./iterations/neb0_image09_iter61_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 16:41:43
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 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 39 1.62 94 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 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 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 1.64 101 1.65 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 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 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 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 0.372 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.869 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 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 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 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 0.673- 117 0.97 10 1.62
95 0.562 0.337 0.701- 30 1.61 31 1.64
96 0.544 0.278 0.588- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.651 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.570 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.564- 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 0.269 0.673- 98 0.98
114 0.106 0.619 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.681 0.703- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303794580 0.089935510 0.609512040
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340502250 0.350989970 0.537223000
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316076010 0.598734230 0.613840000
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338886630 0.842145030 0.538571910
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811407350 0.123094550 0.617111710
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831567170 0.353987990 0.536204720
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814752090 0.658406360 0.653567860
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834132160 0.856560650 0.545388580
0.964035840 0.389434000 0.650584910
0.543217620 0.218948480 0.653485610
0.625174010 0.484064260 0.722160150
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306459930 0.189226480 0.552973480
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352988700 0.442770670 0.595331500
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191318510 0.406146170 0.514586650
0.260968990 0.073721060 0.356579720
0.150433970 0.075382680 0.636867610
0.007642540 0.148162020 0.336411780
0.895822100 0.232360610 0.657916500
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372086200 0.688330200 0.559478690
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372072040 0.944114280 0.591853590
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180164680 0.868835840 0.519958330
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932715450 0.545890920 0.677349180
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780525700 0.200871190 0.556130450
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914388100 0.430669520 0.586285900
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699671960 0.437513120 0.514753310
0.752439570 0.100971920 0.360115750
0.667047550 0.099667700 0.652375300
0.501895550 0.189427200 0.338209490
0.393790780 0.148650400 0.663430100
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822108590 0.719553990 0.587259760
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883178390 0.978999480 0.593959010
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687029360 0.908910070 0.519553890
0.769855280 0.625497020 0.360065400
0.672321080 0.573359390 0.665199720
0.513820880 0.684917630 0.334504850
0.399326220 0.618551750 0.673224290
0.561958170 0.337206710 0.700800570
0.543509710 0.278298450 0.587553630
0.833510570 0.784073920 0.699612390
0.120926720 0.366130510 0.671678240
0.157125850 0.650507220 0.621284050
0.758914830 0.434750260 0.760837110
0.524045720 0.569919090 0.766246040
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
0.613009420 0.233184740 0.563566070
0.080995200 0.018224420 0.618333460
0.771000970 0.861373090 0.696087420
0.145988560 0.268733640 0.672697470
0.105542430 0.618522270 0.654561140
0.829981980 0.503119870 0.766737370
0.551920960 0.557962770 0.805566310
0.371436140 0.681448830 0.703241880
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
0.30379458 0.08993551 0.60951204
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34050225 0.35098997 0.53722300
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31607601 0.59873423 0.61384000
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33888663 0.84214503 0.53857191
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81140735 0.12309455 0.61711171
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83156717 0.35398799 0.53620472
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81475209 0.65840636 0.65356786
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83413216 0.85656065 0.54538858
0.96403584 0.38943400 0.65058491
0.54321762 0.21894848 0.65348561
0.62517401 0.48406426 0.72216015
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30645993 0.18922648 0.55297348
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35298870 0.44277067 0.59533150
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19131851 0.40614617 0.51458665
0.26096899 0.07372106 0.35657972
0.15043397 0.07538268 0.63686761
0.00764254 0.14816202 0.33641178
0.89582210 0.23236061 0.65791650
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37208620 0.68833020 0.55947869
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37207204 0.94411428 0.59185359
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18016468 0.86883584 0.51995833
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93271545 0.54589092 0.67734918
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78052570 0.20087119 0.55613045
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91438810 0.43066952 0.58628590
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69967196 0.43751312 0.51475331
0.75243957 0.10097192 0.36011575
0.66704755 0.09966770 0.65237530
0.50189555 0.18942720 0.33820949
0.39379078 0.14865040 0.66343010
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82210859 0.71955399 0.58725976
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88317839 0.97899948 0.59395901
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68702936 0.90891007 0.51955389
0.76985528 0.62549702 0.36006540
0.67232108 0.57335939 0.66519972
0.51382088 0.68491763 0.33450485
0.39932622 0.61855175 0.67322429
0.56195817 0.33720671 0.70080057
0.54350971 0.27829845 0.58755363
0.83351057 0.78407392 0.69961239
