./iterations/neb0_image09_iter49_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 12:17:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.599 0.614- 94 1.62 39 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 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 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.63 101 1.64 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 0.307 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 0.353 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 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.373 0.689 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 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 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.884 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
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 0.672 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.674- 117 0.96 10 1.62
95 0.561 0.338 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.525 0.570 0.766- 116 0.96 31 1.64
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.767- 100 0.97
116 0.551 0.558 0.805- 101 0.96
117 0.372 0.682 0.703- 94 0.96
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
0.304090450 0.089898610 0.609589150
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340805870 0.351452740 0.537263190
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316748730 0.598801050 0.614073770
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339268570 0.841733360 0.538573550
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811606060 0.122927330 0.617041220
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831572260 0.354048060 0.536229260
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814307490 0.658057260 0.653491850
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834181050 0.856572730 0.545371520
0.963988570 0.389114870 0.650488730
0.543404990 0.218873790 0.653385210
0.624704260 0.484032870 0.722156070
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306845190 0.189495790 0.553091870
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353395980 0.442860920 0.595455450
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191356790 0.406141540 0.514646110
0.260968990 0.073721060 0.356579720
0.150593730 0.075524600 0.636891990
0.007642540 0.148162020 0.336411780
0.895669310 0.232022570 0.657876850
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373168420 0.688529430 0.559969790
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372104060 0.944123430 0.591849790
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180260000 0.868128930 0.519913210
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932000250 0.545130720 0.677429590
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780725440 0.200596620 0.556013590
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914400300 0.430412770 0.586247680
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699605460 0.437417510 0.514747920
0.752439570 0.100971920 0.360115750
0.667308940 0.099748400 0.652320310
0.501895550 0.189427200 0.338209490
0.394201930 0.147932390 0.663487810
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822461280 0.719293090 0.587098490
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883734150 0.978839980 0.593838680
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686941700 0.908846090 0.519513030
0.769855280 0.625497020 0.360065400
0.671745550 0.573230090 0.665287220
0.513820880 0.684917630 0.334504850
0.399044310 0.618626120 0.673583860
0.560852450 0.337960660 0.700635680
0.543878540 0.278094840 0.587450260
0.832908580 0.783585130 0.699569130
0.120828590 0.365705160 0.671746900
0.157821620 0.650545060 0.621537920
0.758554040 0.434619530 0.760825550
0.524739080 0.570068710 0.765942410
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
0.613339330 0.232879270 0.563480480
0.081230810 0.018244430 0.618330960
0.770580160 0.860897540 0.695816500
0.145945100 0.268262480 0.672685860
0.105833160 0.618319740 0.654664410
0.829332920 0.503278390 0.766685700
0.551391730 0.558043380 0.805127660
0.371715760 0.681820770 0.703140380
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
0.30409045 0.08989861 0.60958915
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34080587 0.35145274 0.53726319
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31674873 0.59880105 0.61407377
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33926857 0.84173336 0.53857355
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81160606 0.12292733 0.61704122
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83157226 0.35404806 0.53622926
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81430749 0.65805726 0.65349185
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83418105 0.85657273 0.54537152
0.96398857 0.38911487 0.65048873
0.54340499 0.21887379 0.65338521
0.62470426 0.48403287 0.72215607
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30684519 0.18949579 0.55309187
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35339598 0.44286092 0.59545545
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19135679 0.40614154 0.51464611
0.26096899 0.07372106 0.35657972
0.15059373 0.07552460 0.63689199
0.00764254 0.14816202 0.33641178
0.89566931 0.23202257 0.65787685
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37316842 0.68852943 0.55996979
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37210406 0.94412343 0.59184979
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18026000 0.86812893 0.51991321
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93200025 0.54513072 0.67742959
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78072544 0.20059662 0.55601359
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91440030 0.43041277 0.58624768
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69960546 0.43741751 0.51474792
0.75243957 0.10097192 0.36011575
0.66730894 0.09974840 0.65232031
0.50189555 0.18942720 0.33820949
0.39420193 0.14793239 0.66348781
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82246128 0.71929309 0.58709849
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88373415 0.97883998 0.59383868
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68694170 0.90884609 0.51951303
0.76985528 0.62549702 0.36006540
0.67174555 0.57323009 0.66528722
0.51382088 0.68491763 0.33450485
0.39904431 0.61862612 0.67358386
0.56085245 0.33796066 0.70063568
0.54387854 0.27809484 0.58745026
0.83290858 0.78358513 0.69956913
0.12082859 0.36570516 0.67174690
0.15782162 0.65054506 0.62153792
0.75855404 0.43461953 0.76082555
0.52473908 0.57006871 0.76594241
