./iterations/neb0_image05_iter29_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 05:10:58
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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.593 0.618- 39 1.62 99 1.64 51 1.64 94 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.656 0.651- 92 1.62 97 1.64 82 1.66 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.220 0.651- 95 1.62 78 1.62 96 1.65 76 1.69
31 0.570 0.516 0.707- 95 1.65 92 1.66 100 1.70 94 1.81
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.439 0.596- 10 1.62 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.688 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.923 0.539 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 28 1.66 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.665 0.582 0.655- 24 1.62 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.419 0.598 0.678- 10 1.64 31 1.81
95 0.554 0.350 0.694- 30 1.62 31 1.65
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.172 0.646 0.628- 114 0.97 10 1.64
100 0.673 0.496 0.764- 115 0.98 31 1.70
101 0.443 0.622 0.773- 116 0.95 117 1.05
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.769 0.528 0.766- 100 0.98
116 0.499 0.616 0.807- 101 0.95
117 0.405 0.647 0.732- 101 1.05
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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.303104800 0.088033230 0.608917230
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.344341900 0.349014120 0.537345380
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.329636220 0.593135310 0.618338680
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343388960 0.838756050 0.539001880
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.812706050 0.121901660 0.616897050
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835962950 0.353191320 0.535962650
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813477110 0.655703320 0.651464920
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838911830 0.855826080 0.544816160
0.965067470 0.387509070 0.650720000
0.541866150 0.220483050 0.651003100
0.569565140 0.515842110 0.706718140
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302347140 0.187573010 0.552219870
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357773970 0.438968940 0.595764610
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196019790 0.406592820 0.513948300
0.264636230 0.071637870 0.356300840
0.150661160 0.071871290 0.637238320
0.011309780 0.146078830 0.336132900
0.896174490 0.230845410 0.658342120
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.378214100 0.687918300 0.563977600
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374722860 0.943880610 0.591369480
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184628240 0.864715850 0.519639990
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923326590 0.539306880 0.679005670
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784026620 0.200474000 0.555978010
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920169010 0.428871550 0.585938880
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703654370 0.436203310 0.514509850
0.756106810 0.098888730 0.359836870
0.666257200 0.100188160 0.651312880
0.505562790 0.187344010 0.337930610
0.394238990 0.148428780 0.662363000
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834104300 0.717801240 0.585977460
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886334350 0.978536070 0.593596970
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691011350 0.907223920 0.519263470
0.773522520 0.623413830 0.359786520
0.665168130 0.581559010 0.655045490
0.517488120 0.682834440 0.334225970
0.418517970 0.598144110 0.677987870
0.554372900 0.350188440 0.693612810
0.541552140 0.268939380 0.583424310
0.829220380 0.778822790 0.698666820
0.121267010 0.365814250 0.673015740
0.171900330 0.645852430 0.627658080
0.673193770 0.496292150 0.764436420
0.443025210 0.621969850 0.773314620
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.614704630 0.227786230 0.560104250
0.080869530 0.014465880 0.618965870
0.768554760 0.857340460 0.694930200
0.148605310 0.269167840 0.674578620
0.118159370 0.613849940 0.660135760
0.768523430 0.527623550 0.765999880
0.498708610 0.615523540 0.806509910
0.405489680 0.647123560 0.732418730
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30310480 0.08803323 0.60891723
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34434190 0.34901412 0.53734538
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32963622 0.59313531 0.61833868
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34338896 0.83875605 0.53900188
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81270605 0.12190166 0.61689705
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83596295 0.35319132 0.53596265
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81347711 0.65570332 0.65146492
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83891183 0.85582608 0.54481616
0.96506747 0.38750907 0.65072000
0.54186615 0.22048305 0.65100310
0.56956514 0.51584211 0.70671814
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30234714 0.18757301 0.55221987
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35777397 0.43896894 0.59576461
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19601979 0.40659282 0.51394830
0.26463623 0.07163787 0.35630084
0.15066116 0.07187129 0.63723832
0.01130978 0.14607883 0.33613290
0.89617449 0.23084541 0.65834212
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37821410 0.68791830 0.56397760
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37472286 0.94388061 0.59136948
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18462824 0.86471585 0.51963999
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92332659 0.53930688 0.67900567
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78402662 0.20047400 0.55597801
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92016901 0.42887155 0.58593888
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70365437 0.43620331 0.51450985
0.75610681 0.09888873 0.35983687
0.66625720 0.10018816 0.65131288
0.50556279 0.18734401 0.33793061
0.39423899 0.14842878 0.66236300
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83410430 0.71780124 0.58597746
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88633435 0.97853607 0.59359697
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69101135 0.90722392 0.51926347