0.12092672 0.36613051 0.67167824
0.15712585 0.65050722 0.62128405
0.75891483 0.43475026 0.76083711
0.52404572 0.56991909 0.76624604
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
0.61300942 0.23318474 0.56356607
0.08099520 0.01822442 0.61833346
0.77100097 0.86137309 0.69608742
0.14598856 0.26873364 0.67269747
0.10554243 0.61852227 0.65456114
0.82998198 0.50311987 0.76673737
0.55192096 0.55796277 0.80556631
0.37143614 0.68144883 0.70324188
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96027160 0.87636039 14.27945303
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31796288 3.42015858 12.58588853
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07994579 5.83425793 14.38084709
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30221977 8.20613066 12.61749036
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90661287 1.19947269 14.45749567
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10305661 3.44937225 12.56203259
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93920509 6.41572226 15.31157868
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12805069 8.34660107 12.77718913
9.39387372 3.79476951 15.24169508
5.29328632 2.13350405 15.30965176
6.09189561 4.71687705 16.91853690
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98624363 1.84388337 12.95488574
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43963485 4.31449910 13.94723588
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86426878 3.95761825 12.05557137
2.54296535 0.71836160 8.35383557
1.46587674 0.73455296 14.92033057
0.07447136 1.44373813 7.88134753
8.72917721 2.26419614 15.41345723
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.62572700 6.70730973 13.10728772
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62558902 9.19975166 13.86575651
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75558229 8.46621445 12.18141737
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08867781 5.31933581 15.86871984
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60569219 1.95735315 13.02884622
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91009025 4.19658162 13.73531845
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81782747 4.26326785 12.05947583
7.33201195 0.98390270 8.43667655
6.49992478 0.97119396 15.28363977
4.89063085 1.84583925 7.92346370
3.83722337 1.44849707 15.54262809
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01088918 7.01156434 13.75813373
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60597285 9.53968421 13.91508162
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69463393 8.85671057 12.17194228
7.50171620 6.09504312 8.43549697
6.55131175 5.58699737 15.58408618
5.00683508 6.67405656 7.83667258
3.89116247 6.02736619 15.77208323
5.47590024 3.28585009 16.41813150
5.29613254 2.71182915 13.76501843
8.12199372 7.64026718 16.39029520
1.17834866 3.56769285 15.73586287
1.53108456 6.33875051 14.55524391
7.39510896 4.23634565 17.82464835
5.10646919 5.55347399 17.95136703
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
5.97335995 2.27222673 13.20304555
0.78924315 0.17758458 14.48611843
7.51288017 8.39349503 16.30771333
1.42255924 2.61862658 15.75974106
1.02843921 6.02707893 15.33484893
8.08761001 4.90256101 17.96287775
5.37809445 5.43696778 18.87254973
3.61939261 6.64025546 16.47532573
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1357 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236436E+04 (-0.2386314E+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 = 46155.94141331
-Hartree energ DENC = -76261.65335410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91448071
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01287078
eigenvalues EBANDS = -1930.83886784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.43645926 eV
energy without entropy = 4236.42358848 energy(sigma->0) = 4236.43216900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664233E+04 (-0.4564167E+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 = 46155.94141331
-Hartree energ DENC = -76261.65335410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91448071
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01030510
eigenvalues EBANDS = -6595.06957985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.79681843 eV
energy without entropy = -427.80712353 energy(sigma->0) = -427.80025346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151418E+03 (-0.5129723E+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 = 46155.94141331
-Hartree energ DENC = -76261.65335410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91448071
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18782575
eigenvalues EBANDS = -7110.38894938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93866731 eV
energy without entropy = -943.12649306 energy(sigma->0) = -943.00127589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229624E+02 (-0.1225110E+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 = 46155.94141331
-Hartree energ DENC = -76261.65335410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91448071
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19195317
eigenvalues EBANDS = -7122.68932122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23491172 eV
energy without entropy = -955.42686489 energy(sigma->0) = -955.29889611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4042878E+00 (-0.4037530E+00)
number of electron 560.0000441 magnetization
augmentation part 51.8794800 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -76261.65335410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91448071
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19175881
eigenvalues EBANDS = -7123.09341461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63919947 eV
energy without entropy = -955.83095828 energy(sigma->0) = -955.70311908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079917E+03 (-0.4714410E+02)
number of electron 560.0000370 magnetization
augmentation part 42.2398615 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -77586.62137236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76769143
PAW double counting = 45905.00198136 -45508.36686755
entropy T*S EENTRO = 0.06589180
eigenvalues EBANDS = -5750.15340810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64749912 eV
energy without entropy = -847.71339092 energy(sigma->0) = -847.66946306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5677518E+00 (-0.1468593E+01)
number of electron 560.0000368 magnetization
augmentation part 41.5573477 magnetization
Broyden mixing:
rms(total) = 0.14766E+01 rms(broyden)= 0.14764E+01