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
0.61333933 0.23287927 0.56348048
0.08123081 0.01824443 0.61833096
0.77058016 0.86089754 0.69581650
0.14594510 0.26826248 0.67268586
0.10583316 0.61831974 0.65466441
0.82933292 0.50327839 0.76668570
0.55139173 0.55804338 0.80512766
0.37171576 0.68182077 0.70314038
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96315465 0.87600082 14.28125954
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32092146 3.42466796 12.58683009
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08650098 5.83490905 14.38632378
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30594151 8.20211921 12.61752879
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90854916 1.19784324 14.45584425
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10310620 3.44995759 12.56260751
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93487276 6.41232052 15.30979794
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12852709 8.34671878 12.77678945
9.39341310 3.79165981 15.23944181
5.29511211 2.13277625 15.30729962
6.08731821 4.71657118 16.91844132
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98999772 1.84650762 12.95765934
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44360352 4.31537852 13.95013974
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86464180 3.95757313 12.05696438
2.54296535 0.71836160 8.35383557
1.46743350 0.73593587 14.92090174
0.07447136 1.44373813 7.88134753
8.72768837 2.26090217 15.41252832
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63627250 6.70925110 13.11879305
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62590103 9.19984082 13.86566749
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75651112 8.45932610 12.18036031
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08170868 5.31192818 15.87060366
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60763852 1.95467766 13.02610846
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91020913 4.19407976 13.73442305
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81717948 4.26233619 12.05934955
7.33201195 0.98390270 8.43667655
6.50247185 0.97198033 15.28235148
4.89063085 1.84583925 7.92346370
3.84122975 1.44150055 15.54398010
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01432590 7.00902204 13.75435555
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61138835 9.53812999 13.91226257
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69377975 8.85608713 12.17098502
7.50171620 6.09504312 8.43549697
6.54570360 5.58573743 15.58613610
5.00683508 6.67405656 7.83667258
3.88841545 6.02809087 15.78050713
5.46512575 3.29319682 16.41426851
5.29972653 2.70984511 13.76259671
8.11612773 7.63550425 16.38928172
1.17739245 3.56354810 15.73747141
1.53786437 6.33911924 14.56119150
7.39159330 4.23507178 17.82437752
5.11322551 5.55493193 17.94425368
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
5.97657470 2.26925013 13.20104037
0.79153901 0.17777956 14.48605986
7.50877966 8.38886112 16.30136630
1.42213576 2.61403545 15.75946907
1.03127218 6.02510541 15.33726830
8.08128536 4.90410568 17.96166724
5.37293746 5.43775327 18.86227318
3.62211731 6.64387977 16.47294782
--------------------------------------------------------------------------------------------------------
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 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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 1354
Maximum index for augmentation-charges 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237075E+04 (-0.2386405E+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 = 46157.33407627
-Hartree energ DENC = -76261.75074427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96964953
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01270305
eigenvalues EBANDS = -1931.55099831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.07460269 eV
energy without entropy = 4237.06189963 energy(sigma->0) = 4237.07036834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664894E+04 (-0.4564942E+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 = 46157.33407627
-Hartree energ DENC = -76261.75074427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96964953
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01036779
eigenvalues EBANDS = -6596.44297748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.81971175 eV
energy without entropy = -427.83007954 energy(sigma->0) = -427.82316768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151635E+03 (-0.5129948E+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 = 46157.33407627
-Hartree energ DENC = -76261.75074427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96964953
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18140136
eigenvalues EBANDS = -7111.77750865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.98320935 eV
energy without entropy = -943.16461071 energy(sigma->0) = -943.04367647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229398E+02 (-0.1224888E+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 = 46157.33407627
-Hartree energ DENC = -76261.75074427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96964953
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18534649
eigenvalues EBANDS = -7124.07543022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27718579 eV
energy without entropy = -955.46253228 energy(sigma->0) = -955.33896796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4043914E+00 (-0.4038710E+00)
number of electron 560.0000435 magnetization
augmentation part 51.8854791 magnetization
Broyden mixing:
rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01
rms(prec ) = 0.84398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -76261.75074427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96964953
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18514329
eigenvalues EBANDS = -7124.47961843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68157720 eV
energy without entropy = -955.86672049 energy(sigma->0) = -955.74329163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080373E+03 (-0.4716716E+02)
number of electron 560.0000363 magnetization
augmentation part 42.2457847 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37977E+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 = 46157.33407627
-Hartree energ DENC = -77585.66365685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84416754
PAW double counting = 45914.49176822 -45517.86779433
entropy T*S EENTRO = 0.06495862
eigenvalues EBANDS = -5752.56493184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64424138 eV
