./iterations/neb0_image09_iter8_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 2025.06.30 21:52:44
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.598 0.615- 39 1.62 99 1.64 51 1.64 94 1.66
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 97 1.64 92 1.65 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.965 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.215 0.653- 95 1.61 78 1.62 96 1.64 76 1.68
31 0.622 0.486 0.721- 95 1.66 92 1.67 101 1.67 100 1.68
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.442 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.675 0.569 0.663- 24 1.65 31 1.67
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.622 0.677- 117 0.93 10 1.66
95 0.567 0.332 0.701- 30 1.61 31 1.66
96 0.545 0.278 0.588- 110 0.98 30 1.64
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.64
100 0.759 0.431 0.758- 115 0.98 31 1.68
101 0.526 0.575 0.767- 116 1.04 31 1.67
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.106 0.617 0.654- 99 0.98
115 0.833 0.497 0.766- 100 0.98
116 0.554 0.555 0.809- 101 1.04
117 0.374 0.688 0.703- 94 0.93
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304342400 0.089508770 0.609391160
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340176500 0.350606050 0.537199610
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318434330 0.598226870 0.614769090
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339374020 0.841240050 0.538731720
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812475640 0.121881670 0.616516410
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831692480 0.353782980 0.536174460
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816480510 0.657694090 0.652856190
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834681520 0.856541920 0.545161840
0.964527530 0.388811690 0.650423420
0.545069890 0.215335780 0.653184580
0.621813330 0.485560600 0.721384590
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307846790 0.188522790 0.552924770
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353635810 0.441886080 0.595676380
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191324440 0.405862180 0.514610990
0.260968990 0.073721060 0.356579720
0.150891310 0.075824230 0.636828990
0.007642540 0.148162020 0.336411780
0.895829380 0.231477970 0.657539910
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374264740 0.687807100 0.560030140
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371643200 0.942900820 0.592180760
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180634640 0.868152880 0.519827170
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935225710 0.546316070 0.676874970
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780990920 0.200200120 0.555759240
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914014380 0.430346620 0.586362820
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699713980 0.437218810 0.514754780
0.752439570 0.100971920 0.360115750
0.668212630 0.095454900 0.651490950
0.501895550 0.189427200 0.338209490
0.394884390 0.147521750 0.663422260
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823525980 0.719327170 0.586803460
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885380590 0.978518140 0.593356390
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687291000 0.908873300 0.519501900
0.769855280 0.625497020 0.360065400
0.674854550 0.568956160 0.663332030
0.513820880 0.684917630 0.334504850
0.397785070 0.621698920 0.676890670
0.567182910 0.332207220 0.700997110
0.545116290 0.277763330 0.587992950
0.831510060 0.782484890 0.699353010
0.120936540 0.364779920 0.671855560
0.159995090 0.651006790 0.621578070
0.758768710 0.431079940 0.758250200
0.525992140 0.575129740 0.767459100
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613824450 0.233480230 0.563435200
0.081342320 0.018681440 0.618337420
0.770185890 0.860625900 0.695501690
0.145614320 0.267189090 0.672514740
0.106300450 0.617440360 0.654001370
0.832659360 0.496849420 0.765934620
0.554174060 0.554658990 0.809249170
0.373697520 0.688135950 0.703477410
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30434240 0.08950877 0.60939116
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34017650 0.35060605 0.53719961
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31843433 0.59822687 0.61476909
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33937402 0.84124005 0.53873172