0.77352252 0.62341383 0.35978652
0.66516813 0.58155901 0.65504549
0.51748812 0.68283444 0.33422597
0.41851797 0.59814411 0.67798787
0.55437290 0.35018844 0.69361281
0.54155214 0.26893938 0.58342431
0.82922038 0.77882279 0.69866682
0.12126701 0.36581425 0.67301574
0.17190033 0.64585243 0.62765808
0.67319377 0.49629215 0.76443642
0.44302521 0.62196985 0.77331462
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61470463 0.22778623 0.56010425
0.08086953 0.01446588 0.61896587
0.76855476 0.85734046 0.69493020
0.14860531 0.26916784 0.67457862
0.11815937 0.61384994 0.66013576
0.76852343 0.52762355 0.76599988
0.49870861 0.61552354 0.80650991
0.40548968 0.64712356 0.73241873
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95355016 0.85782396 14.26551801
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35537766 3.40090527 12.58875561
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.21208081 5.77970026 14.48624073
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34609191 8.17310735 12.62756356
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91926782 1.18784878 14.45246668
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14589049 3.44160924 12.55636146
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92678127 6.38938298 15.26231168
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17462532 8.33944319 12.76377866
9.40392625 3.77601238 15.24485993
5.28011716 2.14845739 15.25149231
5.55002499 5.02653059 16.55676643
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94616728 1.82777143 12.93723040
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48626405 4.27745382 13.95738264
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91007956 3.96197055 12.04061631
2.57870011 0.69806233 8.34730206
1.46809055 0.70033685 14.92901544
0.11020612 1.42343886 7.87481402
8.73261101 2.24943155 15.42342852
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.68543922 6.70329605 13.21268674
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65141946 9.19747471 13.85441494
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79907665 8.42606795 12.17395940
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99718976 5.25517882 15.90752755
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63980627 1.95348281 13.02527491
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96642129 4.17906162 13.72718858
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85663335 4.25050464 12.05377212
7.36774671 0.96360343 8.43014304
6.49222336 0.97626549 15.25874973
4.92636561 1.82553998 7.91693019
3.84159088 1.44633753 15.51762841
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12777921 6.99448498 13.72809242
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63672553 9.53516860 13.90659986
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73343572 8.84028019 12.16513841
7.53745096 6.07474385 8.42896346
6.48161111 5.66689709 15.34619613
5.04256984 6.65375729 7.83013907
4.07817303 5.82850761 15.88368286
5.40198694 3.41234822 16.24973896
5.27705735 2.62063138 13.66827804
8.08018873 7.58909849 16.36814269
1.18166455 3.56461111 15.76719739
1.67505182 6.29339275 14.70457265
6.55981552 4.83602952 17.90897183
4.31697941 6.06067325 18.11696746
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.98987862 2.21962192 13.12194314
0.78801858 0.14096016 14.50093433
7.48904352 8.35419979 16.28060235
1.44805769 2.62285757 15.80381204
1.15138271 5.98155025 15.46544934
7.48873823 5.14133271 17.94560007
4.85957628 5.99785834 18.89465609
3.95122120 6.30577905 17.15887163
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1345
Maximum index for augmentation-charges 1359 (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) : 0.4236257E+04 (-0.2385914E+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 = 46081.01119976
-Hartree energ DENC = -76193.54019474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01906453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01054916
eigenvalues EBANDS = -1924.30328747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.25724765 eV
energy without entropy = 4236.24669849 energy(sigma->0) = 4236.25373126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4661145E+04 (-0.4565613E+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 = 46081.01119976
-Hartree energ DENC = -76193.54019474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01906453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01293610
eigenvalues EBANDS = -6585.45037380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.88745174 eV
energy without entropy = -424.90038784 energy(sigma->0) = -424.89176378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162288E+03 (-0.5139261E+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 = 46081.01119976
-Hartree energ DENC = -76193.54019474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01906453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01342048
eigenvalues EBANDS = -7101.67966562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.11625919 eV
energy without entropy = -941.12967967 energy(sigma->0) = -941.12073268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242360E+02 (-0.1237601E+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 = 46081.01119976
-Hartree energ DENC = -76193.54019474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01906453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01347722
eigenvalues EBANDS = -7114.10331795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.53985478 eV
energy without entropy = -953.55333199 energy(sigma->0) = -953.54434718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4090796E+00 (-0.4085136E+00)
number of electron 560.0000024 magnetization
augmentation part 51.9197193 magnetization
Broyden mixing:
rms(total) = 0.81041E+01 rms(broyden)= 0.80985E+01
rms(prec ) = 0.84168E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -76193.54019474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01906453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01342443
eigenvalues EBANDS = -7114.51234475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.94893437 eV
energy without entropy = -953.96235879 energy(sigma->0) = -953.95340917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081288E+03 (-0.4706869E+02)
number of electron 560.0000026 magnetization
augmentation part 42.2659983 magnetization
Broyden mixing:
rms(total) = 0.37486E+01 rms(broyden)= 0.37463E+01