energy without entropy = -847.70920000 energy(sigma->0) = -847.66589425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5707870E+00 (-0.1467530E+01)
number of electron 560.0000360 magnetization
augmentation part 41.5629906 magnetization
Broyden mixing:
rms(total) = 0.14765E+01 rms(broyden)= 0.14763E+01
rms(prec ) = 0.15068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
1.2841 1.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -77804.96335578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00355937
PAW double counting = 65555.57173761 -65158.63153408
entropy T*S EENTRO = 0.10611486
eigenvalues EBANDS = -5544.21122365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07345440 eV
energy without entropy = -847.17956926 energy(sigma->0) = -847.10882602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3446217E+00 (-0.1750485E+00)
number of electron 560.0000364 magnetization
augmentation part 41.7782342 magnetization
Broyden mixing:
rms(total) = 0.60524E+00 rms(broyden)= 0.60516E+00
rms(prec ) = 0.62388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
1.0732 1.0732 2.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -77920.02285484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05032328
PAW double counting = 75884.56224477 -75487.65349537
entropy T*S EENTRO = 0.04961714
eigenvalues EBANDS = -5432.76591496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72883271 eV
energy without entropy = -846.77844985 energy(sigma->0) = -846.74537176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.9237846E-01 (-0.6689963E-01)
number of electron 560.0000364 magnetization
augmentation part 41.7072822 magnetization
Broyden mixing:
rms(total) = 0.14390E+00 rms(broyden)= 0.14365E+00
rms(prec ) = 0.15901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
2.4616 1.1330 1.1330 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78040.49695458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.30589288
PAW double counting = 83038.23249249 -82641.88773135
entropy T*S EENTRO = 0.07192327
eigenvalues EBANDS = -5316.91332423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63645425 eV
energy without entropy = -846.70837752 energy(sigma->0) = -846.66042868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4778276E-02 (-0.1655289E-01)
number of electron 560.0000364 magnetization
augmentation part 41.6749655 magnetization
Broyden mixing:
rms(total) = 0.13813E+00 rms(broyden)= 0.13751E+00
rms(prec ) = 0.15737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
2.4912 1.2903 1.0531 0.8774 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78066.63886932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19568030
PAW double counting = 83224.97119742 -82828.63241358
entropy T*S EENTRO = 0.09646234
eigenvalues EBANDS = -5291.67498040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63167598 eV
energy without entropy = -846.72813832 energy(sigma->0) = -846.66383009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4035964E-01 (-0.4677980E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6688259 magnetization
Broyden mixing:
rms(total) = 0.82094E-01 rms(broyden)= 0.81647E-01
rms(prec ) = 0.94820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
2.5207 1.3930 1.0486 0.9034 0.9034 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78077.83535280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37815861
PAW double counting = 83129.19500417 -82732.82062172
entropy T*S EENTRO = 0.12791007
eigenvalues EBANDS = -5280.68766193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59131634 eV
energy without entropy = -846.71922641 energy(sigma->0) = -846.63395303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.6987739E-02 (-0.7084122E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6749260 magnetization
Broyden mixing:
rms(total) = 0.69583E-01 rms(broyden)= 0.69363E-01
rms(prec ) = 0.80177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.5652 1.1455 1.1455 1.2749 1.1002 0.4382 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78090.01955767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49948126
PAW double counting = 82960.30987398 -82563.88143518
entropy T*S EENTRO = 0.13339912
eigenvalues EBANDS = -5268.67733737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58432860 eV
energy without entropy = -846.71772772 energy(sigma->0) = -846.62879497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.3329031E-02 (-0.5543751E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6753622 magnetization
Broyden mixing:
rms(total) = 0.58010E-01 rms(broyden)= 0.57713E-01
rms(prec ) = 0.76394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
2.5539 2.0286 1.0328 1.0328 0.9836 0.4940 0.4689 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78101.28077400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61192761
PAW double counting = 82891.90808754 -82495.44831030
entropy T*S EENTRO = 0.13805487
eigenvalues EBANDS = -5257.56123255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58099957 eV
energy without entropy = -846.71905444 energy(sigma->0) = -846.62701786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1912989E-02 (-0.9196618E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6750706 magnetization
Broyden mixing:
rms(total) = 0.70167E-01 rms(broyden)= 0.69466E-01
rms(prec ) = 0.90941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
2.5534 2.0351 1.0390 1.0390 0.9825 0.9825 0.4730 0.4730 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78110.32348093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69636034
PAW double counting = 82672.98706299 -82276.48493377
entropy T*S EENTRO = 0.14243853
eigenvalues EBANDS = -5248.64778100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57908658 eV
energy without entropy = -846.72152511 energy(sigma->0) = -846.62656609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.7145806E-02 (-0.1189957E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6710845 magnetization
Broyden mixing:
rms(total) = 0.34530E-01 rms(broyden)= 0.34461E-01
rms(prec ) = 0.45721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
2.5261 2.3954 1.1119 1.1119 1.0385 1.0385 0.4987 0.4651 0.4651 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78119.29730703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76066058
PAW double counting = 82605.70286180 -82209.18504807
entropy T*S EENTRO = 0.14337184
eigenvalues EBANDS = -5239.74772715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57194077 eV
energy without entropy = -846.71531261 energy(sigma->0) = -846.61973139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2669554E-03 (-0.6224818E-03)
