2.00000
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78 -10.6489 2.00000
79 -10.6215 2.00000
80 -10.4764 2.00000
81 -10.3241 2.00000
82 -9.9678 2.00000
83 -9.9527 2.00000
84 -9.8784 2.00000
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86 -9.7592 2.00000
87 -9.7402 2.00000
88 -9.6814 2.00000
89 -9.6666 2.00000
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91 -9.5572 2.00000
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93 -8.9974 2.00000
94 -8.9001 2.00000
95 -8.8591 2.00000
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97 -8.7399 2.00000
98 -8.7160 2.00000
99 -8.6173 2.00000
100 -8.5668 2.00000
101 -8.5378 2.00000
102 -8.4985 2.00000
103 -8.4013 2.00000
104 -8.3442 2.00000
105 -8.2934 2.00000
106 -8.2264 2.00000
107 -8.1586 2.00000
108 -8.1097 2.00000
109 -8.0282 2.00000
110 -8.0192 2.00000
111 -8.0071 2.00000
112 -7.9889 2.00000
113 -7.8959 2.00000
114 -7.8802 2.00000
115 -7.8679 2.00000
116 -7.8273 2.00000
117 -7.8157 2.00000
118 -7.7998 2.00000
119 -7.7389 2.00000
120 -7.7145 2.00000
121 -7.6890 2.00000
122 -7.6425 2.00000
123 -7.6400 2.00000
124 -7.6018 2.00000
125 -7.5527 2.00000
126 -7.5283 2.00000
127 -7.5058 2.00000
128 -7.4754 2.00000
129 -7.4521 2.00000
130 -7.4168 2.00000
131 -7.3947 2.00000
132 -7.3874 2.00000
133 -7.3416 2.00000
134 -7.3292 2.00000
135 -7.3284 2.00000
136 -7.2304 2.00000
137 -7.1868 2.00000
138 -7.1597 2.00000
139 -6.9636 2.00000
140 -6.8625 2.00000
141 -6.7122 2.00000
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143 -6.0536 2.00000
144 -5.8082 2.00000
145 -5.7406 2.00000
146 -5.6628 2.00000
147 -5.6514 2.00000
148 -5.5756 2.00000
149 -5.4915 2.00000
150 -5.4621 2.00000
151 -5.4140 2.00000
152 -5.4006 2.00000
153 -5.3790 2.00000
154 -5.3437 2.00000
155 -5.3296 2.00000
156 -5.2804 2.00000
157 -5.2669 2.00000
158 -5.2650 2.00000
159 -5.2394 2.00000
160 -5.2085 2.00000
161 -5.1866 2.00000
162 -5.1473 2.00000
163 -5.1319 2.00000
164 -5.1214 2.00000
165 -5.1047 2.00000
166 -5.0795 2.00000
167 -5.0241 2.00000
168 -4.9893 2.00000
169 -4.9559 2.00000
170 -4.9246 2.00000
171 -4.9020 2.00000
172 -4.8818 2.00000
173 -4.8718 2.00000
174 -4.8294 2.00000
175 -4.8208 2.00000
176 -4.8032 2.00000
177 -4.7755 2.00000
178 -4.7525 2.00000
179 -4.7049 2.00000
180 -4.6940 2.00000
181 -4.6636 2.00000
182 -4.6398 2.00000
183 -4.6320 2.00000
184 -4.6147 2.00000
185 -4.5781 2.00000
186 -4.5574 2.00000
187 -4.5400 2.00000
188 -4.5332 2.00000
189 -4.5304 2.00000
190 -4.5107 2.00000
191 -4.4890 2.00000
192 -4.4352 2.00000
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194 -4.4099 2.00000
195 -4.3968 2.00000
196 -4.3868 2.00000
197 -4.3383 2.00000
198 -4.3297 2.00000
199 -4.3212 2.00000
200 -4.2680 2.00000
201 -4.2398 2.00000
202 -4.2012 2.00000
203 -4.1752 2.00000
204 -4.1534 2.00000
205 -4.1386 2.00000
206 -4.1226 2.00000
207 -4.1080 2.00000
208 -4.0722 2.00000
209 -4.0580 2.00000
210 -4.0396 2.00000
211 -4.0310 2.00000
212 -4.0088 2.00000
213 -3.9708 2.00000
214 -3.9020 2.00000
215 -3.8751 2.00000
216 -3.8592 2.00000
217 -3.8336 2.00000
218 -3.8046 2.00000
219 -3.7775 2.00000
220 -3.7673 2.00000
221 -3.7580 2.00000
222 -3.7244 2.00000
223 -3.7014 2.00000
224 -3.6798 2.00000
225 -3.6542 2.00000
226 -3.6212 2.00000
227 -3.6085 2.00000
228 -3.5868 2.00000
229 -3.5806 2.00000
230 -3.5677 2.00000