rms(prec ) = 0.37813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -77506.91351674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82235680
PAW double counting = 45778.52510111 -45381.91004337
entropy T*S EENTRO = 0.01164717
eigenvalues EBANDS = -5753.08401221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82009648 eV
energy without entropy = -845.83174365 energy(sigma->0) = -845.82397887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4255966E+00 (-0.1449927E+01)
number of electron 560.0000027 magnetization
augmentation part 41.5827965 magnetization
Broyden mixing:
rms(total) = 0.14547E+01 rms(broyden)= 0.14545E+01
rms(prec ) = 0.14831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.2736 1.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -77721.32964102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.79610275
PAW double counting = 65230.89560159 -64833.96542647
entropy T*S EENTRO = 0.01161805
eigenvalues EBANDS = -5549.53112553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.39449987 eV
energy without entropy = -845.40611792 energy(sigma->0) = -845.39837255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3392779E+00 (-0.9607560E-01)
number of electron 560.0000026 magnetization
augmentation part 41.7963842 magnetization
Broyden mixing:
rms(total) = 0.59745E+00 rms(broyden)= 0.59743E+00
rms(prec ) = 0.61530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0856 1.0856 2.5038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -77825.62346715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.67708704
PAW double counting = 75063.02475192 -74666.15380967
entropy T*S EENTRO = 0.01225879
eigenvalues EBANDS = -5448.72041369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05522200 eV
energy without entropy = -845.06748080 energy(sigma->0) = -845.05930827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6343643E-01 (-0.4272590E-01)
number of electron 560.0000026 magnetization
augmentation part 41.7201587 magnetization
Broyden mixing:
rms(total) = 0.85752E-01 rms(broyden)= 0.85706E-01
rms(prec ) = 0.98378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
2.5170 1.0343 1.0343 1.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -77960.82592123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59239705
PAW double counting = 82892.05101002 -82495.76682860
entropy T*S EENTRO = 0.01381942
eigenvalues EBANDS = -5318.78463299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.99178557 eV
energy without entropy = -845.00560499 energy(sigma->0) = -844.99639205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3670025E-02 (-0.6817455E-02)
number of electron 560.0000027 magnetization
augmentation part 41.6812101 magnetization
Broyden mixing:
rms(total) = 0.58064E-01 rms(broyden)= 0.58032E-01
rms(prec ) = 0.68954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
2.5549 1.6337 1.0210 1.0210 0.6907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -77987.75602765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11567422
PAW double counting = 82449.92526677 -82053.60151129
entropy T*S EENTRO = 0.01608760
eigenvalues EBANDS = -5292.41597595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.98811555 eV
energy without entropy = -845.00420314 energy(sigma->0) = -844.99347808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6799167E-02 (-0.7139453E-03)
number of electron 560.0000027 magnetization
augmentation part 41.6938576 magnetization
Broyden mixing:
rms(total) = 0.34949E-01 rms(broyden)= 0.34917E-01
rms(prec ) = 0.47514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
2.5331 1.9796 1.0049 1.0049 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78002.95430237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25151158
PAW double counting = 82247.94390510 -81851.53702259
entropy T*S EENTRO = 0.02058165
eigenvalues EBANDS = -5277.43436052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.98131638 eV
energy without entropy = -845.00189803 energy(sigma->0) = -844.98817693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4218
total energy-change (2. order) : 0.1159776E-01 (-0.1037540E-02)
number of electron 560.0000027 magnetization
augmentation part 41.6954964 magnetization
Broyden mixing:
rms(total) = 0.18364E-01 rms(broyden)= 0.18309E-01
rms(prec ) = 0.31313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.7780 2.5129 1.1032 1.1032 0.8350 0.9905 0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78022.78735465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37404333
PAW double counting = 82000.07055672 -81603.60971110
entropy T*S EENTRO = 0.03013723
eigenvalues EBANDS = -5257.77576090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.96971862 eV
energy without entropy = -844.99985585 energy(sigma->0) = -844.97976436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) :-0.4630938E-02 (-0.9639074E-03)
number of electron 560.0000024 magnetization
augmentation part 41.6966035 magnetization
Broyden mixing:
rms(total) = 0.81561E-01 rms(broyden)= 0.81117E-01
rms(prec ) = 0.91619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
2.5914 2.5914 1.0737 1.0737 0.9460 0.9460 0.4429 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78044.33541849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49190978
PAW double counting = 81855.65545940 -81459.14327622
entropy T*S EENTRO = 0.03610036
eigenvalues EBANDS = -5236.40749515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97434956 eV
energy without entropy = -845.01044992 energy(sigma->0) = -844.98638301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.8542477E-02 (-0.5706806E-03)
number of electron 560.0000025 magnetization
augmentation part 41.6958244 magnetization
Broyden mixing:
rms(total) = 0.37476E-01 rms(broyden)= 0.37351E-01
rms(prec ) = 0.43014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
2.6100 2.6100 1.0802 1.0802 0.9518 0.9518 0.4826 0.4247 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78041.20145283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48632643
PAW double counting = 81850.29547453 -81453.78888488
entropy T*S EENTRO = 0.03326288
eigenvalues EBANDS = -5239.51890396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.96580708 eV
energy without entropy = -844.99906996 energy(sigma->0) = -844.97689471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.5095435E-03 (-0.2783200E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6957455 magnetization