number of electron 560.0000362 magnetization
augmentation part 41.6707540 magnetization
Broyden mixing:
rms(total) = 0.33608E-01 rms(broyden)= 0.33580E-01
rms(prec ) = 0.45516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
2.6279 2.5943 1.2094 1.2094 1.0700 1.0700 0.6920 0.5630 0.4453 0.4453
0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78128.64693894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81150986
PAW double counting = 82525.48082973 -82128.94014032
entropy T*S EENTRO = 0.14529910
eigenvalues EBANDS = -5230.47401441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57220773 eV
energy without entropy = -846.71750682 energy(sigma->0) = -846.62064076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2424502E-03 (-0.4506651E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6716566 magnetization
Broyden mixing:
rms(total) = 0.12667E-01 rms(broyden)= 0.12430E-01
rms(prec ) = 0.18612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
2.7968 2.5468 1.2259 1.2259 1.1241 1.1241 0.8302 0.8302 0.4739 0.4739
0.4323 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78140.11113563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85233087
PAW double counting = 82478.09008932 -82081.52692536
entropy T*S EENTRO = 0.14665231
eigenvalues EBANDS = -5219.07422405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57196528 eV
energy without entropy = -846.71861759 energy(sigma->0) = -846.62084938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2150235E-02 (-0.2372903E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6728092 magnetization
Broyden mixing:
rms(total) = 0.94463E-02 rms(broyden)= 0.93831E-02
rms(prec ) = 0.13707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
3.1028 2.5690 1.3774 1.3774 1.2728 1.1336 0.8696 0.8696 0.6699 0.4599
0.4599 0.4207 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78147.25855454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87071335
PAW double counting = 82486.68735180 -82090.11907853
entropy T*S EENTRO = 0.14804677
eigenvalues EBANDS = -5211.95384163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57411551 eV
energy without entropy = -846.72216228 energy(sigma->0) = -846.62346443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3308693E-02 (-0.1005649E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6723935 magnetization
Broyden mixing:
rms(total) = 0.86224E-02 rms(broyden)= 0.86158E-02
rms(prec ) = 0.12184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
3.7507 2.5913 1.9985 1.2100 1.2100 1.0453 0.9760 0.9760 0.8363 0.6588
0.4678 0.4678 0.4238 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78155.20753121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89700133
PAW double counting = 82502.36047379 -82105.78966688
entropy T*S EENTRO = 0.14880586
eigenvalues EBANDS = -5204.03775435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57742420 eV
energy without entropy = -846.72623006 energy(sigma->0) = -846.62702616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3138563E-02 (-0.9931621E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6714856 magnetization
Broyden mixing:
rms(total) = 0.57593E-02 rms(broyden)= 0.56883E-02
rms(prec ) = 0.73380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
3.9782 2.5907 2.2759 1.2245 1.2245 1.0538 1.0538 1.0385 0.7858 0.7858
0.5903 0.4712 0.4712 0.4243 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78161.49417898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91552398
PAW double counting = 82532.22336922 -82135.65462405
entropy T*S EENTRO = 0.14897569
eigenvalues EBANDS = -5197.77087590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58056277 eV
energy without entropy = -846.72953846 energy(sigma->0) = -846.63022133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1603708E-02 (-0.4783098E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6709423 magnetization
Broyden mixing:
rms(total) = 0.63662E-02 rms(broyden)= 0.63502E-02
rms(prec ) = 0.81089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
4.4846 2.6109 2.2839 1.2588 1.2588 1.1404 1.1182 1.1182 0.7704 0.7704
0.6477 0.6477 0.4704 0.4704 0.4245 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78164.23250225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92205188
PAW double counting = 82548.26039437 -82151.69450728
entropy T*S EENTRO = 0.14940155
eigenvalues EBANDS = -5195.03825201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58216648 eV
energy without entropy = -846.73156802 energy(sigma->0) = -846.63196699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1162919E-02 (-0.1797348E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6706869 magnetization
Broyden mixing:
rms(total) = 0.27845E-02 rms(broyden)= 0.27629E-02
rms(prec ) = 0.34701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
5.3421 2.6263 2.3746 1.2421 1.2009 1.2009 1.0636 1.0636 0.9935 0.9935
0.7547 0.7547 0.5701 0.4708 0.4708 0.4249 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78166.08121177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92501741
PAW double counting = 82552.85382770 -82156.28968937
entropy T*S EENTRO = 0.14957755
eigenvalues EBANDS = -5193.19209818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58332939 eV
energy without entropy = -846.73290694 energy(sigma->0) = -846.63318858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.7382895E-03 (-0.9165231E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6708111 magnetization
Broyden mixing:
rms(total) = 0.16722E-02 rms(broyden)= 0.16584E-02
rms(prec ) = 0.21085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
6.1014 2.7935 2.5036 1.5658 1.3119 1.3119 1.0490 1.0490 1.0025 1.0025
0.7738 0.7738 0.5830 0.5830 0.4709 0.4709 0.4248 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78167.21903673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92474221
PAW double counting = 82555.49722722 -82158.93384613
entropy T*S EENTRO = 0.14948158
eigenvalues EBANDS = -5192.05388310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58406768 eV
energy without entropy = -846.73354927 energy(sigma->0) = -846.63389488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.4927016E-03 (-0.3304522E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6708506 magnetization
Broyden mixing:
rms(total) = 0.93262E-03 rms(broyden)= 0.92864E-03
rms(prec ) = 0.12115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
7.1054 3.0309 2.5809 1.9299 1.1456 1.1456 1.2159 1.2159 1.1714 0.9132
0.9132 0.7733 0.7733 0.6250 0.4709 0.4709 0.5535 0.4248 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78167.81650043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92313186