rms(prec ) = 0.15068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
1.2843 1.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -77805.60966495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91273992
PAW double counting = 65526.75324522 -65129.79612861
entropy T*S EENTRO = 0.10677871
eigenvalues EBANDS = -5542.10530188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07974730 eV
energy without entropy = -847.18652601 energy(sigma->0) = -847.11534020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3438068E+00 (-0.1726477E+00)
number of electron 560.0000371 magnetization
augmentation part 41.7728497 magnetization
Broyden mixing:
rms(total) = 0.60523E+00 rms(broyden)= 0.60514E+00
rms(prec ) = 0.62383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
1.0732 1.0732 2.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -77920.90511388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95621013
PAW double counting = 75861.48438169 -75464.55575099
entropy T*S EENTRO = 0.05258643
eigenvalues EBANDS = -5430.42683815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73594047 eV
energy without entropy = -846.78852690 energy(sigma->0) = -846.75346928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.9403039E-01 (-0.6678944E-01)
number of electron 560.0000371 magnetization
augmentation part 41.7022177 magnetization
Broyden mixing:
rms(total) = 0.14320E+00 rms(broyden)= 0.14297E+00
rms(prec ) = 0.15835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
2.4617 1.1361 1.1361 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78040.37501894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21196383
PAW double counting = 83013.68598426 -82617.31972198
entropy T*S EENTRO = 0.08035877
eigenvalues EBANDS = -5315.58406032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64191008 eV
energy without entropy = -846.72226885 energy(sigma->0) = -846.66869634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.1307973E-01 (-0.1771426E-01)
number of electron 560.0000371 magnetization
augmentation part 41.6692501 magnetization
Broyden mixing:
rms(total) = 0.15241E+00 rms(broyden)= 0.15172E+00
rms(prec ) = 0.17631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.4817 1.2948 1.0470 0.9059 0.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78067.36826204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10914535
PAW double counting = 83189.24343578 -82792.88265135
entropy T*S EENTRO = 0.12009032
eigenvalues EBANDS = -5289.50917271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62883035 eV
energy without entropy = -846.74892067 energy(sigma->0) = -846.66886046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.2718452E-01 (-0.9455952E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6637883 magnetization
Broyden mixing:
rms(total) = 0.12162E+00 rms(broyden)= 0.12082E+00
rms(prec ) = 0.13735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.5336 1.2109 1.1072 0.8112 0.8112 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78076.58305920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25935455
PAW double counting = 83083.12251323 -82686.72912899
entropy T*S EENTRO = 0.13358609
eigenvalues EBANDS = -5280.46349581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60164584 eV
energy without entropy = -846.73523193 energy(sigma->0) = -846.64617453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) :-0.3661597E-02 (-0.1001660E-01)
number of electron 560.0000370 magnetization
augmentation part 41.6693349 magnetization
Broyden mixing:
rms(total) = 0.80479E-01 rms(broyden)= 0.79839E-01
rms(prec ) = 0.10199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
2.5495 1.6876 1.0201 1.0030 1.0030 0.3665 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78086.11257903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36321013
PAW double counting = 83112.19288632 -82715.77590301
entropy T*S EENTRO = 0.12809665
eigenvalues EBANDS = -5271.05960280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60530743 eV
energy without entropy = -846.73340408 energy(sigma->0) = -846.64800632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.1753675E-01 (-0.9823096E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6710689 magnetization
Broyden mixing:
rms(total) = 0.71178E-01 rms(broyden)= 0.70660E-01
rms(prec ) = 0.84729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
2.5699 1.5138 1.0750 1.0750 1.0634 0.3913 0.3913 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78099.22357215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51270341
PAW double counting = 82794.83967848 -82398.35400184
entropy T*S EENTRO = 0.13918974
eigenvalues EBANDS = -5258.16035264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58777069 eV
energy without entropy = -846.72696043 energy(sigma->0) = -846.63416727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.4053511E-02 (-0.3110668E-02)
number of electron 560.0000370 magnetization
augmentation part 41.6682526 magnetization
Broyden mixing:
rms(total) = 0.43193E-01 rms(broyden)= 0.42828E-01
rms(prec ) = 0.58394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.5185 2.2489 1.0042 1.0042 0.9319 0.9319 0.4244 0.4244 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78105.18071191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56109977
PAW double counting = 82783.54625445 -82387.05179582
entropy T*S EENTRO = 0.14250381
eigenvalues EBANDS = -5252.25965177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58371718 eV
energy without entropy = -846.72622098 energy(sigma->0) = -846.63121845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1685792E-02 (-0.4466027E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6674894 magnetization
Broyden mixing:
rms(total) = 0.51403E-01 rms(broyden)= 0.50931E-01
rms(prec ) = 0.68518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.5156 2.3291 1.0724 1.0724 1.0247 1.0247 0.6979 0.4387 0.4387 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78119.94793727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66469381
PAW double counting = 82535.71320067 -82139.16610461
entropy T*S EENTRO = 0.14740576
eigenvalues EBANDS = -5237.65187404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58203139 eV
energy without entropy = -846.72943714 energy(sigma->0) = -846.63116664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3888221E-02 (-0.1567535E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6648419 magnetization
Broyden mixing:
rms(total) = 0.17761E-01 rms(broyden)= 0.17580E-01
rms(prec ) = 0.25988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.5866 2.4828 1.1807 1.1807 1.0489 1.0489 0.7060 0.7060 0.4258 0.4258