Broyden mixing:
rms(total) = 0.15304E-01 rms(broyden)= 0.15066E-01
rms(prec ) = 0.21379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
3.0155 2.5276 1.3070 1.0985 0.9743 0.9530 0.9530 0.6254 0.5247 0.5247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78043.76427667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49867778
PAW double counting = 81861.78194397 -81465.27173074
entropy T*S EENTRO = 0.03360151
eigenvalues EBANDS = -5236.97290323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.96631662 eV
energy without entropy = -844.99991814 energy(sigma->0) = -844.97751713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2100339E-02 (-0.1672593E-03)
number of electron 560.0000025 magnetization
augmentation part 41.6966248 magnetization
Broyden mixing:
rms(total) = 0.26122E-01 rms(broyden)= 0.26051E-01
rms(prec ) = 0.31550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
2.9756 2.5343 1.3196 1.0942 0.9614 0.9445 0.9445 0.6090 0.5450 0.5450
0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78056.10087521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53483577
PAW double counting = 81913.15296792 -81516.62686273
entropy T*S EENTRO = 0.04199498
eigenvalues EBANDS = -5224.69884844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.96841696 eV
energy without entropy = -845.01041194 energy(sigma->0) = -844.98241529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4366663E-03 (-0.1424339E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6970407 magnetization
Broyden mixing:
rms(total) = 0.17614E-01 rms(broyden)= 0.17590E-01
rms(prec ) = 0.23532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
2.9760 2.5343 1.3175 1.0955 0.9616 0.9465 0.9465 0.6008 0.5399 0.5399
0.3694 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78056.54096069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53533300
PAW double counting = 81923.86075882 -81527.33665568
entropy T*S EENTRO = 0.04464757
eigenvalues EBANDS = -5224.25947407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.96798030 eV
energy without entropy = -845.01262786 energy(sigma->0) = -844.98286282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1968471E-03 (-0.2473941E-04)
number of electron 560.0000026 magnetization
augmentation part 41.6973744 magnetization
Broyden mixing:
rms(total) = 0.14205E-01 rms(broyden)= 0.14193E-01
rms(prec ) = 0.19996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
3.0754 2.5234 0.9615 1.4427 1.1147 1.1147 1.0749 0.9740 0.7644 0.7644
0.4663 0.4663 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78056.64661663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53404856
PAW double counting = 81922.50173379 -81525.97693991
entropy T*S EENTRO = 0.04323863
eigenvalues EBANDS = -5224.15201234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.96817714 eV
energy without entropy = -845.01141577 energy(sigma->0) = -844.98259002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) :-0.2156041E-02 (-0.1017802E-03)
number of electron 560.0000027 magnetization
augmentation part 41.6982651 magnetization
Broyden mixing:
rms(total) = 0.22335E-01 rms(broyden)= 0.22181E-01
rms(prec ) = 0.26033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
3.5097 1.3354 2.4815 2.3547 1.0066 1.0066 1.0659 1.0659 0.8603 0.8045
0.4684 0.4684 0.4977 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78060.35122570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54235583
PAW double counting = 81936.66506514 -81540.13921834
entropy T*S EENTRO = 0.03634055
eigenvalues EBANDS = -5220.45202142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97033318 eV
energy without entropy = -845.00667373 energy(sigma->0) = -844.98244670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.3498247E-02 (-0.9751024E-04)
number of electron 560.0000026 magnetization
augmentation part 41.6974448 magnetization
Broyden mixing:
rms(total) = 0.13080E-01 rms(broyden)= 0.13000E-01
rms(prec ) = 0.14618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
3.5821 1.4768 2.5706 2.2884 1.0400 1.0400 1.0940 1.0940 1.0217 0.7571
0.6432 0.6432 0.4653 0.4653 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78069.47387235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56955387
PAW double counting = 81971.49486910 -81574.97574832
entropy T*S EENTRO = 0.03215117
eigenvalues EBANDS = -5211.34915567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97383143 eV
energy without entropy = -845.00598261 energy(sigma->0) = -844.98454849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) :-0.1552232E-02 (-0.1143746E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6961999 magnetization
Broyden mixing:
rms(total) = 0.11965E-01 rms(broyden)= 0.11952E-01
rms(prec ) = 0.13332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
3.5843 1.5324 2.5609 2.2015 1.0076 1.0076 1.0826 1.0826 1.0323 0.7412
0.7412 0.7484 0.4650 0.4650 0.4647 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78071.36408167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57842023
PAW double counting = 81960.05535552 -81563.54203401
entropy T*S EENTRO = 0.02856953
eigenvalues EBANDS = -5209.45998402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97538366 eV
energy without entropy = -845.00395319 energy(sigma->0) = -844.98490684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.7760543E-03 (-0.1299728E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6958205 magnetization
Broyden mixing:
rms(total) = 0.97994E-02 rms(broyden)= 0.97937E-02
rms(prec ) = 0.11371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
3.7915 1.6347 2.5397 2.4122 1.2859 1.2859 1.0107 1.0107 1.0764 1.0764
0.9407 0.7723 0.6513 0.6513 0.4662 0.4662 0.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78071.87830072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57818189
PAW double counting = 81953.07713286 -81556.56381570
entropy T*S EENTRO = 0.02727267
eigenvalues EBANDS = -5208.94500147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97615972 eV
energy without entropy = -845.00343239 energy(sigma->0) = -844.98525061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.1965119E-02 (-0.5138384E-04)
number of electron 560.0000026 magnetization
augmentation part 41.6959728 magnetization
Broyden mixing:
rms(total) = 0.12722E-01 rms(broyden)= 0.12688E-01
rms(prec ) = 0.15105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