PAW double counting = 82557.60888008 -82161.04651732
entropy T*S EENTRO = 0.14940036
eigenvalues EBANDS = -5191.45420219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58456039 eV
energy without entropy = -846.73396074 energy(sigma->0) = -846.63436051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2966082E-03 (-0.1662461E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6709466 magnetization
Broyden mixing:
rms(total) = 0.66484E-03 rms(broyden)= 0.66278E-03
rms(prec ) = 0.83568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
7.3849 3.0738 2.4570 2.4570 1.2913 1.2913 1.2064 0.9708 0.9708 1.0234
1.0234 0.8098 0.8098 0.8982 0.6074 0.5592 0.4709 0.4709 0.4248 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78168.10227933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92216638
PAW double counting = 82556.63813543 -82160.07593059
entropy T*S EENTRO = 0.14929740
eigenvalues EBANDS = -5191.16749354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58485699 eV
energy without entropy = -846.73415439 energy(sigma->0) = -846.63462279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8925902E-04 (-0.1015474E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6709061 magnetization
Broyden mixing:
rms(total) = 0.52790E-03 rms(broyden)= 0.52389E-03
rms(prec ) = 0.66360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
7.4374 3.1864 2.4130 2.4130 1.6554 1.2269 1.2269 1.0112 1.0112 1.0377
1.0377 0.8087 0.8087 0.7625 0.7625 0.2211 0.4710 0.4710 0.4247 0.5671
0.5671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78168.17792969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92270231
PAW double counting = 82554.26779613 -82157.70525871
entropy T*S EENTRO = 0.14928813
eigenvalues EBANDS = -5191.09279169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58494625 eV
energy without entropy = -846.73423438 energy(sigma->0) = -846.63470896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4493686E-04 (-0.4144538E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6709030 magnetization
Broyden mixing:
rms(total) = 0.26518E-03 rms(broyden)= 0.26349E-03
rms(prec ) = 0.33777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
7.7267 3.8472 2.5990 2.2988 2.2988 1.2604 1.2604 1.0797 1.0797 1.0442
1.0442 0.7962 0.7962 0.8862 0.8862 0.7912 0.2211 0.4710 0.4710 0.4247
0.5728 0.5728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78168.15202919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92256038
PAW double counting = 82554.18245903 -82157.61983951
entropy T*S EENTRO = 0.14922503
eigenvalues EBANDS = -5191.11861419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58499119 eV
energy without entropy = -846.73421622 energy(sigma->0) = -846.63473287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3647751E-04 (-0.3327042E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6708989 magnetization
Broyden mixing:
rms(total) = 0.17489E-03 rms(broyden)= 0.17444E-03
rms(prec ) = 0.22749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
7.8898 4.1726 2.6924 2.5325 2.0457 1.2635 1.2635 1.1306 1.1306 1.0598
1.0598 1.0718 0.7954 0.7954 0.8239 0.8239 0.8527 0.2211 0.4710 0.4710
0.4247 0.5731 0.5731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78168.15954570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92265201
PAW double counting = 82554.15969689 -82157.59695461
entropy T*S EENTRO = 0.14917852
eigenvalues EBANDS = -5191.11130203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58502767 eV
energy without entropy = -846.73420618 energy(sigma->0) = -846.63475384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5733840E-05 (-0.1329180E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6708989 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46157.33407627
-Hartree energ DENC = -78168.16919645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92283381
PAW double counting = 82553.81537051 -82157.25254365
entropy T*S EENTRO = 0.14916358
eigenvalues EBANDS = -5191.10190846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58503340 eV
energy without entropy = -846.73419698 energy(sigma->0) = -846.63475459
--------------------------------------------------------------------------------------------------------
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 -90.0933 2 -90.1102 3 -90.1356 4 -89.9192 5 -89.9673
6 -90.1049 7 -90.2707 8 -90.0437 9 -90.0654 10 -89.6184
11 -89.9186 12 -90.2161 13 -90.1026 14 -90.0172 15 -90.2186
16 -90.0701 17 -90.9522 18 -89.9230 19 -90.1893 20 -90.0731
21 -90.2492 22 -90.0144 23 -89.9972 24 -90.5367 25 -89.9239
26 -90.3364 27 -90.0841 28 -91.0692 29 -90.6375 30 -90.4094
31 -90.1141 32 -75.4730 33 -76.0867 34 -75.9853 35 -76.0137
36 -76.4677 37 -75.9434 38 -75.9803 39 -75.6509 40 -75.9855
41 -76.1370 42 -76.0068 43 -75.7416 44 -75.9708 45 -76.2490
46 -75.9445 47 -76.4818 48 -75.4555 49 -75.9349 50 -75.9403
51 -75.8395 52 -76.4545 53 -76.0546 54 -75.9971 55 -76.1082
56 -75.9930 57 -76.0993 58 -76.0029 59 -76.1486 60 -75.9396
61 -75.9087 62 -76.3272 63 -75.4617 64 -76.2589 65 -75.9465
66 -76.6975 67 -76.5008 68 -76.2024 69 -75.9475 70 -76.3966
71 -76.0054 72 -76.1845 73 -75.9989 74 -76.3424 75 -76.0122
76 -76.5131 77 -76.0628 78 -76.1997 79 -75.4598 80 -75.8823
81 -75.9277 82 -76.3835 83 -76.5055 84 -75.9906 85 -75.9761
86 -76.7191 87 -76.0151 88 -76.3169 89 -76.0113 90 -76.2403
91 -75.9490 92 -75.9997 93 -75.9630 94 -75.7872 95 -76.2399
96 -76.2037 97 -76.1498 98 -76.1256 99 -75.7370 100 -75.7536
101 -75.9911 102 -38.9529 103 -40.6986 104 -38.9660 105 -40.6776
106 -38.9352 107 -40.7259 108 -38.9535 109 -40.7319 110 -40.2030
111 -40.2203 112 -40.4205 113 -39.9831 114 -39.7665 115 -40.0957
116 -40.4379 117 -40.1246
E-fermi : -2.3034 XC(G=0): -6.1303 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1999 2.00000
2 -21.6815 2.00000
3 -21.6222 2.00000
4 -21.5233 2.00000
5 -21.4947 2.00000
6 -21.3786 2.00000
7 -21.3717 2.00000
8 -21.3448 2.00000
9 -21.3140 2.00000
10 -21.2800 2.00000
11 -21.2683 2.00000
12 -21.2502 2.00000
13 -21.1777 2.00000
14 -21.1073 2.00000
15 -21.0161 2.00000
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27 -20.4434 2.00000
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29 -20.3370 2.00000
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38 -20.0774 2.00000
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63 -19.6134 2.00000
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99 -8.6169 2.00000
100 -8.5714 2.00000
101 -8.5443 2.00000
102 -8.5015 2.00000
103 -8.4147 2.00000
104 -8.3501 2.00000