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78128.82571837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71659622
PAW double counting = 82494.70634275 -82098.14419159
entropy T*S EENTRO = 0.14701984
eigenvalues EBANDS = -5228.83677631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57814316 eV
energy without entropy = -846.72516301 energy(sigma->0) = -846.62714978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1118745E-02 (-0.4393244E-03)
number of electron 560.0000369 magnetization
augmentation part 41.6659645 magnetization
Broyden mixing:
rms(total) = 0.12713E-01 rms(broyden)= 0.12670E-01
rms(prec ) = 0.19422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
2.7492 2.5074 1.1454 1.1454 1.1083 1.1083 0.7516 0.7516 0.6194 0.4318
0.4318 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78137.91116259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74877581
PAW double counting = 82468.38072070 -82071.80185836
entropy T*S EENTRO = 0.14861384
eigenvalues EBANDS = -5219.80293560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57926191 eV
energy without entropy = -846.72787575 energy(sigma->0) = -846.62879986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1628291E-02 (-0.2087149E-03)
number of electron 560.0000369 magnetization
augmentation part 41.6668953 magnetization
Broyden mixing:
rms(total) = 0.92838E-02 rms(broyden)= 0.92297E-02
rms(prec ) = 0.13751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
3.1485 2.5527 1.3267 1.3267 1.3008 1.1276 0.8035 0.8035 0.6601 0.6601
0.4276 0.4276 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78145.50211123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77195186
PAW double counting = 82458.74302457 -82062.15471201
entropy T*S EENTRO = 0.15000424
eigenvalues EBANDS = -5212.24763193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58089020 eV
energy without entropy = -846.73089444 energy(sigma->0) = -846.63089161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3857240E-02 (-0.1707893E-03)
number of electron 560.0000369 magnetization
augmentation part 41.6671095 magnetization
Broyden mixing:
rms(total) = 0.92353E-02 rms(broyden)= 0.92121E-02
rms(prec ) = 0.12382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
3.6856 2.5769 1.7369 1.2504 1.2504 1.0826 0.8718 0.8718 0.7162 0.7162
0.4287 0.4287 0.5145 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78155.05765413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80029249
PAW double counting = 82464.35872315 -82067.76499301
entropy T*S EENTRO = 0.15103662
eigenvalues EBANDS = -5202.73073687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58474744 eV
energy without entropy = -846.73578406 energy(sigma->0) = -846.63509298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2424548E-02 (-0.8875434E-04)
number of electron 560.0000369 magnetization
augmentation part 41.6663546 magnetization
Broyden mixing:
rms(total) = 0.62621E-02 rms(broyden)= 0.62483E-02
rms(prec ) = 0.78417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
3.9057 2.5934 2.1037 1.0567 1.0567 1.0887 1.0887 1.0626 0.7025 0.7025
0.6499 0.2456 0.4286 0.4286 0.4868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78159.98647005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81380057
PAW double counting = 82484.08355628 -82087.49151902
entropy T*S EENTRO = 0.15120053
eigenvalues EBANDS = -5197.81632459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58717199 eV
energy without entropy = -846.73837252 energy(sigma->0) = -846.63757217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1485065E-02 (-0.4796492E-04)
number of electron 560.0000369 magnetization
augmentation part 41.6658040 magnetization
Broyden mixing:
rms(total) = 0.47089E-02 rms(broyden)= 0.46806E-02
rms(prec ) = 0.60399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
4.2227 2.6176 2.1335 1.2233 1.2233 1.0684 1.0684 1.0776 0.8178 0.8178
0.6652 0.6652 0.4282 0.4282 0.5221 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78162.36269421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81918337
PAW double counting = 82502.93104032 -82106.34230285
entropy T*S EENTRO = 0.15122181
eigenvalues EBANDS = -5195.44368979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58865706 eV
energy without entropy = -846.73987887 energy(sigma->0) = -846.63906433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1587626E-02 (-0.2597010E-04)
number of electron 560.0000369 magnetization
augmentation part 41.6653446 magnetization
Broyden mixing:
rms(total) = 0.24148E-02 rms(broyden)= 0.24019E-02
rms(prec ) = 0.33140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
5.4323 2.6655 2.3077 1.6754 1.0776 1.0776 1.0212 1.0212 0.8177 0.8177
0.8278 0.8278 0.2456 0.4283 0.4283 0.6200 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78164.74608827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82468483
PAW double counting = 82512.80300643 -82116.21732330
entropy T*S EENTRO = 0.15158820
eigenvalues EBANDS = -5193.06469687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59024468 eV
energy without entropy = -846.74183289 energy(sigma->0) = -846.64077408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.1139470E-02 (-0.9342812E-05)
number of electron 560.0000369 magnetization
augmentation part 41.6652714 magnetization
Broyden mixing:
rms(total) = 0.20529E-02 rms(broyden)= 0.20500E-02
rms(prec ) = 0.25051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
6.0968 2.7595 2.5493 1.4387 1.3054 1.3054 1.0220 1.0220 1.0866 0.7705
0.7705 0.8277 0.6553 0.6553 0.2456 0.4282 0.4282 0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78166.69483801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82673861
PAW double counting = 82519.07173273 -82122.48745776
entropy T*S EENTRO = 0.15147361
eigenvalues EBANDS = -5191.11761763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59138415 eV
energy without entropy = -846.74285776 energy(sigma->0) = -846.64187535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.4395942E-03 (-0.5004069E-05)
number of electron 560.0000369 magnetization
augmentation part 41.6654211 magnetization
Broyden mixing:
rms(total) = 0.14681E-02 rms(broyden)= 0.14563E-02
rms(prec ) = 0.18520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
6.7289 2.8751 2.5323 1.6441 1.3609 1.3609 1.0499 1.0499 1.0859 0.9193
0.9193 0.7711 0.7711 0.6585 0.6585 0.2456 0.4282 0.4282 0.5110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78167.23739100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82506518
PAW double counting = 82522.14784877 -82125.56426290
entropy T*S EENTRO = 0.15140774