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81247564 0.12188167 0.61651641
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83169248 0.35378298 0.53617446
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81648051 0.65769409 0.65285619
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83468152 0.85654192 0.54516184
0.96452753 0.38881169 0.65042342
0.54506989 0.21533578 0.65318458
0.62181333 0.48556060 0.72138459
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30784679 0.18852279 0.55292477
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35363581 0.44188608 0.59567638
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132444 0.40586218 0.51461099
0.26096899 0.07372106 0.35657972
0.15089131 0.07582423 0.63682899
0.00764254 0.14816202 0.33641178
0.89582938 0.23147797 0.65753991
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37426474 0.68780710 0.56003014
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37164320 0.94290082 0.59218076
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18063464 0.86815288 0.51982717
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93522571 0.54631607 0.67687497
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78099092 0.20020012 0.55575924
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91401438 0.43034662 0.58636282
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69971398 0.43721881 0.51475478
0.75243957 0.10097192 0.36011575
0.66821263 0.09545490 0.65149095
0.50189555 0.18942720 0.33820949
0.39488439 0.14752175 0.66342226
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82352598 0.71932717 0.58680346
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88538059 0.97851814 0.59335639
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68729100 0.90887330 0.51950190
0.76985528 0.62549702 0.36006540
0.67485455 0.56895616 0.66333203
0.51382088 0.68491763 0.33450485
0.39778507 0.62169892 0.67689067
0.56718291 0.33220722 0.70099711
0.54511629 0.27776333 0.58799295
0.83151006 0.78248489 0.69935301
0.12093654 0.36477992 0.67185556
0.15999509 0.65100679 0.62157807
0.75876871 0.43107994 0.75825020
0.52599214 0.57512974 0.76745910
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61382445 0.23348023 0.56343520
0.08134232 0.01868144 0.61833742
0.77018589 0.86062590 0.69550169
0.14561432 0.26718909 0.67251474
0.10630045 0.61744036 0.65400137
0.83265936 0.49684942 0.76593462
0.55417406 0.55465899 0.80924917
0.37369752 0.68813595 0.70347741
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96560974 0.87220210 14.27662109
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31478867 3.41641755 12.58534056
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10292601 5.82931405 14.40261351
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30696905 8.19731224 12.62123434
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91702263 1.18765399 14.44354917
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10427767 3.44737457 12.56132367
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95604736 6.40878168 15.29490591
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13340383 8.34641856 12.77187714
9.39866490 3.78870553 15.23791175
5.31133543 2.09830075 15.30259932
6.05914807 4.73145787 16.90036733
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99975763 1.83702639 12.95374458
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44594050 4.30587937 13.95531561
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86432657 3.95485096 12.05614160
2.54296535 0.71836160 8.35383557
1.47033321 0.73885556 14.91942579
0.07447136 1.44373813 7.88134753
8.72924814 2.25559541 15.40463460
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64695539 6.70221248 13.12020691
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62141027 9.18792732 13.87342135
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76016174 8.45955947 12.17834459
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11313859 5.32347861 15.85761020
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61022544 1.95081403 13.02014963
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90644860 4.19343518 13.73712051
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81823693 4.26039999 12.05951026
7.33201195 0.98390270 8.43667655
6.51127769 0.93014309 15.26292150
4.89063085 1.84583925 7.92346370
3.84787986 1.43749914 15.54244441
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02470068 7.00935413 13.74744368