105 -8.2926 2.00000
106 -8.2365 2.00000
107 -8.1815 2.00000
108 -8.1106 2.00000
109 -8.0287 2.00000
110 -8.0163 2.00000
111 -8.0073 2.00000
112 -7.9855 2.00000
113 -7.8992 2.00000
114 -7.8783 2.00000
115 -7.8725 2.00000
116 -7.8275 2.00000
117 -7.8145 2.00000
118 -7.7981 2.00000
119 -7.7461 2.00000
120 -7.7176 2.00000
121 -7.6916 2.00000
122 -7.6445 2.00000
123 -7.6437 2.00000
124 -7.6012 2.00000
125 -7.5578 2.00000
126 -7.5292 2.00000
127 -7.5092 2.00000
128 -7.4736 2.00000
129 -7.4599 2.00000
130 -7.4490 2.00000
131 -7.4016 2.00000
132 -7.3949 2.00000
133 -7.3451 2.00000
134 -7.3302 2.00000
135 -7.3287 2.00000
136 -7.2405 2.00000
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138 -7.1706 2.00000
139 -6.9567 2.00000
140 -6.8617 2.00000
141 -6.7232 2.00000
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143 -6.0607 2.00000
144 -5.8099 2.00000
145 -5.7372 2.00000
146 -5.6597 2.00000
147 -5.6579 2.00000
148 -5.5796 2.00000
149 -5.4977 2.00000
150 -5.4687 2.00000
151 -5.4211 2.00000
152 -5.4037 2.00000
153 -5.3807 2.00000
154 -5.3454 2.00000
155 -5.3298 2.00000
156 -5.2851 2.00000
157 -5.2690 2.00000
158 -5.2662 2.00000
159 -5.2402 2.00000
160 -5.2124 2.00000
161 -5.1919 2.00000
162 -5.1526 2.00000
163 -5.1343 2.00000
164 -5.1210 2.00000
165 -5.1045 2.00000
166 -5.0852 2.00000
167 -5.0323 2.00000
168 -4.9912 2.00000
169 -4.9567 2.00000
170 -4.9283 2.00000
171 -4.9045 2.00000
172 -4.8832 2.00000
173 -4.8775 2.00000
174 -4.8340 2.00000
175 -4.8220 2.00000
176 -4.8065 2.00000
177 -4.7813 2.00000
178 -4.7533 2.00000
179 -4.7064 2.00000
180 -4.6969 2.00000
181 -4.6673 2.00000
182 -4.6400 2.00000
183 -4.6340 2.00000
184 -4.6206 2.00000
185 -4.5786 2.00000
186 -4.5596 2.00000
187 -4.5450 2.00000
188 -4.5344 2.00000
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190 -4.5122 2.00000
191 -4.4962 2.00000
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196 -4.3920 2.00000
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199 -4.3243 2.00000
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202 -4.2028 2.00000
203 -4.1785 2.00000
204 -4.1563 2.00000
205 -4.1417 2.00000
206 -4.1248 2.00000
207 -4.1079 2.00000
208 -4.0778 2.00000
209 -4.0601 2.00000
210 -4.0399 2.00000
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212 -4.0165 2.00000
213 -3.9735 2.00000
214 -3.9051 2.00000
215 -3.8798 2.00000
216 -3.8624 2.00000
217 -3.8400 2.00000
218 -3.8054 2.00000
219 -3.7812 2.00000
220 -3.7694 2.00000
221 -3.7567 2.00000
222 -3.7307 2.00000
223 -3.7131 2.00000
224 -3.6855 2.00000
225 -3.6550 2.00000
226 -3.6222 2.00000
227 -3.6107 2.00000
228 -3.5887 2.00000
229 -3.5780 2.00000
230 -3.5717 2.00000
231 -3.5557 2.00000
232 -3.5507 2.00000
233 -3.5372 2.00000
234 -3.4818 2.00000
235 -3.4739 2.00000
236 -3.4200 2.00000
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238 -3.4022 2.00000
239 -3.3786 2.00000
240 -3.3640 2.00000
241 -3.3571 2.00000
242 -3.3131 2.00000
243 -3.2923 2.00000
244 -3.2750 2.00000
245 -3.2440 2.00000
246 -3.2115 2.00000
247 -3.1866 2.00000
248 -3.1641 2.00000
249 -3.1539 2.00000
250 -3.1484 2.00000
251 -3.1202 2.00000
252 -3.1084 2.00000
253 -3.0782 2.00000
254 -3.0499 2.00000
255 -3.0280 2.00000
256 -3.0033 2.00001
257 -2.9933 2.00001
258 -2.9597 2.00004
259 -2.9568 2.00004
260 -2.9398 2.00007
261 -2.9333 2.00008
262 -2.8990 2.00021
263 -2.8801 2.00035
264 -2.8595 2.00060
265 -2.8490 2.00079
266 -2.8015 2.00242
267 -2.7517 2.00679
268 -2.7385 2.00871
269 -2.6936 2.01867
270 -2.6650 2.02826
271 -2.6570 2.03138
272 -2.6012 2.05626
273 -2.5487 2.07091
274 -2.5409 2.07047
275 -2.5047 2.05155
276 -2.4907 2.03450
277 -2.4550 1.95712
278 -2.4281 1.86059
279 -2.4017 1.73096
280 -2.3936 1.68422
281 2.7057 -0.00000
282 3.1120 0.00000
283 3.6605 0.00000
284 4.0621 0.00000
285 4.3674 0.00000
286 4.3856 0.00000
287 4.4824 0.00000
288 4.5863 0.00000
289 4.6707 0.00000
290 4.8550 0.00000
291 4.9919 0.00000
292 5.0844 0.00000
293 5.1105 0.00000
294 5.2617 0.00000
295 5.2979 0.00000
296 5.3529 0.00000
297 5.3957 0.00000
298 5.4526 0.00000
299 5.5172 0.00000
300 5.5610 0.00000
301 5.5812 0.00000
302 5.7433 0.00000
303 5.7864 0.00000
304 5.8282 0.00000
305 5.8894 0.00000
306 5.9588 0.00000
307 6.0250 0.00000
308 6.1289 0.00000
309 6.1531 0.00000
310 6.2350 0.00000
311 6.2398 0.00000
312 6.2801 0.00000
313 6.3292 0.00000
314 6.3800 0.00000
315 6.4283 0.00000
316 6.4398 0.00000
317 6.4754 0.00000
318 6.4999 0.00000
319 6.5485 0.00000
320 6.5712 0.00000
321 6.6178 0.00000
322 6.6228 0.00000
323 6.6459 0.00000
324 6.7108 0.00000
325 6.7306 0.00000
326 6.7821 0.00000
327 6.7956 0.00000
328 6.8231 0.00000
329 6.8591 0.00000
330 6.8946 0.00000
331 6.9208 0.00000
332 6.9450 0.00000
333 6.9611 0.00000
334 7.0052 0.00000
335 7.0239 0.00000
336 7.0743 0.00000
337 7.1054 0.00000
338 7.1241 0.00000
339 7.1336 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1811 2.00000
2 -21.7171 2.00000
3 -21.5885 2.00000
4 -21.5261 2.00000
5 -21.4590 2.00000
6 -21.4437 2.00000
7 -21.4054 2.00000
8 -21.3404 2.00000
9 -21.2785 2.00000
10 -21.2559 2.00000
11 -21.2305 2.00000
12 -21.1901 2.00000
13 -21.1538 2.00000
14 -21.1365 2.00000
15 -21.1200 2.00000
16 -21.0905 2.00000
17 -21.0311 2.00000
18 -20.9823 2.00000
19 -20.8059 2.00000
20 -20.7699 2.00000
21 -20.7365 2.00000
22 -20.7235 2.00000
23 -20.6649 2.00000
24 -20.6236 2.00000
25 -20.4981 2.00000
26 -20.4791 2.00000
27 -20.4501 2.00000
28 -20.4251 2.00000
29 -20.4142 2.00000
30 -20.3705 2.00000
31 -20.2720 2.00000
32 -20.2434 2.00000
33 -20.2087 2.00000
34 -20.1731 2.00000
35 -20.1508 2.00000
36 -20.1486 2.00000
37 -20.1242 2.00000
38 -20.0598 2.00000
39 -20.0288 2.00000
40 -20.0170 2.00000
41 -19.9688 2.00000
42 -19.9380 2.00000
43 -19.9097 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 57546.30596 57688.45420-69077.61516 24.57433 288.67121 -218.08731
Hartree 67682.26634 67417.77635-56931.84347 34.44022 281.44894 -101.99693
E(xc) -2611.38498 -2609.28248 -2611.07715 0.88882 -0.09105 -0.49980
Local ************************118117.75314 -34.07480 -571.78605 279.88175
n-local -802.36860 -794.43821 -778.10417 -8.83875 -1.07295 -2.30214
augment 337.25547 330.67324 328.81846 -0.48571 0.27767 2.72471
Kinetic 10564.83627 10459.34412 10428.00285 -9.73955 3.20127 41.27883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1576070 -24.8469140 -40.4683147 6.7645576 0.6490528 0.9991147
in kB -10.9171397 -17.8957820 -29.1469652 4.8721160 0.4674748 0.7196040
external PRESSURE = -19.3199623 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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-.130E+02 0.113E+03 -.337E+03 0.281E+01 -.128E+03 0.318E+03 0.102E+02 0.151E+02 0.191E+02 -.178E-03 -.195E-03 -.869E-05