eigenvalues EBANDS = -5190.57307583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59182375 eV
energy without entropy = -846.74323149 energy(sigma->0) = -846.64229299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2620646E-03 (-0.1856534E-05)
number of electron 560.0000369 magnetization
augmentation part 41.6654279 magnetization
Broyden mixing:
rms(total) = 0.69614E-03 rms(broyden)= 0.69326E-03
rms(prec ) = 0.86781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
7.3348 2.9451 2.4632 2.4632 1.2705 1.2705 1.0292 1.0292 1.0947 1.0947
0.7693 0.7693 0.8950 0.8950 0.6798 0.6798 0.2456 0.4282 0.4282 0.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78167.49616515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82440930
PAW double counting = 82519.70538030 -82123.12173829
entropy T*S EENTRO = 0.15139349
eigenvalues EBANDS = -5190.31394976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59208581 eV
energy without entropy = -846.74347930 energy(sigma->0) = -846.64255031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1274603E-03 (-0.7637961E-06)
number of electron 560.0000369 magnetization
augmentation part 41.6654398 magnetization
Broyden mixing:
rms(total) = 0.46667E-03 rms(broyden)= 0.46439E-03
rms(prec ) = 0.55745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
7.6992 3.3031 2.5039 2.3191 1.6255 1.2142 1.2142 1.0287 1.0287 1.0991
1.0991 1.0108 0.7680 0.7680 0.7829 0.6766 0.6766 0.2456 0.4282 0.4282
0.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78167.57584863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82412388
PAW double counting = 82517.70840540 -82121.12449966
entropy T*S EENTRO = 0.15130247
eigenvalues EBANDS = -5190.23428102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59221327 eV
energy without entropy = -846.74351574 energy(sigma->0) = -846.64264743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6656126E-04 (-0.5642759E-06)
number of electron 560.0000369 magnetization
augmentation part 41.6654391 magnetization
Broyden mixing:
rms(total) = 0.25495E-03 rms(broyden)= 0.25395E-03
rms(prec ) = 0.30521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
7.7908 3.7915 2.5851 2.3037 2.3037 1.3065 1.3065 1.0276 1.0276 1.0554
1.0554 0.7643 0.7643 0.9140 0.9140 0.8000 0.6756 0.6756 0.2456 0.4282
0.4282 0.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78167.58735730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82396320
PAW double counting = 82517.89539828 -82121.31143467
entropy T*S EENTRO = 0.15124586
eigenvalues EBANDS = -5190.22267951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59227983 eV
energy without entropy = -846.74352569 energy(sigma->0) = -846.64269512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2475912E-04 (-0.3677814E-06)
number of electron 560.0000369 magnetization
augmentation part 41.6654461 magnetization
Broyden mixing:
rms(total) = 0.23270E-03 rms(broyden)= 0.23169E-03
rms(prec ) = 0.29154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
7.7745 3.9841 2.5037 2.4063 2.4063 1.2988 1.2988 1.0533 1.0533 1.0516
1.0516 0.9057 0.9057 0.7683 0.7683 0.7759 0.7759 0.6786 0.6786 0.2456
0.4282 0.4282 0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78167.57173965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82400078
PAW double counting = 82517.86907915 -82121.28501224
entropy T*S EENTRO = 0.15120868
eigenvalues EBANDS = -5190.23842561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59230459 eV
energy without entropy = -846.74351327 energy(sigma->0) = -846.64270748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4034904E-05 (-0.1262532E-06)
number of electron 560.0000369 magnetization
augmentation part 41.6654461 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.94141331
-Hartree energ DENC = -78167.57314022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82409483
PAW double counting = 82517.48605593 -82120.90194761
entropy T*S EENTRO = 0.15120851
eigenvalues EBANDS = -5190.23716437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59230863 eV
energy without entropy = -846.74351714 energy(sigma->0) = -846.64271146
--------------------------------------------------------------------------------------------------------
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 -90.0951 2 -90.1113 3 -90.1456 4 -89.9240 5 -89.9654
6 -90.1078 7 -90.2682 8 -90.0472 9 -90.0657 10 -89.6197
11 -89.9234 12 -90.2195 13 -90.1053 14 -90.0039 15 -90.2156
16 -90.0733 17 -90.9457 18 -89.9278 19 -90.1795 20 -90.0778
21 -90.2398 22 -90.0097 23 -90.0007 24 -90.5205 25 -89.9287
26 -90.3298 27 -90.0889 28 -91.0662 29 -90.6341 30 -90.3917
31 -90.1487 32 -75.4782 33 -76.0854 34 -75.9872 35 -76.0296
36 -76.4724 37 -75.9475 38 -75.9816 39 -75.6477 40 -75.9899
41 -76.1210 42 -76.0110 43 -75.7435 44 -75.9727 45 -76.2499
46 -75.9490 47 -76.4738 48 -75.4609 49 -75.9347 50 -75.9412
51 -75.8168 52 -76.4590 53 -76.0627 54 -75.9986 55 -76.1180
56 -75.9972 57 -76.0820 58 -76.0070 59 -76.1569 60 -75.9414
61 -75.9144 62 -76.3277 63 -75.4673 64 -76.2535 65 -75.9505
66 -76.6968 67 -76.5055 68 -76.1968 69 -75.9526 70 -76.3692
71 -76.0108 72 -76.1862 73 -76.0039 74 -76.3291 75 -76.0123
76 -76.4976 77 -76.0617 78 -76.1964 79 -75.4655 80 -75.8713
81 -75.9320 82 -76.3757 83 -76.5103 84 -75.9848 85 -75.9811
86 -76.7059 87 -76.0206 88 -76.3192 89 -76.0165 90 -76.2302
91 -75.9491 92 -76.0048 93 -75.9600 94 -75.7798 95 -76.2415
96 -76.1943 97 -76.1367 98 -76.1304 99 -75.7390 100 -75.7742
101 -75.9644 102 -38.9579 103 -40.7031 104 -38.9711 105 -40.6819
106 -38.9403 107 -40.7305 108 -38.9586 109 -40.7365 110 -40.1944
111 -40.2251 112 -40.4013 113 -39.9945 114 -39.7625 115 -40.1098
116 -40.3322 117 -40.0245
E-fermi : -2.3085 XC(G=0): -6.1314 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1898 2.00000
2 -21.6809 2.00000
3 -21.6172 2.00000
4 -21.5229 2.00000
5 -21.4903 2.00000
6 -21.3730 2.00000
7 -21.3695 2.00000
8 -21.3492 2.00000
9 -21.3182 2.00000
10 -21.2766 2.00000
11 -21.2688 2.00000
12 -21.2520 2.00000
13 -21.1713 2.00000
14 -21.1120 2.00000
15 -21.0040 2.00000
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27 -20.4387 2.00000
28 -20.4017 2.00000
29 -20.3358 2.00000
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32 -20.2778 2.00000
33 -20.2383 2.00000
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36 -20.1196 2.00000
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55 -19.6692 2.00000
56 -19.6657 2.00000
57 -19.6547 2.00000
58 -19.6466 2.00000
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60 -19.6383 2.00000
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91 -9.5592 2.00000