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62743179 9.53499388 13.90096363
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69718344 8.85635227 12.17072427
7.50171620 6.09504312 8.43549697
6.57599869 5.54409089 15.54033053
5.00683508 6.67405656 7.83667258
3.87614501 6.05803322 15.85797801
5.52681177 3.23713346 16.42273597
5.31178757 2.70661477 13.77531067
8.10250011 7.62478316 16.38421853
1.17844435 3.55453227 15.74001707
1.55904336 6.34361848 14.56213212
7.39368512 4.20058088 17.76404305
5.12543573 5.60424823 17.97978621
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.98130186 2.27510607 13.19997957
0.79262560 0.18203793 14.48621121
7.50493777 8.38621417 16.29399103
1.41891253 2.60357599 15.75546012
1.03582560 6.01653645 15.32173482
8.11369925 4.84145974 17.94407118
5.40004938 5.40477469 18.95883060
3.64142822 6.70541690 16.48084365
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233711E+04 (-0.2385876E+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 = 46158.13870713
-Hartree energ DENC = -76269.90926881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64568707
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01198475
eigenvalues EBANDS = -1927.23600504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.71102151 eV
energy without entropy = 4233.69903676 energy(sigma->0) = 4233.70702659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4660224E+04 (-0.4559594E+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 = 46158.13870713
-Hartree energ DENC = -76269.90926881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64568707
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01673360
eigenvalues EBANDS = -6587.46430507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.51252966 eV
energy without entropy = -426.52926326 energy(sigma->0) = -426.51810753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159801E+03 (-0.5137254E+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 = 46158.13870713
-Hartree energ DENC = -76269.90926881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64568707
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03208244
eigenvalues EBANDS = -7103.45975686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.49263262 eV
energy without entropy = -942.52471506 energy(sigma->0) = -942.50332676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237799E+02 (-0.1233243E+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 = 46158.13870713
-Hartree energ DENC = -76269.90926881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64568707
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03364611
eigenvalues EBANDS = -7115.83930888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.87062097 eV
energy without entropy = -954.90426708 energy(sigma->0) = -954.88183634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4080534E+00 (-0.4075233E+00)
number of electron 560.0000455 magnetization
augmentation part 51.8667018 magnetization
Broyden mixing:
rms(total) = 0.81112E+01 rms(broyden)= 0.81056E+01
rms(prec ) = 0.84234E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -76269.90926881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64568707
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03294675
eigenvalues EBANDS = -7116.24666288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27867433 eV
energy without entropy = -955.31162108 energy(sigma->0) = -955.28965658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1079505E+03 (-0.4706240E+02)
number of electron 560.0000386 magnetization
augmentation part 42.2181582 magnetization
Broyden mixing:
rms(total) = 0.37586E+01 rms(broyden)= 0.37563E+01
rms(prec ) = 0.37920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -77587.55663928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.44613844
PAW double counting = 45837.30367448 -45440.62845349
entropy T*S EENTRO = 0.06072871
eigenvalues EBANDS = -5750.80951810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32819112 eV
energy without entropy = -847.38891983 energy(sigma->0) = -847.34843403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4973152E+00 (-0.1434397E+01)
number of electron 560.0000383 magnetization
augmentation part 41.5445052 magnetization
Broyden mixing:
rms(total) = 0.14637E+01 rms(broyden)= 0.14634E+01
rms(prec ) = 0.14939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