3.9404 1.7464 2.3961 2.3961 2.5115 2.5115 1.0366 1.0366 1.0742 1.0742
0.4661 0.4661 0.7070 0.7070 0.8943 0.8013 0.6239 0.4493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78074.22253157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57880401
PAW double counting = 81965.01723607 -81568.50455028
entropy T*S EENTRO = 0.02608302
eigenvalues EBANDS = -5206.60153684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97812484 eV
energy without entropy = -845.00420785 energy(sigma->0) = -844.98681917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) :-0.3941903E-02 (-0.2046983E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6963994 magnetization
Broyden mixing:
rms(total) = 0.18096E-01 rms(broyden)= 0.18092E-01
rms(prec ) = 0.21331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
4.0899 1.6883 2.5154 2.5154 2.1298 2.1298 1.0346 1.0346 1.0733 1.0733
0.4661 0.4661 0.9116 0.7289 0.7289 0.7910 0.6650 0.4489 0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78076.28736913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57546734
PAW double counting = 81961.48343796 -81564.97112839
entropy T*S EENTRO = 0.02496292
eigenvalues EBANDS = -5204.53580818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.98206674 eV
energy without entropy = -845.00702966 energy(sigma->0) = -844.99038771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.2063622E-02 (-0.1627298E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6963259 magnetization
Broyden mixing:
rms(total) = 0.15665E-01 rms(broyden)= 0.15663E-01
rms(prec ) = 0.18157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
4.1220 1.6307 2.5228 2.4957 2.1366 2.1366 0.9636 1.0387 1.0387 1.0727
1.0727 0.9123 0.7256 0.7256 0.4661 0.4661 0.7991 0.6547 0.4486 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78075.85110621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57890511
PAW double counting = 81970.26865599 -81573.75454919
entropy T*S EENTRO = 0.02550328
eigenvalues EBANDS = -5204.97578286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.98000312 eV
energy without entropy = -845.00550640 energy(sigma->0) = -844.98850421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) : 0.1056795E-02 (-0.1717782E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6954936 magnetization
Broyden mixing:
rms(total) = 0.90652E-02 rms(broyden)= 0.90607E-02
rms(prec ) = 0.10767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
5.5566 2.0289 2.0289 2.8107 2.5045 1.8022 1.8022 1.0250 1.0250 1.0824
1.0824 1.0243 0.4661 0.4661 0.8373 0.8373 0.7207 0.7207 0.7198 0.7198
0.4494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78075.38114817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58374838
PAW double counting = 81973.72885218 -81577.21404428
entropy T*S EENTRO = 0.02666229
eigenvalues EBANDS = -5205.45138747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97894632 eV
energy without entropy = -845.00560861 energy(sigma->0) = -844.98783375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.2091705E-03 (-0.1979897E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6942283 magnetization
Broyden mixing:
rms(total) = 0.81913E-02 rms(broyden)= 0.81222E-02
rms(prec ) = 0.94456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
5.7799 2.1302 2.1302 2.8393 2.4565 1.5612 1.5612 1.4991 1.0111 1.0111
1.0386 1.0386 0.7813 0.7813 0.4660 0.4660 0.7524 0.7524 0.7590 0.7365
0.5660 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78075.58882094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58884422
PAW double counting = 81985.65763537 -81589.14350483
entropy T*S EENTRO = 0.03154779
eigenvalues EBANDS = -5205.25280953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97873715 eV
energy without entropy = -845.01028495 energy(sigma->0) = -844.98925308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3059595E-03 (-0.2661310E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6937766 magnetization
Broyden mixing:
rms(total) = 0.11384E-01 rms(broyden)= 0.11354E-01
rms(prec ) = 0.13305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
5.7585 2.1025 2.1025 2.8423 2.4542 1.5811 1.5811 1.4902 1.0184 1.0184
1.0404 1.0404 0.8112 0.8112 0.4661 0.4661 0.7586 0.7586 0.7509 0.7509
0.6120 0.4498 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78075.38521647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58773987
PAW double counting = 81979.94036722 -81583.42657589
entropy T*S EENTRO = 0.03641733
eigenvalues EBANDS = -5205.45953401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97843119 eV
energy without entropy = -845.01484853 energy(sigma->0) = -844.99057030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1728588E-03 (-0.1229500E-03)
number of electron 560.0000026 magnetization
augmentation part 41.6935632 magnetization
Broyden mixing:
rms(total) = 0.10912E-01 rms(broyden)= 0.10910E-01
rms(prec ) = 0.12645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
5.7570 2.0999 2.0999 2.8435 2.4522 1.5802 1.5802 1.5097 1.0275 1.0275
1.0430 1.0430 0.8008 0.8008 0.4661 0.4661 0.7569 0.7569 0.7650 0.7397
0.6008 0.4499 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78075.44929758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58786760
PAW double counting = 81980.11684434 -81583.60310460
entropy T*S EENTRO = 0.03563084
eigenvalues EBANDS = -5205.39491540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97860405 eV
energy without entropy = -845.01423489 energy(sigma->0) = -844.99048100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.2618333E-05 (-0.2906991E-05)
number of electron 560.0000026 magnetization
augmentation part 41.6935632 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.01119976
-Hartree energ DENC = -78075.45277974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58795174
PAW double counting = 81979.97579098 -81583.46206515
entropy T*S EENTRO = 0.03561153
eigenvalues EBANDS = -5205.39148679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.97860667 eV
energy without entropy = -845.01421820 energy(sigma->0) = -844.99047718
--------------------------------------------------------------------------------------------------------
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 -90.1475 2 -90.1976 3 -90.0010 4 -89.9582 5 -89.8710
6 -90.1728 7 -90.1721 8 -90.0467 9 -90.1460 10 -89.9752
11 -89.9329 12 -90.2567 13 -90.1605 14 -90.0962 15 -90.3048