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100 -8.5687 2.00000
101 -8.5386 2.00000
102 -8.5012 2.00000
103 -8.4056 2.00000
104 -8.3393 2.00000
105 -8.2892 2.00000
106 -8.2251 2.00000
107 -8.1599 2.00000
108 -8.1094 2.00000
109 -8.0280 2.00000
110 -8.0201 2.00000
111 -8.0057 2.00000
112 -7.9902 2.00000
113 -7.8978 2.00000
114 -7.8819 2.00000
115 -7.8695 2.00000
116 -7.8279 2.00000
117 -7.8173 2.00000
118 -7.8016 2.00000
119 -7.7443 2.00000
120 -7.7165 2.00000
121 -7.6912 2.00000
122 -7.6444 2.00000
123 -7.6400 2.00000
124 -7.6034 2.00000
125 -7.5541 2.00000
126 -7.5296 2.00000
127 -7.5078 2.00000
128 -7.4771 2.00000
129 -7.4566 2.00000
130 -7.4277 2.00000
131 -7.3987 2.00000
132 -7.3937 2.00000
133 -7.3417 2.00000
134 -7.3313 2.00000
135 -7.3298 2.00000
136 -7.2337 2.00000
137 -7.1885 2.00000
138 -7.1607 2.00000
139 -6.9557 2.00000
140 -6.8579 2.00000
141 -6.7101 2.00000
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143 -6.0530 2.00000
144 -5.8072 2.00000
145 -5.7419 2.00000
146 -5.6641 2.00000
147 -5.6543 2.00000
148 -5.5769 2.00000
149 -5.4935 2.00000
150 -5.4625 2.00000
151 -5.4168 2.00000
152 -5.4032 2.00000
153 -5.3814 2.00000
154 -5.3467 2.00000
155 -5.3320 2.00000
156 -5.2849 2.00000
157 -5.2684 2.00000
158 -5.2666 2.00000
159 -5.2418 2.00000
160 -5.2097 2.00000
161 -5.1837 2.00000
162 -5.1482 2.00000
163 -5.1338 2.00000
164 -5.1231 2.00000
165 -5.1066 2.00000
166 -5.0822 2.00000
167 -5.0281 2.00000
168 -4.9912 2.00000
169 -4.9573 2.00000
170 -4.9277 2.00000
171 -4.9041 2.00000
172 -4.8840 2.00000
173 -4.8776 2.00000
174 -4.8334 2.00000
175 -4.8236 2.00000
176 -4.8054 2.00000
177 -4.7799 2.00000
178 -4.7540 2.00000
179 -4.7072 2.00000
180 -4.6949 2.00000
181 -4.6662 2.00000
182 -4.6408 2.00000
183 -4.6341 2.00000
184 -4.6160 2.00000
185 -4.5804 2.00000
186 -4.5590 2.00000
187 -4.5433 2.00000
188 -4.5351 2.00000
189 -4.5311 2.00000
190 -4.5123 2.00000
191 -4.4905 2.00000
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194 -4.4097 2.00000
195 -4.3970 2.00000
196 -4.3907 2.00000
197 -4.3418 2.00000
198 -4.3327 2.00000
199 -4.3251 2.00000
200 -4.2734 2.00000
201 -4.2428 2.00000
202 -4.2014 2.00000
203 -4.1776 2.00000
204 -4.1559 2.00000
205 -4.1408 2.00000
206 -4.1237 2.00000
207 -4.1083 2.00000
208 -4.0756 2.00000
209 -4.0592 2.00000
210 -4.0400 2.00000
211 -4.0303 2.00000
212 -4.0118 2.00000
213 -3.9711 2.00000
214 -3.9030 2.00000
215 -3.8787 2.00000
216 -3.8621 2.00000
217 -3.8367 2.00000
218 -3.8072 2.00000
219 -3.7783 2.00000
220 -3.7702 2.00000
221 -3.7602 2.00000
222 -3.7258 2.00000
223 -3.7039 2.00000
224 -3.6835 2.00000
225 -3.6565 2.00000
226 -3.6216 2.00000
227 -3.6096 2.00000
228 -3.5879 2.00000
229 -3.5780 2.00000
230 -3.5704 2.00000
231 -3.5585 2.00000
232 -3.5481 2.00000
233 -3.5356 2.00000
234 -3.4782 2.00000
235 -3.4713 2.00000
236 -3.4219 2.00000
237 -3.4077 2.00000
238 -3.4017 2.00000
239 -3.3763 2.00000
240 -3.3659 2.00000
241 -3.3577 2.00000
242 -3.3109 2.00000
243 -3.2956 2.00000
244 -3.2738 2.00000
245 -3.2443 2.00000
246 -3.2088 2.00000
247 -3.1853 2.00000
248 -3.1644 2.00000
249 -3.1533 2.00000
250 -3.1483 2.00000
251 -3.1211 2.00000
252 -3.1015 2.00000
253 -3.0804 2.00000
254 -3.0478 2.00000
255 -3.0211 2.00001
256 -3.0019 2.00001
257 -2.9941 2.00001
258 -2.9626 2.00004
259 -2.9596 2.00004
260 -2.9395 2.00008
261 -2.9303 2.00010
262 -2.8983 2.00025
263 -2.8822 2.00038
264 -2.8572 2.00073
265 -2.8488 2.00090
266 -2.7998 2.00280
267 -2.7533 2.00726
268 -2.7360 2.01000
269 -2.6936 2.02019
270 -2.6633 2.03088
271 -2.6579 2.03308
272 -2.6023 2.05798
273 -2.5535 2.07092
274 -2.5463 2.07051
275 -2.5068 2.04846
276 -2.4923 2.02909
277 -2.4595 1.95532
278 -2.4340 1.86398
279 -2.4065 1.72941
280 -2.3983 1.68201
281 2.7050 -0.00000
282 3.1083 0.00000
283 3.6553 0.00000
284 4.0527 0.00000
285 4.3634 0.00000
286 4.3815 0.00000
287 4.4730 0.00000
288 4.5808 0.00000
289 4.6698 0.00000
290 4.8608 0.00000
291 4.9958 0.00000
292 5.0769 0.00000
293 5.1035 0.00000
294 5.2558 0.00000
295 5.2957 0.00000
296 5.3484 0.00000
297 5.3952 0.00000
298 5.4529 0.00000
299 5.5163 0.00000
300 5.5571 0.00000
301 5.5801 0.00000
302 5.7417 0.00000
303 5.7883 0.00000
304 5.8289 0.00000
305 5.8927 0.00000
306 5.9593 0.00000
307 6.0319 0.00000
308 6.1295 0.00000
309 6.1526 0.00000
310 6.2356 0.00000
311 6.2430 0.00000
312 6.2768 0.00000
313 6.3323 0.00000
314 6.3809 0.00000
315 6.4296 0.00000
316 6.4386 0.00000
317 6.4735 0.00000
318 6.4989 0.00000
319 6.5472 0.00000
320 6.5706 0.00000
321 6.6166 0.00000
322 6.6263 0.00000
323 6.6411 0.00000
324 6.7087 0.00000
325 6.7288 0.00000
326 6.7822 0.00000
327 6.7952 0.00000
328 6.8231 0.00000
329 6.8573 0.00000
330 6.8947 0.00000
331 6.9202 0.00000
332 6.9459 0.00000
333 6.9587 0.00000
334 7.0064 0.00000
335 7.0231 0.00000
336 7.0741 0.00000
337 7.1052 0.00000
338 7.1225 0.00000
339 7.1367 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1705 2.00000
2 -21.7148 2.00000
3 -21.5850 2.00000
4 -21.5282 2.00000
5 -21.4589 2.00000
6 -21.4405 2.00000
7 -21.4024 2.00000
8 -21.3381 2.00000
9 -21.2715 2.00000
10 -21.2603 2.00000
11 -21.2351 2.00000
12 -21.1892 2.00000
13 -21.1524 2.00000
14 -21.1379 2.00000
15 -21.1225 2.00000
16 -21.0794 2.00000
17 -21.0232 2.00000
18 -20.9728 2.00000
19 -20.7891 2.00000
20 -20.7740 2.00000
21 -20.7407 2.00000
22 -20.7131 2.00000
23 -20.6575 2.00000
24 -20.6198 2.00000
25 -20.4944 2.00000
26 -20.4784 2.00000
27 -20.4466 2.00000
28 -20.4257 2.00000
29 -20.4091 2.00000
30 -20.3679 2.00000
31 -20.2673 2.00000
32 -20.2366 2.00000
33 -20.1785 2.00000
34 -20.1777 2.00000
35 -20.1546 2.00000
36 -20.1458 2.00000
37 -20.1172 2.00000
38 -20.0582 2.00000
39 -20.0245 2.00000
40 -20.0096 2.00000
41 -19.9684 2.00000
42 -19.9328 2.00000
43 -19.9078 2.00000
44 -19.8846 2.00000
45 -19.8659 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 57549.81481 57692.85909-69086.92160 27.33446 287.69335 -219.05787
Hartree 67683.71256 67422.40746-56938.61137 35.76772 280.95115 -104.49860
E(xc) -2611.27393 -2609.18031 -2610.95500 0.89266 -0.08212 -0.50417
Local ************************118133.32044 -38.12060 -570.36244 283.64149
n-local -802.12384 -794.26236 -778.18388 -8.82512 -1.15304 -2.16580
augment 337.18999 330.67340 328.81454 -0.48651 0.27198 2.70771
Kinetic 10563.81434 10459.19960 10427.57275 -9.82501 2.95124 41.04332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2970835 -25.1456040 -41.3669264 6.7376144 0.2701127 1.1660875
in kB -11.0175964 -18.1109110 -29.7941828 4.8527104 0.1945464 0.8398648
external PRESSURE = -19.6408967 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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-.125E+02 0.113E+03 -.338E+03 0.223E+01 -.128E+03 0.319E+03 0.103E+02 0.151E+02 0.190E+02 -.213E-03 0.829E-04 -.506E-05