1.2741 1.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -77807.66793621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.47159912
PAW double counting = 65382.23972041 -64985.21608410
entropy T*S EENTRO = 0.09853660
eigenvalues EBANDS = -5541.61258982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83087587 eV
energy without entropy = -846.92941247 energy(sigma->0) = -846.86372141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.3498842E+00 (-0.1335781E+00)
number of electron 560.0000385 magnetization
augmentation part 41.7400630 magnetization
Broyden mixing:
rms(total) = 0.62399E+00 rms(broyden)= 0.62392E+00
rms(prec ) = 0.64310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
1.0566 1.0566 2.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -77917.81860239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.43029258
PAW double counting = 75291.79019991 -74894.81366527
entropy T*S EENTRO = 0.04202504
eigenvalues EBANDS = -5434.96711964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48099165 eV
energy without entropy = -846.52301669 energy(sigma->0) = -846.49500000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.9082248E-01 (-0.6499115E-01)
number of electron 560.0000386 magnetization
augmentation part 41.7046709 magnetization
Broyden mixing:
rms(total) = 0.12943E+00 rms(broyden)= 0.12915E+00
rms(prec ) = 0.14459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
2.4877 1.1347 1.1347 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78041.07959513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.52807740
PAW double counting = 82494.61458358 -82098.11007257
entropy T*S EENTRO = 0.05287105
eigenvalues EBANDS = -5316.25191163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39016918 eV
energy without entropy = -846.44304023 energy(sigma->0) = -846.40779286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.1617714E-01 (-0.1693912E-01)
number of electron 560.0000385 magnetization
augmentation part 41.6544764 magnetization
Broyden mixing:
rms(total) = 0.11688E+00 rms(broyden)= 0.11642E+00
rms(prec ) = 0.13279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.5034 1.2714 1.0779 0.8839 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78075.67368158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72386577
PAW double counting = 82970.36128439 -82573.91858012
entropy T*S EENTRO = 0.07228575
eigenvalues EBANDS = -5282.79504436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37399203 eV
energy without entropy = -846.44627778 energy(sigma->0) = -846.39808728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.1638093E-01 (-0.3225456E-02)
number of electron 560.0000385 magnetization
augmentation part 41.6472250 magnetization
Broyden mixing:
rms(total) = 0.91579E-01 rms(broyden)= 0.90963E-01
rms(prec ) = 0.10966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
2.5122 1.4445 1.0095 0.8766 0.8766 0.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78087.82027763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88707423
PAW double counting = 82826.25950139 -82429.77909521
entropy T*S EENTRO = 0.10467683
eigenvalues EBANDS = -5270.86536884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35761111 eV
energy without entropy = -846.46228793 energy(sigma->0) = -846.39250338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2358797E-01 (-0.1190730E-02)
number of electron 560.0000385 magnetization
augmentation part 41.6503175 magnetization
Broyden mixing:
rms(total) = 0.60239E-01 rms(broyden)= 0.60159E-01
rms(prec ) = 0.79325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.5262 1.6341 0.9895 0.9104 0.9104 0.6892 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78093.46088200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94880308
PAW double counting = 82668.38514329 -82271.86333247
entropy T*S EENTRO = 0.12765067
eigenvalues EBANDS = -5265.32728382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33402313 eV
energy without entropy = -846.46167380 energy(sigma->0) = -846.37657335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4218
total energy-change (2. order) :-0.3045922E-02 (-0.8817803E-02)
number of electron 560.0000384 magnetization
augmentation part 41.6521210 magnetization
Broyden mixing:
rms(total) = 0.10793E+00 rms(broyden)= 0.10735E+00
rms(prec ) = 0.12761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