231 -3.5568 2.00000
232 -3.5467 2.00000
233 -3.5333 2.00000
234 -3.4814 2.00000
235 -3.4703 2.00000
236 -3.4202 2.00000
237 -3.4084 2.00000
238 -3.3998 2.00000
239 -3.3734 2.00000
240 -3.3642 2.00000
241 -3.3556 2.00000
242 -3.3101 2.00000
243 -3.2944 2.00000
244 -3.2718 2.00000
245 -3.2457 2.00000
246 -3.2121 2.00000
247 -3.1855 2.00000
248 -3.1615 2.00000
249 -3.1517 2.00000
250 -3.1451 2.00000
251 -3.1199 2.00000
252 -3.1043 2.00000
253 -3.0797 2.00000
254 -3.0420 2.00000
255 -3.0211 2.00001
256 -2.9997 2.00001
257 -2.9921 2.00001
258 -2.9607 2.00004
259 -2.9582 2.00004
260 -2.9402 2.00007
261 -2.9292 2.00010
262 -2.8981 2.00024
263 -2.8795 2.00039
264 -2.8535 2.00077
265 -2.8459 2.00093
266 -2.7987 2.00277
267 -2.7503 2.00745
268 -2.7254 2.01171
269 -2.6935 2.01973
270 -2.6583 2.03228
271 -2.6547 2.03373
272 -2.6013 2.05774
273 -2.5542 2.07087
274 -2.5477 2.07078
275 -2.5057 2.04902
276 -2.4899 2.02782
277 -2.4579 1.95533
278 -2.4312 1.85902
279 -2.4044 1.72661
280 -2.3969 1.68277
281 2.6968 -0.00000
282 3.1081 0.00000
283 3.6541 0.00000
284 4.0443 0.00000
285 4.3633 0.00000
286 4.3815 0.00000
287 4.4731 0.00000
288 4.5755 0.00000
289 4.6614 0.00000
290 4.8527 0.00000
291 4.9914 0.00000
292 5.0770 0.00000
293 5.1036 0.00000
294 5.2523 0.00000
295 5.2957 0.00000
296 5.3490 0.00000
297 5.3950 0.00000
298 5.4571 0.00000
299 5.5129 0.00000
300 5.5509 0.00000
301 5.5800 0.00000
302 5.7354 0.00000
303 5.7858 0.00000
304 5.8258 0.00000
305 5.8889 0.00000
306 5.9603 0.00000
307 6.0325 0.00000
308 6.1291 0.00000
309 6.1454 0.00000
310 6.2364 0.00000
311 6.2446 0.00000
312 6.2780 0.00000
313 6.3319 0.00000
314 6.3810 0.00000
315 6.4266 0.00000
316 6.4406 0.00000
317 6.4774 0.00000
318 6.4990 0.00000
319 6.5505 0.00000
320 6.5709 0.00000
321 6.6198 0.00000
322 6.6322 0.00000
323 6.6407 0.00000
324 6.7129 0.00000
325 6.7314 0.00000
326 6.7851 0.00000
327 6.7976 0.00000
328 6.8224 0.00000
329 6.8575 0.00000
330 6.8948 0.00000
331 6.9203 0.00000
332 6.9453 0.00000
333 6.9589 0.00000
334 7.0108 0.00000
335 7.0240 0.00000
336 7.0762 0.00000
337 7.1068 0.00000
338 7.1214 0.00000
339 7.1433 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1749 2.00000
2 -21.7166 2.00000
3 -21.5838 2.00000
4 -21.5271 2.00000
5 -21.4583 2.00000
6 -21.4414 2.00000
7 -21.4010 2.00000
8 -21.3353 2.00000
9 -21.2680 2.00000
10 -21.2588 2.00000
11 -21.2336 2.00000
12 -21.1882 2.00000
13 -21.1497 2.00000
14 -21.1358 2.00000
15 -21.1205 2.00000
16 -21.0773 2.00000
17 -21.0186 2.00000
18 -20.9658 2.00000
19 -20.7951 2.00000
20 -20.7724 2.00000
21 -20.7392 2.00000
22 -20.7164 2.00000
23 -20.6531 2.00000
24 -20.6169 2.00000
25 -20.4939 2.00000
26 -20.4753 2.00000
27 -20.4475 2.00000
28 -20.4239 2.00000
29 -20.4068 2.00000
30 -20.3652 2.00000
31 -20.2697 2.00000
32 -20.2356 2.00000
33 -20.1794 2.00000
34 -20.1761 2.00000
35 -20.1529 2.00000
36 -20.1453 2.00000
37 -20.1175 2.00000
38 -20.0600 2.00000
39 -20.0254 2.00000
40 -20.0092 2.00000
41 -19.9692 2.00000
42 -19.9313 2.00000
43 -19.9064 2.00000
44 -19.8846 2.00000
45 -19.8603 2.00000
46 -19.8454 2.00000
47 -19.8224 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57538.41692 57666.72249-69065.42051 34.22792 287.50973 -222.91278
Hartree 67668.93048 67403.69545-56920.20864 38.79164 278.83965 -107.27516