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.284E-03 -.533E-03 0.320E-03
-.774E+02 -.455E+02 0.116E+03 0.955E+02 0.569E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.575E-03 0.162E-06 0.885E-03
-.327E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.113E-03 0.477E-04 0.205E-02
-.636E+02 -.106E+03 -.482E+03 0.718E+02 0.130E+03 0.476E+03 -.827E+01 -.243E+02 0.537E+01 -.168E-03 -.465E-03 -.471E-04
-.802E-01 0.700E+02 0.696E+03 0.500E+00 -.868E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.683E-03 -.541E-03 0.119E-02
0.821E+01 0.614E+02 -.124E+03 -.124E+02 -.770E+02 0.110E+03 0.531E+01 0.154E+02 0.122E+02 -.155E-03 0.279E-04 0.661E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.152E-03 -.917E-04 0.208E-02
-.235E+01 -.147E+03 -.322E+03 -.481E+01 0.168E+03 0.336E+03 0.715E+01 -.211E+02 -.140E+02 -.133E-03 -.216E-03 0.307E-04
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.965E-03 0.141E-04 0.150E-02
0.223E+02 0.222E+03 -.892E+03 -.286E+02 -.246E+03 0.907E+03 0.628E+01 0.239E+02 -.148E+02 -.344E-04 0.380E-03 -.586E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 -.167E-03 0.353E-04 0.139E-02
0.811E+02 0.120E+03 -.992E+03 -.936E+02 -.123E+03 0.102E+04 0.126E+02 0.281E+01 -.289E+02 0.633E-04 0.330E-03 -.738E-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 -.312E-03 -.832E-04 0.866E-03
0.445E+02 -.573E+02 -.112E+03 -.557E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.120E-03 -.997E-04 0.382E-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 -.846E-04 0.111E-03 0.196E-02
0.107E+02 0.328E+01 -.491E+03 -.120E+02 -.178E+02 0.481E+03 0.132E+01 0.146E+02 0.106E+02 -.355E-03 -.449E-04 -.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 0.237E-03 0.644E-03 0.528E-03
-.605E+02 -.363E+02 0.810E+02 0.756E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.583E-03 0.130E-03 0.757E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.113E-03 -.226E-04 0.154E-02
-.108E+03 0.609E+02 -.643E+03 0.126E+03 -.688E+02 0.651E+03 -.186E+02 0.785E+01 -.760E+01 -.327E-03 0.385E-03 -.235E-03
0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.703E-03 0.242E-03 0.968E-03
0.480E+02 0.639E+02 -.180E+03 -.620E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.393E-03 0.109E-03 0.335E-03
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.224E-04 0.264E-03 0.176E-02
0.278E+02 0.170E+02 -.389E+03 -.380E+02 -.104E+02 0.401E+03 0.102E+02 -.664E+01 -.122E+02 -.267E-03 0.228E-03 0.632E-05
-.359E+02 0.230E+02 0.127E+03 0.456E+02 -.304E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.692E-03 -.836E-04 0.150E-02
0.882E+02 -.113E+03 -.652E+03 -.108E+03 0.113E+03 0.632E+03 0.194E+02 -.194E+00 0.196E+02 0.223E-03 -.360E-03 -.992E-04
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.308E-03 0.105E-03 0.144E-02
0.220E+02 -.123E+03 -.863E+03 0.562E+01 0.102E+03 0.863E+03 -.277E+02 0.214E+02 -.575E+00 -.252E-03 -.779E-04 -.454E-03
0.854E+02 0.912E+02 -.919E+03 -.944E+02 -.949E+02 0.933E+03 0.903E+01 0.372E+01 -.141E+02 0.190E-03 -.768E-04 -.253E-03
0.144E+02 -.235E+02 -.508E+03 -.352E+02 0.501E+02 0.501E+03 0.207E+02 -.266E+02 0.690E+01 0.850E-04 -.367E-03 -.272E-03
-.779E+02 -.169E+03 -.945E+03 0.106E+03 0.163E+03 0.971E+03 -.285E+02 0.599E+01 -.256E+02 -.271E-03 -.241E-03 -.766E-03
-.119E+03 0.605E+01 -.920E+03 0.142E+03 0.248E+02 0.930E+03 -.229E+02 -.308E+02 -.103E+02 -.146E-03 -.192E-03 -.748E-04
0.725E+02 -.145E+03 -.680E+03 -.842E+02 0.168E+03 0.654E+03 0.118E+02 -.221E+02 0.269E+02 0.426E-03 -.623E-03 0.401E-04
-.110E+03 0.108E+03 -.920E+03 0.107E+03 -.145E+03 0.932E+03 0.290E+01 0.368E+02 -.114E+02 0.833E-04 -.210E-03 -.710E-03
0.152E+03 -.136E+03 -.845E+03 -.182E+03 0.157E+03 0.828E+03 0.304E+02 -.208E+02 0.170E+02 -.325E-04 -.752E-03 -.819E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.202E-05 -.190E-03 -.243E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.533E-04 -.153E-03 -.526E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.810E-04 0.138E-03 0.781E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.988E-04 0.109E-03 0.308E-05
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.544E-04 0.252E-03 0.901E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.102E-03 -.152E-03 -.100E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.123E-03 0.476E-03 0.195E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.857E-04 0.101E-03 -.538E-04
-.274E+02 0.400E+02 -.282E+02 0.327E+02 -.433E+02 0.236E+02 -.527E+01 0.337E+01 0.465E+01 -.209E-04 -.387E-05 -.342E-04
0.451E+02 0.543E+02 -.941E+02 -.509E+02 -.589E+02 0.906E+02 0.574E+01 0.463E+01 0.342E+01 0.532E-04 0.129E-03 -.413E-04
0.497E+02 -.741E+02 -.146E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.473E+00 0.330E-04 -.493E-04 -.107E-03
-.258E+02 0.745E+02 -.160E+03 0.280E+02 -.823E+02 0.160E+03 -.220E+01 0.781E+01 -.313E+00 -.565E-05 -.152E-05 -.358E-04
0.231E+02 -.619E+01 -.193E+03 -.275E+02 0.377E+01 0.200E+03 0.432E+01 0.244E+01 -.636E+01 -.115E-04 -.110E-03 0.158E-04
-.757E+02 -.540E+02 -.162E+03 0.818E+02 0.595E+02 0.164E+03 -.609E+01 -.552E+01 -.128E+01 -.174E-04 -.126E-03 -.124E-03
-.666E+01 -.398E+01 -.196E+03 0.891E+01 0.307E+01 0.205E+03 -.216E+01 0.866E+00 -.808E+01 -.310E-04 -.104E-03 -.286E-03
0.351E+02 -.764E+02 -.203E+03 -.372E+02 0.814E+02 0.209E+03 0.211E+01 -.514E+01 -.621E+01 -.265E-04 -.155E-04 -.208E-04
-----------------------------------------------------------------------------------------------
-.920E+02 -.852E+02 0.477E+02 0.469E-12 -.313E-12 0.117E-11 0.919E+02 0.852E+02 -.477E+02 0.177E-02 -.272E-02 0.561E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036853 0.023208 0.028632
3.58065 1.22216 7.20237 -0.056062 -0.052654 0.028642
2.96027 0.87636 14.27945 -0.005372 -0.000285 0.000221
0.91763 3.88766 3.51309 -0.024567 -0.007826 0.093192
0.84938 3.73618 10.84339 -0.217002 0.289600 -0.635526
3.36384 3.62790 5.36278 0.018899 0.007546 0.076760
3.31796 3.42016 12.58589 0.032754 0.059803 0.010431
1.19462 6.16473 8.95528 -0.034971 -0.145041 0.110771
3.63807 6.09720 7.19090 0.027139 0.019555 0.110853
3.07995 5.83426 14.38085 -0.035855 0.023712 -0.120105
1.04515 8.74535 3.44062 0.021898 -0.006658 0.100468
0.79931 8.55019 10.86674 0.197202 -0.041810 -0.057751
3.44327 8.50887 5.35962 -0.006316 -0.042414 0.108566
3.30222 8.20613 12.61749 0.031449 -0.058444 -0.012034
6.02722 1.70194 9.06670 0.054707 -0.089592 -0.215416
8.41137 0.97806 7.22696 0.064696 0.003750 0.013541
7.90661 1.19947 14.45750 0.021209 0.016594 0.013388
5.75312 3.60997 3.48643 0.011809 0.015666 0.093137