2.5695 1.3811 1.0532 1.0532 1.0686 0.5998 0.3016 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78104.00202017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03857419
PAW double counting = 82528.12293715 -82131.56426238
entropy T*S EENTRO = 0.13558645
eigenvalues EBANDS = -5254.92376242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33706905 eV
energy without entropy = -846.47265550 energy(sigma->0) = -846.38226454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.1649847E-01 (-0.7725621E-02)
number of electron 560.0000385 magnetization
augmentation part 41.6538877 magnetization
Broyden mixing:
rms(total) = 0.39566E-01 rms(broyden)= 0.38996E-01
rms(prec ) = 0.51457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
2.5079 2.0380 1.1114 1.1114 1.0200 1.0200 0.3626 0.3626 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78110.44165799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10411855
PAW double counting = 82545.33963001 -82148.76396575
entropy T*S EENTRO = 0.13653576
eigenvalues EBANDS = -5248.55110929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32057058 eV
energy without entropy = -846.45710634 energy(sigma->0) = -846.36608250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.6570862E-02 (-0.6728088E-02)
number of electron 560.0000384 magnetization
augmentation part 41.6523173 magnetization
Broyden mixing:
rms(total) = 0.84817E-01 rms(broyden)= 0.84429E-01
rms(prec ) = 0.10851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.5609 2.3147 1.1175 1.1175 1.0188 1.0188 0.8256 0.3392 0.3392 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78125.43130622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20628269
PAW double counting = 82314.02390563 -81917.41030996
entropy T*S EENTRO = 0.14515784
eigenvalues EBANDS = -5233.71674955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32714144 eV
energy without entropy = -846.47229929 energy(sigma->0) = -846.37552739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.1141553E-01 (-0.3948868E-02)
number of electron 560.0000384 magnetization
augmentation part 41.6500056 magnetization
Broyden mixing:
rms(total) = 0.33274E-01 rms(broyden)= 0.32881E-01
rms(prec ) = 0.40455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.5656 2.5134 1.1654 1.1654 1.0413 1.0413 0.7530 0.3907 0.3907 0.3705
0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78137.62085351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27927103
PAW double counting = 82215.85570708 -81819.21163865
entropy T*S EENTRO = 0.14576534
eigenvalues EBANDS = -5221.61985534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31572592 eV
energy without entropy = -846.46149125 energy(sigma->0) = -846.36431436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.8039608E-03 (-0.7520040E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6509228 magnetization
Broyden mixing:
rms(total) = 0.22553E-01 rms(broyden)= 0.22423E-01
rms(prec ) = 0.27805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.6590 2.4688 1.2273 1.2273 1.0556 1.0556 0.7584 0.7584 0.4145 0.3714
0.3377 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78142.69838314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29801526
PAW double counting = 82179.81036900 -81783.15544129
entropy T*S EENTRO = 0.14557849
eigenvalues EBANDS = -5216.57254632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31652988 eV
energy without entropy = -846.46210836 energy(sigma->0) = -846.36505604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.7514860E-03 (-0.3326570E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6526141 magnetization
Broyden mixing:
rms(total) = 0.12431E-01 rms(broyden)= 0.12323E-01
rms(prec ) = 0.18070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
2.8804 2.5579 1.3241 1.3241 1.1479 1.1479 0.8959 0.8031 0.8031 0.4995
0.3488 0.3407 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78147.13798792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30387850
PAW double counting = 82184.20946505 -81787.54842567
entropy T*S EENTRO = 0.14568179
eigenvalues EBANDS = -5212.14577123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31728136 eV
energy without entropy = -846.46296315 energy(sigma->0) = -846.36584196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2962559E-02 (-0.1760259E-03)
number of electron 560.0000384 magnetization
augmentation part 41.6514767 magnetization
Broyden mixing:
rms(total) = 0.83791E-02 rms(broyden)= 0.83467E-02