E(xc) -2611.24012 -2609.18350 -2610.94199 0.90139 -0.07956 -0.52315
Local ************************118093.85869 -47.83528 -567.67415 289.80948
n-local -801.94149 -794.37598 -778.03045 -8.68954 -1.01806 -2.00443
augment 337.11289 330.77355 328.79170 -0.51020 0.23982 2.72025
Kinetic 10562.51053 10460.62299 10427.15947 -10.35882 2.37603 41.29355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4225508 -25.3721108 -41.1945448 6.5271123 0.1934545 1.1077543
in kB -11.1079633 -18.2740506 -29.6700263 4.7010981 0.1393340 0.7978508
external PRESSURE = -19.6840134 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.720E-01 0.700E+02 0.696E+03 0.492E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.509E-03 -.238E-03 0.683E-03
0.902E+01 0.618E+02 -.125E+03 -.133E+02 -.776E+02 0.111E+03 0.534E+01 0.155E+02 0.123E+02 -.450E-03 -.576E-04 0.111E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.651E-03 -.226E-03 0.111E-02
-.203E+01 -.147E+03 -.322E+03 -.516E+01 0.168E+03 0.336E+03 0.718E+01 -.211E+02 -.140E+02 -.131E-03 -.183E-03 0.562E-03
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0.228E+02 0.223E+03 -.891E+03 -.291E+02 -.247E+03 0.906E+03 0.633E+01 0.240E+02 -.147E+02 0.365E-04 0.291E-03 -.259E-03
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0.811E+02 0.119E+03 -.992E+03 -.939E+02 -.121E+03 0.102E+04 0.128E+02 0.240E+01 -.287E+02 0.177E-03 0.340E-03 -.200E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.381E-03 -.251E-03 0.931E-03
0.443E+02 -.574E+02 -.112E+03 -.555E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.100E-03 -.924E-04 0.748E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.431E-03 -.281E-04 0.139E-02
0.126E+02 0.353E+01 -.492E+03 -.139E+02 -.182E+02 0.481E+03 0.132E+01 0.147E+02 0.107E+02 -.245E-03 -.456E-04 0.368E-03
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-.606E+02 -.363E+02 0.807E+02 0.757E+02 0.483E+02 -.937E+02 -.151E+02 -.119E+02 0.129E+02 -.623E-03 0.206E-03 0.103E-02
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.525E-03 0.145E-03 0.608E-03
0.488E+02 0.642E+02 -.180E+03 -.628E+02 -.775E+02 0.165E+03 0.131E+02 0.134E+02 0.174E+02 -.413E-03 0.179E-03 0.942E-03
0.126E+01 -.920E+02 0.655E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.676E-03 0.337E-03 0.977E-03
0.278E+02 0.170E+02 -.389E+03 -.380E+02 -.104E+02 0.402E+03 0.102E+02 -.666E+01 -.122E+02 -.158E-03 0.159E-03 0.519E-03
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.968E+01 0.738E+01 -.145E+02 -.852E-03 -.799E-04 0.141E-02
0.896E+02 -.114E+03 -.654E+03 -.109E+03 0.115E+03 0.635E+03 0.196E+02 -.566E+00 0.191E+02 -.240E-04 -.118E-03 -.671E-04
-.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.281E-03 0.108E-03 0.118E-02
0.171E+02 -.126E+03 -.862E+03 0.117E+02 0.106E+03 0.862E+03 -.289E+02 0.201E+02 0.220E+00 0.774E-05 -.224E-03 -.509E-03
0.845E+02 0.913E+02 -.918E+03 -.935E+02 -.949E+02 0.932E+03 0.903E+01 0.360E+01 -.140E+02 0.350E-04 -.599E-04 -.235E-03
0.134E+02 -.239E+02 -.509E+03 -.344E+02 0.501E+02 0.502E+03 0.210E+02 -.262E+02 0.681E+01 0.150E-03 0.459E-05 0.280E-03
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0.706E+02 -.145E+03 -.679E+03 -.823E+02 0.167E+03 0.652E+03 0.117E+02 -.218E+02 0.271E+02 0.403E-03 -.613E-03 0.357E-03