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.160E-03 -.446E-03 0.539E-03
-.774E+02 -.455E+02 0.116E+03 0.955E+02 0.569E+02 -.129E+03 -.180E+02 -.114E+02 0.135E+02 -.375E-03 -.174E-03 -.617E-03
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-.645E+02 -.106E+03 -.482E+03 0.728E+02 0.130E+03 0.477E+03 -.834E+01 -.243E+02 0.534E+01 -.604E-03 -.243E-03 0.446E-03
-.870E-01 0.700E+02 0.696E+03 0.507E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.496E-03 -.368E-03 0.429E-04
0.779E+01 0.612E+02 -.124E+03 -.120E+02 -.768E+02 0.110E+03 0.533E+01 0.154E+02 0.122E+02 -.921E-03 -.264E-03 -.127E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.476E-03 -.178E-03 0.536E-03
-.264E+01 -.147E+03 -.322E+03 -.452E+01 0.168E+03 0.336E+03 0.717E+01 -.211E+02 -.140E+02 0.370E-05 0.815E-05 -.340E-03
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.883E-03 -.748E-04 -.132E-03
0.220E+02 0.222E+03 -.892E+03 -.283E+02 -.246E+03 0.907E+03 0.626E+01 0.239E+02 -.149E+02 0.251E-03 0.829E-04 0.406E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.145E-04 -.455E-04 -.490E-03
0.805E+02 0.120E+03 -.992E+03 -.928E+02 -.123E+03 0.102E+04 0.124E+02 0.305E+01 -.290E+02 0.337E-03 0.132E-03 0.930E-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 -.366E-03 -.182E-03 0.110E-02
0.447E+02 -.573E+02 -.112E+03 -.558E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.994E-04 0.129E-03 -.610E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.405E-03 0.215E-03 0.521E-04
0.948E+01 0.362E+01 -.491E+03 -.105E+02 -.183E+02 0.481E+03 0.102E+01 0.146E+02 0.107E+02 -.458E-03 0.172E-03 0.131E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.190E-03 0.746E-03 0.696E-03
-.605E+02 -.363E+02 0.812E+02 0.756E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 -.408E-03 0.324E-03 -.481E-03
-.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.325E-03 0.160E-03 -.242E-03
-.108E+03 0.609E+02 -.643E+03 0.127E+03 -.686E+02 0.651E+03 -.188E+02 0.773E+01 -.758E+01 -.561E-03 0.138E-03 0.123E-03
0.442E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.502E-03 0.377E-03 -.988E-04
0.477E+02 0.638E+02 -.180E+03 -.616E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.714E-03 0.294E-03 -.159E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.490E-03 0.314E-03 0.297E-03
0.273E+02 0.171E+02 -.389E+03 -.374E+02 -.106E+02 0.401E+03 0.102E+02 -.657E+01 -.122E+02 -.385E-04 0.132E-03 -.347E-03
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.862E-03 0.215E-04 -.126E-03
0.864E+02 -.114E+03 -.650E+03 -.106E+03 0.114E+03 0.631E+03 0.194E+02 -.239E+00 0.194E+02 0.413E-03 -.101E-03 0.486E-03
-.234E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.133E-03 0.258E-03 -.397E-03
0.237E+02 -.123E+03 -.863E+03 0.376E+01 0.101E+03 0.864E+03 -.274E+02 0.218E+02 -.794E+00 -.391E-04 0.868E-05 0.697E-03
0.864E+02 0.922E+02 -.918E+03 -.961E+02 -.958E+02 0.932E+03 0.964E+01 0.354E+01 -.137E+02 0.280E-03 -.320E-03 0.963E-03
0.146E+02 -.231E+02 -.508E+03 -.354E+02 0.497E+02 0.501E+03 0.207E+02 -.266E+02 0.698E+01 0.815E-03 -.197E-03 0.243E-03
-.784E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.971E+03 -.284E+02 0.604E+01 -.259E+02 -.319E-03 -.175E-04 0.200E-03
-.119E+03 0.578E+01 -.920E+03 0.142E+03 0.250E+02 0.930E+03 -.229E+02 -.308E+02 -.105E+02 -.332E-03 -.111E-03 0.129E-02
0.742E+02 -.145E+03 -.681E+03 -.859E+02 0.167E+03 0.655E+03 0.116E+02 -.222E+02 0.267E+02 -.511E-04 -.247E-03 0.789E-03
-.111E+03 0.109E+03 -.920E+03 0.108E+03 -.146E+03 0.932E+03 0.280E+01 0.368E+02 -.114E+02 0.248E-03 -.520E-03 0.616E-03
0.152E+03 -.137E+03 -.847E+03 -.182E+03 0.159E+03 0.830E+03 0.301E+02 -.212E+02 0.172E+02 -.406E-04 -.512E-03 0.511E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.466E-04 -.852E-04 0.253E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.926E-06 -.891E-04 0.139E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.275E-04 -.269E-04 0.899E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.664E-05 0.133E-03 0.101E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.808E-04 -.118E-03 0.960E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.327E-04 -.933E-04 0.989E-05
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.459E-04 0.581E-04 0.180E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.224E-04 0.138E-03 0.415E-04
-.274E+02 0.401E+02 -.282E+02 0.326E+02 -.435E+02 0.235E+02 -.527E+01 0.338E+01 0.465E+01 0.134E-03 -.604E-04 -.717E-04
0.450E+02 0.543E+02 -.940E+02 -.507E+02 -.590E+02 0.906E+02 0.572E+01 0.463E+01 0.342E+01 -.980E-04 0.243E-04 0.565E-04
0.496E+02 -.743E+02 -.146E+03 -.547E+02 0.809E+02 0.145E+03 0.509E+01 -.654E+01 0.519E+00 0.233E-04 -.171E-04 0.437E-04
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.779E+01 -.298E+00 -.619E-04 0.783E-04 0.209E-03
0.239E+02 -.587E+01 -.193E+03 -.282E+02 0.343E+01 0.199E+03 0.435E+01 0.245E+01 -.634E+01 -.125E-03 -.109E-03 0.255E-03
-.756E+02 -.543E+02 -.162E+03 0.817E+02 0.598E+02 0.164E+03 -.607E+01 -.555E+01 -.127E+01 -.758E-04 -.201E-03 0.586E-04
-.592E+01 -.385E+01 -.198E+03 0.821E+01 0.287E+01 0.206E+03 -.213E+01 0.899E+00 -.829E+01 -.300E-04 -.859E-04 -.998E-04
0.352E+02 -.777E+02 -.203E+03 -.374E+02 0.832E+02 0.210E+03 0.214E+01 -.535E+01 -.632E+01 -.898E-05 0.311E-04 0.216E-03
-----------------------------------------------------------------------------------------------
-.916E+02 -.846E+02 0.488E+02 -.853E-13 0.853E-13 -.296E-11 0.915E+02 0.846E+02 -.488E+02 0.170E-02 -.182E-02 0.613E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036864 0.028697 0.024995
3.58065 1.22216 7.20237 -0.060010 -0.053546 0.026663
2.96315 0.87600 14.28126 -0.052636 0.006099 -0.069585
0.91763 3.88766 3.51309 -0.025956 -0.007589 0.092757
0.84938 3.73618 10.84339 -0.189050 0.287641 -0.608854
3.36384 3.62790 5.36278 0.018212 0.007134 0.072466
3.32092 3.42467 12.58683 -0.036570 -0.030991 0.048703
1.19462 6.16473 8.95528 -0.037853 -0.135064 0.106859
3.63807 6.09720 7.19090 0.021306 0.017399 0.108229
3.08650 5.83491 14.38632 -0.093419 -0.020765 -0.087228
1.04515 8.74535 3.44062 0.020235 -0.006301 0.099982
0.79931 8.55019 10.86674 0.209997 -0.063070 -0.057250
3.44327 8.50887 5.35962 -0.006518 -0.041585 0.103725
3.30594 8.20212 12.61753 -0.068017 0.033568 0.050411
6.02722 1.70194 9.06670 0.057098 -0.092515 -0.223164
8.41137 0.97806 7.22696 0.069641 0.002861 0.008912
7.90855 1.19784 14.45584 0.028399 -0.014259 -0.037942
5.75312 3.60997 3.48643 0.012795 0.016343 0.092283
5.78579 4.15253 10.80634 -0.182370 0.874397 -0.322396
8.19149 3.40094 5.38287 0.024822 0.006400 0.092606
8.10311 3.44996 12.56261 -0.021633 -0.044359 -0.054643