rms(prec ) = 0.12289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
3.3051 2.5558 1.6241 1.2771 1.2771 1.0895 0.9204 0.9204 0.9025 0.5716
0.5716 0.3470 0.3391 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78157.93368760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34139715
PAW double counting = 82177.83483889 -81781.16701722
entropy T*S EENTRO = 0.14742050
eigenvalues EBANDS = -5201.39907377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32024392 eV
energy without entropy = -846.46766442 energy(sigma->0) = -846.36938409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3184472E-02 (-0.1398693E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6515447 magnetization
Broyden mixing:
rms(total) = 0.76132E-02 rms(broyden)= 0.75885E-02
rms(prec ) = 0.10160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
3.7262 2.5831 2.1425 1.2983 1.2983 1.0141 1.0141 0.9044 0.9044 0.6296
0.6296 0.5000 0.3395 0.3395 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78165.24502222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36002601
PAW double counting = 82192.28045052 -81795.61063373
entropy T*S EENTRO = 0.14901698
eigenvalues EBANDS = -5194.11314409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32342840 eV
energy without entropy = -846.47244538 energy(sigma->0) = -846.37310072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2439415E-02 (-0.6257601E-04)
number of electron 560.0000384 magnetization
augmentation part 41.6511561 magnetization
Broyden mixing:
rms(total) = 0.57785E-02 rms(broyden)= 0.57616E-02
rms(prec ) = 0.72899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
4.1615 2.6177 2.1731 1.3305 1.3305 1.0195 1.0195 0.9836 0.9072 0.9072
0.5547 0.5547 0.3393 0.3393 0.3475 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78169.40275966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36790664
PAW double counting = 82215.99367407 -81819.32725852
entropy T*S EENTRO = 0.14941588
eigenvalues EBANDS = -5189.96272435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32586781 eV
energy without entropy = -846.47528369 energy(sigma->0) = -846.37567310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.1712284E-02 (-0.7448901E-04)
number of electron 560.0000384 magnetization
augmentation part 41.6504800 magnetization
Broyden mixing:
rms(total) = 0.10951E-01 rms(broyden)= 0.10874E-01
rms(prec ) = 0.14173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
4.7684 2.6375 2.4794 1.3551 1.3551 0.9874 0.9874 1.1248 1.0216 1.0216
0.7446 0.7446 0.3393 0.3393 0.3475 0.5121 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78172.01893100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37591288
PAW double counting = 82223.74728290 -81827.08269807
entropy T*S EENTRO = 0.14993273
eigenvalues EBANDS = -5187.35495767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32758009 eV
energy without entropy = -846.47751282 energy(sigma->0) = -846.37755767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.8587934E-03 (-0.1030482E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6503038 magnetization
Broyden mixing:
rms(total) = 0.42468E-02 rms(broyden)= 0.41481E-02
rms(prec ) = 0.48889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
5.0205 2.5910 2.5910 1.3920 1.3920 1.0495 1.0495 0.9815 0.9815 0.8939
0.8939 0.6670 0.6670 0.5099 0.3394 0.3394 0.3474 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78173.16647525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37545220
PAW double counting = 82235.23376010 -81838.57001730
entropy T*S EENTRO = 0.14886372
eigenvalues EBANDS = -5186.20590048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32843889 eV
energy without entropy = -846.47730261 energy(sigma->0) = -846.37806013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4527524E-03 (-0.1950875E-04)
number of electron 560.0000384 magnetization
augmentation part 41.6506465 magnetization
Broyden mixing:
rms(total) = 0.28598E-02 rms(broyden)= 0.28483E-02
rms(prec ) = 0.34168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
5.7784 2.7546 2.4832 1.2950 1.2950 1.2442 1.1703 0.9968 0.9968 0.8063
0.8063 0.9318 0.6740 0.6740 0.5088 0.3394 0.3394 0.3475 0.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78174.14228758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37678050
PAW double counting = 82237.91325862 -81841.24972781
entropy T*S EENTRO = 0.14934913