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0.155E+03 -.134E+03 -.844E+03 -.186E+03 0.154E+03 0.827E+03 0.311E+02 -.198E+02 0.170E+02 -.136E-03 -.574E-03 -.106E-02
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-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.119E-03 0.880E-04 0.397E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.206E-04 0.630E-04 -.980E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.242E-04 0.106E-03 0.537E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.812E-05 -.955E-04 -.550E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.426E-04 0.724E-04 0.136E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.106E-04 0.819E-04 -.659E-04
-.280E+02 0.393E+02 -.284E+02 0.334E+02 -.426E+02 0.237E+02 -.533E+01 0.332E+01 0.466E+01 -.305E-04 0.247E-04 0.727E-04
0.451E+02 0.539E+02 -.943E+02 -.508E+02 -.585E+02 0.909E+02 0.575E+01 0.460E+01 0.340E+01 0.365E-04 0.911E-04 0.465E-04
0.494E+02 -.744E+02 -.147E+03 -.545E+02 0.810E+02 0.147E+03 0.506E+01 -.656E+01 0.377E+00 0.344E-04 -.539E-04 -.821E-04
-.260E+02 0.745E+02 -.160E+03 0.282E+02 -.823E+02 0.160E+03 -.224E+01 0.779E+01 -.332E+00 -.145E-04 0.735E-04 0.183E-04
0.227E+02 -.703E+01 -.193E+03 -.270E+02 0.466E+01 0.199E+03 0.434E+01 0.237E+01 -.637E+01 0.130E-03 -.225E-04 -.144E-03
-.758E+02 -.541E+02 -.161E+03 0.820E+02 0.596E+02 0.163E+03 -.610E+01 -.552E+01 -.118E+01 0.824E-05 -.112E-03 -.118E-03
-.695E+01 -.557E+01 -.196E+03 0.920E+01 0.483E+01 0.204E+03 -.221E+01 0.712E+00 -.805E+01 -.257E-04 -.970E-04 -.238E-03
0.361E+02 -.737E+02 -.204E+03 -.381E+02 0.783E+02 0.210E+03 0.219E+01 -.483E+01 -.626E+01 0.212E-04 -.162E-03 -.203E-03
-----------------------------------------------------------------------------------------------
-.935E+02 -.837E+02 0.475E+02 -.306E-12 -.355E-12 -.438E-11 0.935E+02 0.837E+02 -.475E+02 0.165E-02 -.107E-02 0.584E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.044538 0.003157 0.042442
3.58065 1.22216 7.20237 -0.056013 -0.052622 0.030278
2.95717 0.87610 14.27825 -0.048038 -0.023543 -0.021314
0.91763 3.88766 3.51309 -0.024753 -0.008035 0.094450
0.84938 3.73618 10.84339 -0.202557 0.286881 -0.638775
3.36384 3.62790 5.36278 0.018757 0.007091 0.077559
3.31871 3.41796 12.58626 0.013091 0.039850 -0.016120
1.19462 6.16473 8.95528 -0.032484 -0.151056 0.105040
3.63807 6.09720 7.19090 0.029276 0.020166 0.110091
3.07079 5.83391 14.37391 -0.090764 0.043507 -0.244307
1.04515 8.74535 3.44062 0.021809 -0.005901 0.101225
0.79931 8.55019 10.86674 0.169433 0.018631 -0.073018
3.44327 8.50887 5.35962 -0.005942 -0.041636 0.109465
3.29946 8.20973 12.61567 -0.003509 -0.080438 0.035019
6.02722 1.70194 9.06670 0.052993 -0.093983 -0.212625
8.41137 0.97806 7.22696 0.064383 0.005307 0.015649
7.90325 1.20568 14.46259 0.055765 -0.000578 -0.037366
5.75312 3.60997 3.48643 0.011889 0.015519 0.094483
5.78579 4.15253 10.80634 -0.193195 0.884868 -0.316393
8.19149 3.40094 5.38287 0.024005 0.004334 0.094080
8.10392 3.45361 12.56304 -0.017404 -0.010548 -0.006944
6.09912 6.62892 9.02959 -0.067396 -0.057759 0.132595
8.47371 5.90592 7.15372 -0.013475 0.033603 0.088464
7.94095 6.42676 15.31648 -0.012207 -0.060976 0.015557
5.82431 8.48726 3.46446 -0.003613 0.014643 0.094778
5.68854 9.02657 10.85883 0.353345 -0.644453 0.539710
8.28989 8.29991 5.31138 0.006488 -0.008176 0.134395
8.12824 8.35105 12.77881 0.011551 0.041416 -0.020065