16 -90.1773 17 -90.9941 18 -89.9752 19 -90.2009 20 -90.1423
21 -90.2476 22 -90.1012 23 -90.0765 24 -90.4328 25 -89.9556
26 -90.4019 27 -90.1375 28 -91.0490 29 -90.6217 30 -90.4333
31 -90.8795 32 -75.4585 33 -76.1309 34 -76.0728 35 -75.7132
36 -76.4797 37 -75.9281 38 -76.0695 39 -75.6828 40 -76.0366
41 -76.0354 42 -76.0415 43 -75.4496 44 -76.0600 45 -76.1079
46 -76.0656 47 -76.5139 48 -75.4908 49 -75.8215 50 -76.0285
51 -75.9174 52 -76.4592 53 -76.0614 54 -76.0823 55 -75.9853
56 -76.0238 57 -76.1419 58 -76.0210 59 -76.1642 60 -75.9967
61 -75.9590 62 -76.3327 63 -75.4957 64 -76.3270 65 -76.0577
66 -76.7006 67 -76.5316 68 -76.2595 69 -76.0347 70 -76.4021
71 -76.0432 72 -76.1606 73 -76.0269 74 -76.3478 75 -76.1387
76 -76.5283 77 -76.1635 78 -76.1035 79 -75.5252 80 -75.9466
81 -76.0178 82 -76.3289 83 -76.5249 84 -76.0836 85 -76.0760
86 -76.7398 87 -76.0192 88 -76.3639 89 -76.0090 90 -76.2897
91 -76.0538 92 -75.9918 93 -76.0723 94 -76.3210 95 -76.2000
96 -76.2186 97 -76.1229 98 -76.2024 99 -75.8471 100 -75.6885
101 -76.0268 102 -38.9601 103 -40.7166 104 -39.0013 105 -40.6876
106 -38.9764 107 -40.7581 108 -39.0112 109 -40.7541 110 -40.1844
111 -40.0921 112 -40.4256 113 -40.0638 114 -39.9154 115 -39.9303
116 -40.6744 117 -39.4048
E-fermi : -2.0592 XC(G=0): -6.1644 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1886 2.00000
2 -21.7321 2.00000
3 -21.6024 2.00000
4 -21.5439 2.00000
5 -21.5148 2.00000
6 -21.4289 2.00000
7 -21.3811 2.00000
8 -21.3716 2.00000
9 -21.3480 2.00000
10 -21.3376 2.00000
11 -21.3341 2.00000
12 -21.2696 2.00000
13 -21.2224 2.00000
14 -21.1307 2.00000
15 -21.0819 2.00000
16 -20.9548 2.00000
17 -20.9026 2.00000
18 -20.8723 2.00000
19 -20.8638 2.00000
20 -20.8548 2.00000
21 -20.8260 2.00000
22 -20.8022 2.00000
23 -20.7853 2.00000
24 -20.7046 2.00000
25 -20.5617 2.00000
26 -20.4924 2.00000
27 -20.4388 2.00000
28 -20.3895 2.00000
29 -20.3787 2.00000
30 -20.3599 2.00000
31 -20.3418 2.00000
32 -20.3348 2.00000
33 -20.3297 2.00000
34 -20.2081 2.00000
35 -20.1435 2.00000
36 -20.1143 2.00000
37 -20.1106 2.00000
38 -20.0882 2.00000
39 -20.0619 2.00000
40 -20.0365 2.00000
41 -19.9674 2.00000
42 -19.9495 2.00000
43 -19.9124 2.00000
44 -19.8852 2.00000
45 -19.8699 2.00000
46 -19.8350 2.00000
47 -19.8221 2.00000
48 -19.7914 2.00000
49 -19.7827 2.00000
50 -19.7771 2.00000
51 -19.7647 2.00000
52 -19.7501 2.00000
53 -19.7414 2.00000
54 -19.7378 2.00000
55 -19.7295 2.00000
56 -19.7167 2.00000
57 -19.7135 2.00000
58 -19.6921 2.00000
59 -19.6773 2.00000
60 -19.6716 2.00000
61 -19.6628 2.00000
62 -19.6518 2.00000
63 -19.6392 2.00000
64 -19.6237 2.00000
65 -19.6002 2.00000
66 -19.5692 2.00000
67 -19.5586 2.00000
68 -19.4753 2.00000
69 -19.3601 2.00000
70 -19.2379 2.00000
71 -11.5776 2.00000
72 -11.1911 2.00000
73 -11.0472 2.00000
74 -10.9942 2.00000
75 -10.8272 2.00000
76 -10.7656 2.00000
77 -10.7408 2.00000
78 -10.6980 2.00000
79 -10.6905 2.00000
80 -10.6643 2.00000
81 -10.3632 2.00000
82 -10.3218 2.00000
83 -10.0043 2.00000
84 -9.9806 2.00000
85 -9.8558 2.00000
86 -9.8162 2.00000
87 -9.7741 2.00000
88 -9.7682 2.00000
89 -9.7203 2.00000
90 -9.6132 2.00000
91 -9.6039 2.00000
92 -9.4621 2.00000
93 -9.2972 2.00000
94 -8.9633 2.00000
95 -8.9384 2.00000
96 -8.8830 2.00000
97 -8.8326 2.00000
98 -8.7663 2.00000
99 -8.7345 2.00000
100 -8.6444 2.00000
101 -8.6175 2.00000
102 -8.5671 2.00000
103 -8.5234 2.00000
104 -8.3298 2.00000
105 -8.2974 2.00000
106 -8.2446 2.00000
107 -8.1459 2.00000
108 -8.0704 2.00000
109 -8.0686 2.00000
110 -8.0525 2.00000
111 -8.0153 2.00000
112 -8.0107 2.00000
113 -7.9720 2.00000
114 -7.9210 2.00000
115 -7.9116 2.00000
116 -7.8721 2.00000
117 -7.8556 2.00000
118 -7.8398 2.00000
119 -7.8258 2.00000
120 -7.7861 2.00000
121 -7.7665 2.00000
122 -7.6979 2.00000
123 -7.6489 2.00000
124 -7.6413 2.00000
125 -7.6366 2.00000
126 -7.5916 2.00000
127 -7.5742 2.00000
128 -7.5436 2.00000
129 -7.5155 2.00000
130 -7.4453 2.00000
131 -7.4190 2.00000
132 -7.4125 2.00000
133 -7.3800 2.00000
134 -7.3482 2.00000
135 -7.2811 2.00000
136 -7.2392 2.00000
137 -7.1656 2.00000
138 -7.1399 2.00000
139 -6.9536 2.00000
140 -6.8700 2.00000
141 -6.7101 2.00000
142 -6.3692 2.00000
143 -6.0104 2.00000
144 -5.7679 2.00000
145 -5.7431 2.00000
146 -5.6869 2.00000
147 -5.6422 2.00000
148 -5.5738 2.00000
149 -5.5032 2.00000
150 -5.4716 2.00000
151 -5.4654 2.00000
152 -5.4413 2.00000
153 -5.4173 2.00000
154 -5.3788 2.00000
155 -5.3706 2.00000
156 -5.3245 2.00000
157 -5.3090 2.00000
158 -5.2905 2.00000
159 -5.2725 2.00000
160 -5.2556 2.00000
161 -5.1938 2.00000
162 -5.1825 2.00000
163 -5.1709 2.00000
164 -5.1614 2.00000
165 -5.1474 2.00000
166 -5.0642 2.00000
167 -5.0466 2.00000
168 -5.0014 2.00000
169 -4.9794 2.00000
170 -4.9539 2.00000
171 -4.9276 2.00000
172 -4.8998 2.00000
173 -4.8840 2.00000
174 -4.8694 2.00000
175 -4.8394 2.00000
176 -4.8098 2.00000
177 -4.7900 2.00000
178 -4.7585 2.00000
179 -4.7316 2.00000
180 -4.7167 2.00000
181 -4.6827 2.00000
182 -4.6733 2.00000
183 -4.6552 2.00000
184 -4.6310 2.00000
185 -4.5956 2.00000
186 -4.5847 2.00000
187 -4.5762 2.00000
188 -4.5635 2.00000
189 -4.5486 2.00000
190 -4.5093 2.00000
191 -4.4721 2.00000
192 -4.4624 2.00000
193 -4.4567 2.00000
194 -4.4151 2.00000
195 -4.3910 2.00000
196 -4.3643 2.00000
197 -4.3545 2.00000
198 -4.3186 2.00000
199 -4.2972 2.00000
200 -4.2685 2.00000
201 -4.2356 2.00000
202 -4.2175 2.00000
203 -4.1951 2.00000
204 -4.1907 2.00000
205 -4.1691 2.00000
206 -4.1534 2.00000
207 -4.1275 2.00000
208 -4.1017 2.00000
209 -4.0866 2.00000
210 -4.0556 2.00000
211 -4.0513 2.00000
212 -4.0211 2.00000
213 -3.9753 2.00000
214 -3.9457 2.00000
215 -3.9229 2.00000
216 -3.8934 2.00000
217 -3.8835 2.00000
218 -3.8518 2.00000
219 -3.8209 2.00000
220 -3.8153 2.00000
221 -3.7989 2.00000
222 -3.7617 2.00000
223 -3.7125 2.00000
224 -3.6920 2.00000
225 -3.6695 2.00000
226 -3.6632 2.00000
227 -3.6419 2.00000
228 -3.6197 2.00000
229 -3.6043 2.00000
230 -3.5934 2.00000
231 -3.5802 2.00000
232 -3.5583 2.00000
233 -3.5286 2.00000
234 -3.4865 2.00000
235 -3.4732 2.00000
236 -3.4522 2.00000
237 -3.4353 2.00000
238 -3.4282 2.00000
239 -3.4138 2.00000
240 -3.3921 2.00000
241 -3.3555 2.00000
242 -3.3291 2.00000
243 -3.3239 2.00000
244 -3.2949 2.00000
245 -3.2475 2.00000
246 -3.2211 2.00000
247 -3.2122 2.00000
248 -3.1847 2.00000
249 -3.1676 2.00000
250 -3.1435 2.00000
251 -3.1311 2.00000
252 -3.1151 2.00000
253 -3.0867 2.00000
254 -3.0721 2.00000
255 -3.0410 2.00000