eigenvalues EBANDS = -5185.23214263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32889164 eV
energy without entropy = -846.47824077 energy(sigma->0) = -846.37867468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.4560566E-03 (-0.1585198E-04)
number of electron 560.0000384 magnetization
augmentation part 41.6504322 magnetization
Broyden mixing:
rms(total) = 0.39358E-02 rms(broyden)= 0.39005E-02
rms(prec ) = 0.53500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
6.2812 2.7163 2.4406 1.8491 1.3490 1.3490 1.0929 1.0929 1.0362 1.0362
0.7646 0.7646 0.8015 0.8015 0.7017 0.5227 0.3394 0.3394 0.3475 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78174.90817413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37883792
PAW double counting = 82237.27133734 -81840.60885715
entropy T*S EENTRO = 0.14967206
eigenvalues EBANDS = -5184.46804186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32934770 eV
energy without entropy = -846.47901976 energy(sigma->0) = -846.37923838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.2843465E-03 (-0.1013332E-04)
number of electron 560.0000384 magnetization
augmentation part 41.6504143 magnetization
Broyden mixing:
rms(total) = 0.13324E-02 rms(broyden)= 0.13123E-02
rms(prec ) = 0.15521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
6.8200 2.8901 2.6675 2.6675 1.3048 1.3048 1.1828 1.1828 1.1980 1.0529
0.7130 0.7130 0.8267 0.8267 0.7223 0.7223 0.5234 0.3394 0.3394 0.3475
0.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78175.26671559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37884568
PAW double counting = 82235.19709727 -81838.53426778
entropy T*S EENTRO = 0.14943140
eigenvalues EBANDS = -5184.10990115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32963204 eV
energy without entropy = -846.47906344 energy(sigma->0) = -846.37944251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.2183592E-03 (-0.2284505E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6503524 magnetization
Broyden mixing:
rms(total) = 0.95611E-03 rms(broyden)= 0.94216E-03
rms(prec ) = 0.11055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
7.4501 3.1807 2.6150 2.6150 1.3292 1.3292 1.2301 1.2301 1.1066 1.1066
0.9525 0.9525 0.7337 0.7337 0.7582 0.7468 0.7468 0.5219 0.3394 0.3394
0.3475 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78175.54374147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37932458
PAW double counting = 82234.12736191 -81837.46487414
entropy T*S EENTRO = 0.14938966
eigenvalues EBANDS = -5183.83318907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32985040 eV
energy without entropy = -846.47924006 energy(sigma->0) = -846.37964696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4021106E-04 (-0.1484455E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6503524 magnetization
Broyden mixing:
rms(total) = 0.60894E-03 rms(broyden)= 0.60695E-03
rms(prec ) = 0.68876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
7.4990 3.2999 2.5658 2.5658 1.3447 1.3447 1.2151 1.2151 1.2146 1.2146
0.9463 0.9463 0.9021 0.7135 0.7135 0.7037 0.7037 0.6378 0.3394 0.3394
0.5234 0.3475 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78175.61021191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37900228
PAW double counting = 82234.65237606 -81837.98970974
entropy T*S EENTRO = 0.14936883
eigenvalues EBANDS = -5183.76659427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32989061 eV
energy without entropy = -846.47925945 energy(sigma->0) = -846.37968023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1679164E-04 (-0.5769956E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6504321 magnetization
Broyden mixing:
rms(total) = 0.50796E-03 rms(broyden)= 0.50619E-03
rms(prec ) = 0.57393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
7.7332 3.4736 2.6609 2.3617 2.2649 1.3315 1.3315 0.9523 0.9523 1.0321
1.0321 1.0041 1.0041 0.9049 0.9049 0.7182 0.7182 0.7181 0.7181 0.5219
0.3394 0.3394 0.3475 0.4375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78175.57835995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37819463
PAW double counting = 82234.86814438 -81838.20523020
entropy T*S EENTRO = 0.14929236
eigenvalues EBANDS = -5183.79782675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32990741 eV
energy without entropy = -846.47919977 energy(sigma->0) = -846.37967153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2062272E-04 (-0.2389044E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6504390 magnetization