9.39479 3.80260 15.24090 0.016211 -0.004969 0.009835
5.28851 2.13678 15.31187 -0.002092 0.067036 0.089055
6.10712 4.71311 16.92960 0.136491 -0.103024 -0.065439
0.63546 0.18203 2.42785 -0.013382 -0.007389 -0.033638
0.73207 0.31376 10.27931 -0.134773 0.043883 -0.148104
2.87554 2.37976 6.29488 -0.006890 0.044661 -0.025329
2.98286 1.84075 12.95062 0.010550 -0.021571 0.010456
1.44258 2.65182 2.52740 0.006946 0.005313 -0.044243
1.45982 2.72874 9.72879 -0.026804 -0.070230 -0.040650
4.01271 4.80434 6.28263 0.006469 -0.111614 -0.062044
3.43191 4.31214 13.94757 -0.006842 -0.022259 -0.007398
4.47080 3.04400 4.31939 0.060223 -0.022936 -0.055816
4.30768 3.68722 11.26732 -0.512613 -0.675765 1.368021
2.10813 4.27747 4.56105 -0.072795 0.018929 -0.059837
1.86508 3.95621 12.05492 -0.010722 -0.007794 -0.004696
2.54297 0.71836 8.35384 0.043655 0.001248 -0.030469
1.46213 0.73146 14.91819 -0.002913 0.000331 -0.010774
0.07447 1.44374 7.88135 -0.019893 0.031625 -0.049020
8.72520 2.27307 15.41694 -0.019403 -0.006293 -0.006688
0.43282 5.10407 2.57692 0.003165 -0.001020 -0.021824
0.62879 5.16990 10.11027 -0.217080 0.099527 -0.312330
2.94232 7.26556 6.29074 -0.024416 0.084582 -0.070686
3.60572 6.70262 13.09126 -0.026025 0.005354 0.048460
1.55355 7.46494 2.50534 0.000668 -0.013882 -0.036199
1.34154 7.61766 9.66182 -0.020800 0.083048 0.083533
4.04763 9.70253 6.29233 0.016921 -0.064984 -0.048018
3.62554 9.19789 13.87000 0.006137 -0.006809 -0.004713
4.58206 7.92083 4.35471 0.066662 0.007008 -0.048072
4.22387 8.51366 11.33720 0.441577 0.320991 -0.552633
2.21342 9.14452 4.50882 -0.072498 0.020205 -0.060628
1.75355 8.48457 12.18216 0.020869 -0.002153 0.012142
2.63791 5.65983 8.40368 0.017445 0.020222 -0.053709
0.21787 6.29261 7.66720 0.007410 0.045628 -0.050252
9.09244 5.32784 15.86785 0.013275 -0.001568 -0.003043
5.37499 9.65934 2.45523 0.032452 -0.019857 -0.030961
5.54627 0.81586 10.35004 0.083462 -0.039469 0.231045
7.90330 1.93310 6.01566 -0.023229 0.066846 -0.034638
7.60117 1.96422 13.03478 -0.003603 0.011755 -0.005421
6.27660 2.34148 2.54339 -0.003135 -0.009313 -0.037483
6.35765 3.19769 9.61702 0.059478 -0.045917 0.196087
8.50401 4.36893 6.64983 -0.002180 -0.109010 -0.089333
8.90736 4.20285 13.73578 0.015634 0.010806 0.008603
9.43985 3.24281 4.36181 0.097320 -0.017511 -0.078687
9.16057 3.21527 11.41894 1.100158 -0.292215 -1.724433
6.91752 3.98328 4.56456 -0.073624 0.021105 -0.056447
6.81745 4.26471 12.05934 -0.005625 0.003550 -0.001101
7.33201 0.98390 8.43668 -0.097172 0.031438 0.058054
6.49453 0.97502 15.28373 0.003389 -0.039978 0.006027
4.89063 1.84584 7.92346 0.035332 0.016845 0.046445
3.82766 1.45977 15.54078 0.025555 -0.007847 0.031646
5.33828 4.79881 2.48351 0.016358 0.010258 -0.050902
5.66636 5.67604 10.26968 -0.180055 0.021941 -0.322152
7.98832 6.81285 5.89714 -0.018440 0.074728 -0.069147
8.01070 7.01728 13.76104 0.006484 0.011743 -0.012365
6.31671 7.20436 2.52549 0.008252 -0.000594 -0.032574
6.25662 8.12866 9.63391 -0.012113 0.111883 -0.055026
8.60621 9.23844 6.60336 0.006258 -0.079323 -0.065806
8.60529 9.54616 13.91681 -0.004152 0.009773 -0.003363
9.53717 8.16664 4.29089 0.095554 -0.003800 -0.076235
9.06503 8.10797 11.39279 -0.940749 0.202336 1.982997
7.01990 8.89665 4.49628 -0.082877 0.053007 -0.079706
6.69471 8.85923 12.17139 -0.003800 0.000348 -0.002635