256 -3.0299 2.00000
257 -3.0068 2.00000
258 -2.9976 2.00000
259 -2.9865 2.00000
260 -2.9644 2.00000
261 -2.9325 2.00000
262 -2.9231 2.00000
263 -2.9128 2.00000
264 -2.8768 2.00000
265 -2.8612 2.00000
266 -2.8343 2.00000
267 -2.7909 2.00000
268 -2.7571 2.00001
269 -2.7324 2.00002
270 -2.7262 2.00003
271 -2.6862 2.00009
272 -2.6421 2.00030
273 -2.5902 2.00113
274 -2.5608 2.00223
275 -2.5467 2.00305
276 -2.5008 2.00772
277 -2.4784 2.01157
278 -2.4259 2.02636
279 -2.2260 1.99649
280 -2.2050 1.93933
281 2.6288 -0.00000
282 3.0888 -0.00000
283 3.5676 0.00000
284 3.8892 0.00000
285 4.3523 0.00000
286 4.3861 0.00000
287 4.4289 0.00000
288 4.4990 0.00000
289 4.6382 0.00000
290 4.6866 0.00000
291 4.9081 0.00000
292 4.9940 0.00000
293 5.0843 0.00000
294 5.1728 0.00000
295 5.2668 0.00000
296 5.3208 0.00000
297 5.3502 0.00000
298 5.4048 0.00000
299 5.4882 0.00000
300 5.5161 0.00000
301 5.5284 0.00000
302 5.6197 0.00000
303 5.7552 0.00000
304 5.8038 0.00000
305 5.8440 0.00000
306 5.8566 0.00000
307 5.9606 0.00000
308 6.0317 0.00000
309 6.0747 0.00000
310 6.1227 0.00000
311 6.1958 0.00000
312 6.2273 0.00000
313 6.2475 0.00000
314 6.3584 0.00000
315 6.3679 0.00000
316 6.3932 0.00000
317 6.4201 0.00000
318 6.4587 0.00000
319 6.4933 0.00000
320 6.5107 0.00000
321 6.5818 0.00000
322 6.5917 0.00000
323 6.6109 0.00000
324 6.6369 0.00000
325 6.6611 0.00000
326 6.6883 0.00000
327 6.7414 0.00000
328 6.7654 0.00000
329 6.8085 0.00000
330 6.8309 0.00000
331 6.8560 0.00000
332 6.9133 0.00000
333 6.9306 0.00000
334 6.9535 0.00000
335 6.9913 0.00000
336 7.0095 0.00000
337 7.0430 0.00000
338 7.0606 0.00000
339 7.1297 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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 57588.35083 57490.24405-68997.77222 -37.05327 358.96244 -83.24300
Hartree 67641.96637 67288.73436-56851.08686 14.77156 390.89814 -53.12726
E(xc) -2610.44858 -2608.99346 -2609.89204 0.70026 -0.15139 -0.20574
Local ************************117956.82609 40.61178 -767.18198 110.17222
n-local -802.87523 -796.66721 -783.34899 -10.30932 -3.77967 -0.06140
augment 336.34650 332.23913 329.60593 0.15910 1.46065 1.70054
Kinetic 10539.39595 10474.80602 10428.41702 1.26308 21.66352 24.06477
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9583842 -27.0855223 -43.6538851 10.1431934 1.8717048 -0.6998749
in kB -15.0951009 -19.5081209 -31.4413457 7.3055502 1.3480797 -0.5040791
external PRESSURE = -22.0148558 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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0.445E+02 0.637E+02 -.179E+03 -.582E+02 -.774E+02 0.164E+03 0.129E+02 0.141E+02 0.174E+02 -.879E-02 -.837E-03 0.569E-01
0.116E+01 -.922E+02 0.655E+03 -.332E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.406E+01 0.931E-03 0.115E-01 0.157E-01
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0.881E+02 -.146E+03 -.809E+03 -.886E+02 0.153E+03 0.818E+03 0.888E+00 -.720E+01 -.917E+01 0.588E-01 -.292E-01 0.121E+00
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-.318E+02 0.390E+02 -.272E+02 0.373E+02 -.422E+02 0.228E+02 -.557E+01 0.309E+01 0.452E+01 -.110E-02 0.365E-02 0.123E-01
0.452E+02 0.544E+02 -.958E+02 -.509E+02 -.590E+02 0.925E+02 0.573E+01 0.462E+01 0.334E+01 -.159E-02 -.167E-02 0.598E-02
0.466E+02 -.771E+02 -.146E+03 -.516E+02 0.839E+02 0.145E+03 0.497E+01 -.665E+01 0.508E+00 -.545E-02 -.458E-02 0.747E-02
-.244E+02 0.752E+02 -.162E+03 0.268E+02 -.830E+02 0.162E+03 -.239E+01 0.778E+01 -.417E+00 0.326E-02 -.120E-02 0.654E-02
0.331E+02 -.443E+01 -.196E+03 -.376E+02 0.195E+01 0.203E+03 0.459E+01 0.249E+01 -.635E+01 -.103E-02 -.429E-02 0.123E-01
-.899E+02 -.230E+02 -.152E+03 0.973E+02 0.255E+02 0.152E+03 -.769E+01 -.240E+01 -.555E+00 -.676E-01 -.211E-01 -.459E-02
-.330E+02 -.100E+02 -.185E+03 0.386E+02 0.982E+01 0.193E+03 -.503E+01 0.859E+00 -.729E+01 0.710E-02 -.124E-01 -.382E-01
0.489E+02 -.552E+02 -.116E+03 -.511E+02 0.571E+02 0.112E+03 0.206E+01 -.138E+01 0.378E+01 0.195E-01 -.145E-01 0.233E-01
-----------------------------------------------------------------------------------------------
-.110E+03 -.777E+02 0.542E+02 0.163E-12 0.178E-12 -.149E-11 0.110E+03 0.779E+02 -.582E+02 0.120E+00 -.107E+00 0.405E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.009847 0.115891 0.176037
3.61639 1.20186 7.19583 -0.072433 -0.051562 0.018028
2.95355 0.85782 14.26552 -0.026667 0.173328 -0.171403
0.95336 3.86737 3.50655 -0.017628 -0.021491 0.069500
0.88511 3.71588 10.83686 0.110572 0.459471 -0.326353
3.39957 3.60760 5.35624 -0.010033 0.009231 0.005239
3.35538 3.40091 12.58876 -0.269512 -0.371284 -0.232640
1.23036 6.14443 8.94875 -0.109914 -0.230414 0.294301
3.67381 6.07690 7.18436 -0.030132 0.000340 0.126541
3.21208 5.77970 14.48624 -0.252446 -0.100217 -0.672672
1.08088 8.72505 3.43409 -0.014123 0.011417 0.052653
0.83505 8.52989 10.86021 0.346559 -0.133536 0.006515
3.47900 8.48857 5.35309 -0.011303 -0.034431 0.007289
3.34609 8.17311 12.62756 0.031432 0.054523 0.148532
6.06295 1.68164 9.06016 0.022956 -0.038990 -0.132662
8.44711 0.95776 7.22042 0.087623 -0.016023 -0.022960
7.91927 1.18785 14.45247 -0.022859 0.087449 0.038117
5.78885 3.58967 3.47989 0.041734 -0.026205 0.086499
5.82152 4.13223 10.79981 -0.279507 0.818292 -0.134023
8.22723 3.38064 5.37634 0.028894 0.042226 0.002798
8.14589 3.44161 12.55636 0.000924 -0.007361 0.029589
6.13485 6.60862 9.02305 -0.058869 -0.072446 0.177186
8.50944 5.88563 7.14719 0.072399 0.034780 0.099867
7.92678 6.38938 15.26231 0.340095 0.100607 0.023571
5.86005 8.46696 3.45793 0.042274 0.014487 0.103932
5.72428 9.00627 10.85230 0.352964 -0.644651 0.640895
8.32562 8.27961 5.30484 0.010000 0.006360 -0.026888
8.17463 8.33944 12.76378 0.009900 -0.082135 0.135651
9.40393 3.77601 15.24486 -0.102172 0.005515 0.046762
5.28012 2.14846 15.25149 -0.044173 -0.007726 -0.149449
5.55002 5.02653 16.55677 0.081051 0.002609 0.226030
0.67119 0.16173 2.42132 -0.002252 -0.008606 -0.012079
0.76780 0.29346 10.27278 -0.123410 -0.000381 -0.089912
2.91128 2.35946 6.28834 0.003058 0.030869 -0.009697
2.94617 1.82777 12.93723 0.046794 0.007813 0.185350
1.47831 2.63152 2.52086 0.012884 0.023498 -0.024945
1.49556 2.70844 9.72226 -0.038313 -0.184573 -0.132641
4.04844 4.78404 6.27610 0.022872 -0.095455 -0.050980
3.48626 4.27745 13.95738 0.036480 -0.091516 0.023504
4.50654 3.02370 4.31286 0.050474 -0.020257 -0.035939
4.34341 3.66693 11.26079 -0.429585 -0.608362 1.314853
2.14386 4.25717 4.55451 -0.060013 0.024230 -0.026333