5.78579 4.15253 10.80634 -0.185527 0.879590 -0.301034
8.19149 3.40094 5.38287 0.023947 0.005041 0.093339
8.10306 3.44937 12.56203 0.004554 0.040139 0.029660
6.09912 6.62892 9.02959 -0.066175 -0.057910 0.130913
8.47371 5.90592 7.15372 -0.010622 0.034555 0.089008
7.93921 6.41572 15.31158 -0.017341 0.017897 0.014597
5.82431 8.48726 3.46446 -0.003263 0.014237 0.093653
5.68854 9.02657 10.85883 0.360140 -0.656554 0.550470
8.28989 8.29991 5.31138 0.006470 -0.008429 0.134661
8.12805 8.34660 12.77719 0.006935 0.019810 0.009783
9.39387 3.79477 15.24170 0.006830 0.027342 -0.020820
5.29329 2.13350 15.30965 0.007156 0.012128 0.017310
6.09190 4.71688 16.91854 0.100591 -0.051679 0.030166
0.63546 0.18203 2.42785 -0.013601 -0.007509 -0.033445
0.73207 0.31376 10.27931 -0.123190 0.021516 -0.106095
2.87554 2.37976 6.29488 -0.006743 0.043891 -0.024568
2.98624 1.84388 12.95489 -0.004222 -0.015549 -0.006586
1.44258 2.65182 2.52740 0.006898 0.005345 -0.043736
1.45982 2.72874 9.72879 -0.024182 -0.077332 -0.037392
4.01271 4.80434 6.28263 0.006700 -0.111867 -0.062150
3.43963 4.31450 13.94724 -0.009771 -0.014324 0.010781
4.47080 3.04400 4.31939 0.060007 -0.023058 -0.055279
4.30768 3.68722 11.26732 -0.519587 -0.669900 1.360664
2.10813 4.27747 4.56105 -0.072613 0.018623 -0.059423
1.86427 3.95762 12.05557 0.001184 -0.008040 0.006289
2.54297 0.71836 8.35384 0.041477 -0.000171 -0.027601
1.46588 0.73455 14.92033 -0.009000 -0.009331 -0.006823
0.07447 1.44374 7.88135 -0.019488 0.028341 -0.043840
8.72918 2.26420 15.41346 -0.028973 -0.011899 -0.006366
0.43282 5.10407 2.57692 0.003203 -0.001465 -0.021294
0.62879 5.16990 10.11027 -0.215546 0.099854 -0.315190
2.94232 7.26556 6.29074 -0.023964 0.084727 -0.070833
3.62573 6.70731 13.10729 -0.043722 -0.004282 0.030655
1.55355 7.46494 2.50534 0.000605 -0.013782 -0.035642
1.34154 7.61766 9.66182 -0.027349 0.084650 0.061936
4.04763 9.70253 6.29233 0.016948 -0.064457 -0.047215
3.62559 9.19975 13.86576 0.000408 -0.001200 0.024625
4.58206 7.92083 4.35471 0.066473 0.007080 -0.047692
4.22387 8.51366 11.33720 0.427478 0.306115 -0.547596
2.21342 9.14452 4.50882 -0.072149 0.020227 -0.060116
1.75558 8.46621 12.18142 -0.026913 0.037752 -0.008180
2.63791 5.65983 8.40368 0.020054 0.019634 -0.054854
0.21787 6.29261 7.66720 0.004972 0.044367 -0.053356
9.08868 5.31934 15.86872 0.024056 0.004619 -0.001357
5.37499 9.65934 2.45523 0.032502 -0.019935 -0.030372
5.54627 0.81586 10.35004 0.084436 -0.043832 0.237233
7.90330 1.93310 6.01566 -0.023090 0.066497 -0.034019
7.60569 1.95735 13.02885 -0.009804 -0.005828 0.011364
6.27660 2.34148 2.54339 -0.003154 -0.009232 -0.037022
6.35765 3.19769 9.61702 0.058118 -0.048635 0.192912
8.50401 4.36893 6.64983 -0.002560 -0.109974 -0.089568
8.91009 4.19658 13.73532 -0.014898 -0.001819 0.004356
9.43985 3.24281 4.36181 0.097064 -0.017796 -0.078052
9.16057 3.21527 11.41894 1.132378 -0.294232 -1.768783
6.91752 3.98328 4.56456 -0.073304 0.020818 -0.056084
6.81783 4.26327 12.05948 -0.006599 -0.001720 -0.007947
7.33201 0.98390 8.43668 -0.097766 0.030977 0.059160
6.49992 0.97119 15.28364 -0.005977 -0.019521 -0.008290
4.89063 1.84584 7.92346 0.035412 0.015991 0.047364
3.83722 1.44850 15.54263 -0.012489 0.007389 0.000630
5.33828 4.79881 2.48351 0.016649 0.009941 -0.050107
5.66636 5.67604 10.26968 -0.179607 0.021607 -0.318856
7.98832 6.81285 5.89714 -0.018678 0.074471 -0.069202
8.01089 7.01156 13.75813 0.018763 0.015248 -0.035532
6.31671 7.20436 2.52549 0.008131 -0.000460 -0.032056
6.25662 8.12866 9.63391 -0.011259 0.112960 -0.057225
8.60621 9.23844 6.60336 0.006008 -0.078868 -0.065770
8.60597 9.53968 13.91508 0.021125 -0.003677 -0.009194
9.53717 8.16664 4.29089 0.095444 -0.003839 -0.076147
9.06503 8.10797 11.39279 -0.921067 0.201832 1.949462
7.01990 8.89665 4.49628 -0.082933 0.053006 -0.079499
6.69463 8.85671 12.17194 -0.024337 0.006823 -0.023034
7.50172 6.09504 8.43550 0.007269 -0.018553 -0.033927
6.55131 5.58700 15.58409 -0.040654 -0.020871 0.096644
5.00684 6.67406 7.83667 -0.035066 0.013669 -0.086758
3.89116 6.02737 15.77208 -0.022679 0.161482 0.206880
5.47590 3.28585 16.41813 0.005753 0.059880 0.031889
5.29613 2.71183 13.76502 -0.019532 0.003148 0.009022
8.12199 7.64027 16.39030 0.011474 -0.003976 0.012221
1.17835 3.56769 15.73586 0.005141 0.019146 0.002275
1.53108 6.33875 14.55524 0.022501 -0.006270 -0.013224
7.39511 4.23635 17.82465 -0.019537 -0.004181 -0.022626
5.10647 5.55347 17.95137 0.007701 -0.041190 -0.265342
0.94317 1.12583 2.52410 -0.000704 -0.004982 0.006055
1.88421 2.93589 1.71068 0.006920 -0.012328 0.020135
0.87289 5.99837 2.57787 -0.000363 -0.008019 0.011499
1.98471 7.71363 1.67129 0.001214 -0.009732 0.034920
5.71013 0.85173 2.54231 0.001198 -0.014484 -0.011736
6.65283 2.60701 1.68821 0.002068 -0.006646 0.025676
5.71277 5.72099 2.54868 0.005481 -0.006922 0.008905
6.70632 7.45709 1.67235 0.008014 -0.012079 0.031458
5.97336 2.27223 13.20305 0.003241 0.017944 -0.000666
0.78924 0.17758 14.48612 -0.008789 0.004509 0.001421
7.51288 8.39350 16.30771 0.018961 0.013185 0.014549
1.42256 2.61863 15.75974 0.012057 -0.005038 0.000793
1.02844 6.02708 15.33485 -0.025208 0.010013 -0.017237
8.08761 4.90256 17.96288 0.060622 0.001267 0.003041
5.37809 5.43697 18.87255 0.086833 -0.046834 0.199202
3.61939 6.64026 16.47533 0.049673 -0.143785 -0.178593
-----------------------------------------------------------------------------------
total drift: -0.017725 -0.016389 0.027703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5923086254 eV
energy without entropy= -846.7435171392 energy(sigma->0) = -846.64271146
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.458 2.010
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.622 0.949 0.467 2.038
30 0.625 0.974 0.494 2.092
31 0.620 0.946 0.466 2.032
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.990 0.007 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
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 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 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 2.966 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.240 2.976 0.010 4.226
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 4.208
98 1.247 2.956 0.011 4.213
99 1.245 2.957 0.010 4.213
100 1.245 2.953 0.011 4.208
101 1.247 2.949 0.011 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.156 0.006 0.000 0.162
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1079.368
User time (sec): 869.846
System time (sec): 209.522
Elapsed time (sec): 1079.718
Maximum memory used (kb): 943584.
Average memory used (kb): N/A
Minor page faults: 335433
Major page faults: 0
Voluntary context switches: 25034