7.50172 6.09504 8.43550 0.008475 -0.018637 -0.034590
6.55642 5.59796 15.60267 -0.012627 -0.043204 0.048517
5.00684 6.67406 7.83667 -0.035877 0.013597 -0.087348
3.89631 6.03405 15.74905 -0.044654 0.346701 0.536094
5.48367 3.28699 16.42292 0.037942 0.006699 -0.007789
5.28689 2.71533 13.76837 -0.017560 0.030753 -0.027732
8.13334 7.64739 16.39489 0.025879 0.038877 0.036137
1.18002 3.57609 15.73552 -0.017925 -0.010219 -0.006121
1.52142 6.33778 14.54571 0.041886 -0.006783 0.000149
7.41185 4.24168 17.83814 -0.050761 -0.000812 -0.042886
5.10697 5.53509 17.95069 -0.050044 0.034990 -0.095825
0.94317 1.12583 2.52410 -0.000771 -0.005141 0.006140
1.88421 2.93589 1.71068 0.006913 -0.012215 0.020343
0.87289 5.99837 2.57787 -0.000400 -0.008078 0.011623
1.98471 7.71363 1.67129 0.001154 -0.009588 0.035255
5.71013 0.85173 2.54231 0.001199 -0.014359 -0.011603
6.65283 2.60701 1.68821 0.002073 -0.006499 0.025866
5.71277 5.72099 2.54868 0.005486 -0.006812 0.009065
6.70632 7.45709 1.67235 0.008006 -0.011946 0.031782
5.96915 2.28412 13.20734 0.039901 0.002842 -0.025431
0.78244 0.17658 14.48511 0.014544 0.014001 -0.001636
7.52795 8.40423 16.32372 0.008399 0.014686 0.004660
1.42919 2.62808 15.76174 -0.002109 0.017698 -0.002290
1.01590 6.03417 15.32663 -0.021165 0.004271 -0.008491
8.10656 4.90837 17.96507 0.048292 -0.012719 -0.008426
5.38498 5.43636 18.87331 0.047035 -0.028935 0.144029
3.60829 6.62119 16.47304 0.120147 -0.257297 -0.325584
-----------------------------------------------------------------------------------
total drift: -0.016108 -0.029002 0.029075
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5963304259 eV
energy without entropy= -846.7484108717 energy(sigma->0) = -846.64702391
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.994 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.426 1.909
29 0.622 0.948 0.467 2.036
30 0.625 0.973 0.493 2.091
31 0.621 0.949 0.469 2.039
32 1.239 2.973 0.009 4.220
33 1.232 3.000 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.995 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.990 0.007 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
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 2.997 0.005 4.236
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 2.993 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 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.242
78 1.242 2.973 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
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 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.976 0.010 4.226
95 1.228 3.000 0.004 4.233
96 1.247 2.978 0.011 4.235
97 1.243 2.956 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.957 0.010 4.213
100 1.244 2.953 0.011 4.208
101 1.247 2.951 0.011 4.209
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 0.154
111 0.147 0.006 0.000 0.153
112 0.152 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 0.160
116 0.155 0.006 0.000 0.161
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.14 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1096.529
User time (sec): 890.711
System time (sec): 205.818
Elapsed time (sec): 1097.126
Maximum memory used (kb): 946576.
Average memory used (kb): N/A
Minor page faults: 327232
Major page faults: 0
Voluntary context switches: 25201