6.09912 6.62892 9.02959 -0.058865 -0.055663 0.118093
8.47371 5.90592 7.15372 -0.004544 0.033657 0.084471
7.93487 6.41232 15.30980 -0.002529 -0.033491 0.001104
5.82431 8.48726 3.46446 -0.001967 0.015108 0.092800
5.68854 9.02657 10.85883 0.360705 -0.648342 0.524694
8.28989 8.29991 5.31138 0.007122 -0.007470 0.133690
8.12853 8.34672 12.77679 0.007371 0.002644 -0.026965
9.39341 3.79166 15.23944 0.034177 0.000810 0.059163
5.29511 2.13278 15.30730 -0.033927 0.068329 0.095698
6.08732 4.71657 16.91844 0.281807 -0.128162 -0.059631
0.63546 0.18203 2.42785 -0.013003 -0.007456 -0.033170
0.73207 0.31376 10.27931 -0.120080 0.016268 -0.093429
2.87554 2.37976 6.29488 -0.005806 0.043232 -0.022963
2.99000 1.84651 12.95766 -0.002978 0.001711 0.002217
1.44258 2.65182 2.52740 0.007324 0.005269 -0.043840
1.45982 2.72874 9.72879 -0.023586 -0.075641 -0.032949
4.01271 4.80434 6.28263 0.007766 -0.110052 -0.060131
3.44360 4.31538 13.95014 -0.003346 -0.004567 0.004131
4.47080 3.04400 4.31939 0.059090 -0.023237 -0.053773
4.30768 3.68722 11.26732 -0.497249 -0.647740 1.340002
2.10813 4.27747 4.56105 -0.071148 0.018552 -0.057838
1.86464 3.95757 12.05696 -0.002802 -0.001554 -0.008907
2.54297 0.71836 8.35384 0.043363 -0.000490 -0.027276
1.46743 0.73594 14.92090 -0.014249 -0.020787 -0.016903
0.07447 1.44374 7.88135 -0.020188 0.027443 -0.041384
8.72769 2.26090 15.41253 0.016104 0.039284 0.002531
0.43282 5.10407 2.57692 0.003651 -0.001402 -0.021209
0.62879 5.16990 10.11027 -0.213443 0.096575 -0.309496
2.94232 7.26556 6.29074 -0.022720 0.083798 -0.068853
3.63627 6.70925 13.11879 -0.028032 0.016072 -0.060122
1.55355 7.46494 2.50534 0.001077 -0.013787 -0.035799
1.34154 7.61766 9.66182 -0.029475 0.080567 0.049677
4.04763 9.70253 6.29233 0.017634 -0.063772 -0.045444
3.62590 9.19984 13.86567 -0.002860 -0.046048 -0.025781
4.58206 7.92083 4.35471 0.065285 0.006773 -0.045930
4.22387 8.51366 11.33720 0.442702 0.292256 -0.570116
2.21342 9.14452 4.50882 -0.070708 0.020021 -0.058476
1.75651 8.45933 12.18036 0.042444 0.024785 0.021432
2.63791 5.65983 8.40368 0.023638 0.018968 -0.054041
0.21787 6.29261 7.66720 0.003822 0.042661 -0.052296
9.08171 5.31193 15.87060 0.027088 0.059796 -0.038297
5.37499 9.65934 2.45523 0.032311 -0.020104 -0.030328
5.54627 0.81586 10.35004 0.081454 -0.047422 0.240312
7.90330 1.93310 6.01566 -0.023569 0.065582 -0.032496
7.60764 1.95468 13.02611 -0.004210 0.019662 0.018357
6.27660 2.34148 2.54339 -0.003107 -0.009352 -0.037043
6.35765 3.19769 9.61702 0.054494 -0.044724 0.197306
8.50401 4.36893 6.64983 -0.003667 -0.109702 -0.088779
8.91021 4.19408 13.73442 0.010607 0.039928 0.028559
9.43985 3.24281 4.36181 0.097335 -0.018057 -0.077925
9.16057 3.21527 11.41894 1.125593 -0.283565 -1.761910
6.91752 3.98328 4.56456 -0.073640 0.020713 -0.055666
6.81718 4.26234 12.05935 0.008011 0.004621 0.010928
7.33201 0.98390 8.43668 -0.102071 0.031952 0.063413
6.50247 0.97198 15.28235 -0.024921 -0.036754 0.010388
4.89063 1.84584 7.92346 0.037770 0.016829 0.050514
3.84123 1.44150 15.54398 0.049342 0.064629 0.024668
5.33828 4.79881 2.48351 0.016468 0.009805 -0.049997
5.66636 5.67604 10.26968 -0.181780 0.019907 -0.311940
7.98832 6.81285 5.89714 -0.019363 0.073731 -0.067743
8.01433 7.00902 13.75436 -0.013962 -0.009293 0.040773
6.31671 7.20436 2.52549 0.008129 -0.000576 -0.032095
6.25662 8.12866 9.63391 -0.014012 0.112016 -0.057042
8.60621 9.23844 6.60336 0.005221 -0.078323 -0.065033
8.61139 9.53813 13.91226 -0.025940 0.032260 0.019080
9.53717 8.16664 4.29089 0.095842 -0.004015 -0.075962
9.06503 8.10797 11.39279 -0.920335 0.207890 1.935313
7.01990 8.89665 4.49628 -0.083319 0.052883 -0.079096
6.69378 8.85609 12.17099 0.018322 0.000886 0.021391
7.50172 6.09504 8.43550 0.000771 -0.017645 -0.027969
6.54570 5.58574 15.58614 0.022263 0.043072 -0.010260
5.00684 6.67406 7.83667 -0.032618 0.014081 -0.082397
3.88842 6.02809 15.78051 0.103841 -0.072279 -0.034336
5.46513 3.29320 16.41427 -0.004248 -0.123370 -0.047670
5.29973 2.70985 13.76260 -0.028704 0.013918 0.026159
8.11613 7.63550 16.38928 0.035640 -0.000770 0.011857
1.17739 3.56355 15.73747 -0.014876 0.017927 -0.018197
1.53786 6.33912 14.56119 -0.025796 -0.003368 -0.026658
7.39159 4.23507 17.82438 -0.048570 -0.023669 -0.035435
5.11323 5.55493 17.94425 -0.230639 0.122660 -0.356276
0.94317 1.12583 2.52410 -0.000736 -0.005357 0.006108
1.88421 2.93589 1.71068 0.006918 -0.012291 0.020470
0.87289 5.99837 2.57787 -0.000448 -0.008343 0.011609
1.98471 7.71363 1.67129 0.001208 -0.009665 0.035298
5.71013 0.85173 2.54231 0.001323 -0.014668 -0.011654
6.65283 2.60701 1.68821 0.002123 -0.006576 0.025973
5.71277 5.72099 2.54868 0.005629 -0.007086 0.008968
6.70632 7.45709 1.67235 0.008055 -0.012032 0.031785
5.97657 2.26925 13.20104 0.004524 0.008989 -0.004924
0.79154 0.17778 14.48606 0.005938 0.015516 0.009959
7.50878 8.38886 16.30137 0.003616 0.041738 0.022895
1.42214 2.61404 15.75947 -0.000136 0.012506 -0.002127
1.03127 6.02511 15.33727 -0.008796 0.009634 -0.021698
8.08129 4.90411 17.96167 0.074817 0.001168 0.005607
5.37294 5.43775 18.86227 0.162242 -0.077929 0.502343
3.62212 6.64388 16.47295 -0.050614 0.087019 0.090410
-----------------------------------------------------------------------------------
total drift: -0.028133 -0.017600 0.022727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5850334014 eV
energy without entropy= -846.7341969805 energy(sigma->0) = -846.63475459
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.930 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 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.950 0.468 2.039
30 0.625 0.972 0.492 2.088
31 0.622 0.953 0.472 2.047
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.974 0.005 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.007 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.201
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
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 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.982 0.010 4.232
95 1.228 3.001 0.005 4.234
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.953 0.011 4.208
101 1.247 2.957 0.012 4.215
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.164
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.15 239.32 16.12 363.59
total amount of memory used by VASP MPI-rank0 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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): 1060.396
User time (sec): 851.849
System time (sec): 208.546
Elapsed time (sec): 1060.841
Maximum memory used (kb): 944900.
Average memory used (kb): N/A
Minor page faults: 333439
Major page faults: 0
Voluntary context switches: 25041