1.91008 3.96197 12.04062 0.025186 0.033682 -0.059154
2.57870 0.69806 8.34730 0.048178 -0.008560 -0.062439
1.46809 0.70034 14.92902 0.037778 -0.040827 -0.045115
0.11021 1.42344 7.87481 -0.062928 0.017050 -0.071050
8.73261 2.24943 15.42343 -0.028269 0.022175 -0.002618
0.46855 5.08377 2.57039 -0.000460 -0.000020 -0.010793
0.66453 5.14960 10.10374 -0.259007 0.181844 -0.475959
2.97805 7.24526 6.28421 -0.016173 0.070167 -0.049374
3.68544 6.70330 13.21269 0.154990 0.063976 0.074257
1.58928 7.44464 2.49881 0.010950 -0.023833 -0.020893
1.37728 7.59736 9.65529 -0.029718 0.112778 0.011577
4.08337 9.68223 6.28579 0.021905 -0.051775 -0.021769
3.65142 9.19747 13.85441 -0.003231 -0.041101 -0.010541
4.61780 7.90053 4.34818 0.035250 0.001913 -0.018128
4.25961 8.49336 11.33067 0.258156 0.017965 -0.224796
2.24916 9.12422 4.50229 -0.041087 0.025622 -0.017123
1.79908 8.42607 12.17396 -0.032623 -0.080074 -0.057786
2.67365 5.63953 8.39714 0.078391 0.026795 -0.106225
0.25361 6.27231 7.66067 -0.031920 0.062653 -0.111609
8.99719 5.25518 15.90753 -0.066336 -0.154742 -0.033860
5.41072 9.63904 2.44869 0.008329 -0.008469 -0.026287
5.58200 0.79556 10.34351 0.086920 -0.051169 0.213911
7.93904 1.91280 6.00913 -0.032122 0.046231 -0.003901
7.63981 1.95348 13.02527 -0.020232 -0.005177 0.031136
6.31234 2.32119 2.53686 -0.015165 0.009039 -0.023019
6.39338 3.17739 9.61049 0.082462 -0.071515 0.153246
8.53974 4.34863 6.64330 -0.016408 -0.109332 -0.077594
8.96642 4.17906 13.72719 0.017399 0.025664 -0.008931
9.47558 3.22251 4.35528 0.076276 -0.025193 -0.045327
9.19630 3.19497 11.41241 1.144024 -0.319243 -1.821441
6.95325 3.96298 4.55802 -0.070164 0.016636 -0.033462
6.85663 4.25050 12.05377 -0.033421 0.019120 -0.036967
7.36775 0.96360 8.43014 -0.073143 0.019641 0.041359
6.49222 0.97627 15.25875 0.038857 0.265641 0.115468
4.92637 1.82554 7.91693 0.052002 0.010716 0.043948
3.84159 1.44634 15.51763 -0.130391 -0.016503 0.054038
5.37401 4.77851 2.47698 -0.007984 0.011638 -0.051979
5.70209 5.65574 10.26315 -0.177837 0.086443 -0.366369
8.02405 6.79255 5.89061 -0.036931 0.057872 -0.036822
8.12778 6.99448 13.72809 -0.024480 0.116684 -0.144577
6.35244 7.18407 2.51896 0.011198 -0.002571 -0.026809
6.29235 8.10836 9.62738 -0.002920 0.104011 -0.081249
8.64195 9.21814 6.59683 0.005962 -0.049749 -0.024028
8.63673 9.53517 13.90660 -0.119556 0.033784 0.056513
9.57290 8.14634 4.28435 0.086264 -0.024789 -0.029235
9.10077 8.08767 11.38626 -0.753671 0.324985 1.725005
7.05564 8.87635 4.48975 -0.085820 0.042729 -0.051101
6.73344 8.84028 12.16514 -0.025759 -0.011689 -0.029323
7.53745 6.07474 8.42896 -0.007853 -0.012074 -0.041846
6.48161 5.66690 15.34620 -0.067015 0.116635 -0.068739
5.04257 6.65376 7.83014 -0.014937 0.020012 -0.082575
4.07817 5.82851 15.88368 0.436279 -0.155477 0.478956
5.40199 3.41235 16.24974 -0.269601 -0.233711 -0.102279
5.27706 2.62063 13.66828 -0.006397 0.132851 -0.093411
8.08019 7.58910 16.36814 0.032820 0.080210 0.122800
1.18166 3.56461 15.76720 0.003486 0.076504 0.013299
1.67505 6.29339 14.70457 0.224225 0.028004 0.325832
6.55982 4.83603 17.90897 -0.168984 0.441872 0.019319
4.31698 6.06067 18.11697 -0.235612 -1.524437 -0.964698
0.97890 1.10553 2.51757 0.000411 -0.028247 -0.005198
1.91994 2.91559 1.70414 0.007395 -0.014013 0.006971
0.90863 5.97807 2.57133 0.005936 -0.000838 0.001366
2.02044 7.69333 1.66475 -0.000916 -0.008769 0.022927
5.74587 0.83143 2.53578 0.003535 -0.019402 -0.019432
6.68857 2.58671 1.68167 0.004554 -0.009750 0.009815
5.74850 5.70069 2.54215 0.014050 0.011350 0.001419
6.74205 7.43679 1.66582 0.010181 -0.014910 0.018497
5.98988 2.21962 13.12194 -0.039240 -0.030778 0.059655
0.78802 0.14096 14.50093 0.042856 0.046326 0.025449
7.48904 8.35420 16.28060 -0.002439 0.052193 -0.001189
1.44806 2.62286 15.80381 -0.004338 -0.027412 -0.024711
1.15138 5.98155 15.46545 0.058640 0.003313 0.056762
7.48874 5.14133 17.94560 -0.378020 0.065535 -0.372935
4.85958 5.99786 18.89466 0.566304 0.618160 0.481211
3.95122 6.30578 17.15887 -0.084486 0.480418 0.142270
-----------------------------------------------------------------------------------
total drift: 0.075318 0.055897 0.093962
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.9786066696 eV
energy without entropy= -845.0142181984 energy(sigma->0) = -844.99047718
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.109
4 0.627 0.983 0.503 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.604 0.921 0.467 1.992
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.973 0.495 2.092
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.509 2.102
14 0.624 0.988 0.518 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.945 0.470 2.034
18 0.629 0.983 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.945 0.470 2.035
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.892 0.433 1.925
29 0.623 0.954 0.472 2.048
30 0.623 0.965 0.487 2.075
31 0.592 0.852 0.406 1.850
32 1.238 2.974 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.973 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.233
39 1.236 3.006 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.236 3.004 0.006 4.247
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.200
48 1.239 2.973 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.989 0.006 4.230
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.946 0.006 4.193
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.972 0.010 4.220
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.945 0.006 4.192
77 1.231 3.005 0.005 4.241
78 1.243 2.974 0.007 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.946 0.005 4.185
87 1.229 3.010 0.004 4.243
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.240 2.982 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.237 2.961 0.005 4.203
95 1.229 2.993 0.005 4.226
96 1.244 2.984 0.010 4.238
97 1.244 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.244 2.960 0.010 4.214
100 1.242 2.934 0.009 4.185
101 1.222 2.986 0.008 4.216
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.151 0.007 0.000 0.158
117 0.115 0.006 0.000 0.122
--------------------------------------------------
tot 108.02 239.18 16.01 363.20
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1078.693
User time (sec): 854.157
System time (sec): 224.536
Elapsed time (sec): 1079.067
Maximum memory used (kb): 948248.
Average memory used (kb): N/A
Minor page faults: 324575
Major page faults: 0
Voluntary context switches: 25056