Broyden mixing:
rms(total) = 0.32131E-03 rms(broyden)= 0.32041E-03
rms(prec ) = 0.34908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
7.9426 3.7080 2.7038 2.3406 2.3406 1.2854 1.2854 1.2504 1.2504 1.0452
1.0452 0.9746 0.9746 0.7184 0.7184 0.8699 0.8699 0.7199 0.7199 0.6903
0.5223 0.3394 0.3394 0.3475 0.4375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78175.58374508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37842648
PAW double counting = 82235.12744147 -81838.46446403
entropy T*S EENTRO = 0.14927229
eigenvalues EBANDS = -5183.79273728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32992803 eV
energy without entropy = -846.47920032 energy(sigma->0) = -846.37968546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6738890E-05 (-0.1326908E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6504390 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.13870713
-Hartree energ DENC = -78175.58226519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37846781
PAW double counting = 82235.02488447 -81838.36189465
entropy T*S EENTRO = 0.14924993
eigenvalues EBANDS = -5183.79425527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32993477 eV
energy without entropy = -846.47918470 energy(sigma->0) = -846.37968474
--------------------------------------------------------------------------------------------------------
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 -90.0817 2 -90.0995 3 -90.1384 4 -89.9181 5 -89.9572
6 -90.0988 7 -90.3004 8 -90.0322 9 -90.0554 10 -89.7956
11 -89.9173 12 -90.2105 13 -90.0963 14 -90.0205 15 -90.2017
16 -90.0617 17 -90.9120 18 -89.9222 19 -90.1634 20 -90.0701
21 -90.2204 22 -89.9985 23 -89.9915 24 -90.5210 25 -89.9227
26 -90.3193 27 -90.0806 28 -91.0303 29 -90.6339 30 -90.3246
31 -90.3223 32 -75.4722 33 -76.0760 34 -75.9760 35 -76.0317
36 -76.4685 37 -75.9271 38 -75.9718 39 -75.7004 40 -75.9814
41 -76.1059 42 -76.0033 43 -75.7455 44 -75.9596 45 -76.2389
46 -75.9345 47 -76.4294 48 -75.4549 49 -75.9142 50 -75.9305
51 -75.8397 52 -76.4551 53 -76.0418 54 -75.9880 55 -76.1058
56 -75.9891 57 -76.0746 58 -75.9993 59 -76.1393 60 -75.9311
61 -75.9048 62 -76.3086 63 -75.4613 64 -76.2397 65 -75.9409
66 -76.6675 67 -76.5025 68 -76.1796 69 -75.9461 70 -76.3744
71 -76.0037 72 -76.1731 73 -75.9967 74 -76.3057 75 -75.9996
76 -76.4796 77 -76.0488 78 -76.1778 79 -75.4600 80 -75.8583
81 -75.9231 82 -76.3885 83 -76.5071 84 -75.9718 85 -75.9715
86 -76.7130 87 -76.0132 88 -76.3151 89 -76.0092 90 -76.2163
91 -75.9404 92 -75.9808 93 -75.9495 94 -75.8942 95 -76.1335
96 -76.1305 97 -76.1564 98 -76.1298 99 -75.7208 100 -75.7192
101 -76.1118 102 -38.9529 103 -40.7008 104 -38.9661 105 -40.6791
106 -38.9357 107 -40.7293 108 -38.9545 109 -40.7346 110 -40.1644
111 -40.2128 112 -40.4073 113 -39.9724 114 -39.7247 115 -39.9208
116 -39.7562 117 -40.7167
E-fermi : -2.3014 XC(G=0): -6.1350 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1728 2.00000
2 -21.6690 2.00000
3 -21.6010 2.00000
4 -21.5124 2.00000
5 -21.4730 2.00000
6 -21.3725 2.00000
7 -21.3507 2.00000
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238 -3.3923 2.00000
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240 -3.3582 2.00000
241 -3.3487 2.00000
242 -3.2974 2.00000
243 -3.2858 2.00000
244 -3.2666 2.00000
245 -3.2357 2.00000
246 -3.2054 2.00000
247 -3.1796 2.00000
248 -3.1512 2.00000
249 -3.1471 2.00000
250 -3.1338 2.00000
251 -3.1106 2.00000
252 -3.1003 2.00000
253 -3.0738 2.00000
254 -3.0424 2.00000
255 -3.0089 2.00001
256 -2.9906 2.00001
257 -2.9842 2.00002
258 -2.9560 2.00004
259 -2.9511 2.00004
260 -2.9341 2.00007
261 -2.9128 2.00014
262 -2.9002 2.00019
263 -2.8763 2.00037
264 -2.8583 2.00059
265 -2.8397 2.00094
266 -2.7938 2.00274
267 -2.7538 2.00627
268 -2.7425 2.00778
269 -2.6786 2.02268
270 -2.6611 2.02897
271 -2.6477 2.03437
272 -2.5952 2.05802
273 -2.5460 2.07091
274 -2.5321 2.06922
275 -2.4920 2.03912
276 -2.4859 2.03021
277 -2.4530 1.95710
278 -2.4254 1.85784
279 -2.4034 1.75145
280 -2.3914 1.68315
281 2.7039 -0.00000
282 3.1095 0.00000
283 3.5840 0.00000
284 3.9809 0.00000
285 4.3615 0.00000
286 4.3773 0.00000
287 4.4636 0.00000
288 4.5587 0.00000
289 4.6766 0.00000
290 4.8772 0.00000
291 4.9407 0.00000
292 5.0299 0.00000
293 5.0918 0.00000
294 5.2431 0.00000
295 5.2932 0.00000
296 5.3450 0.00000
297 5.4108 0.00000
298 5.4514 0.00000
299 5.4975 0.00000
300 5.5634 0.00000
301 5.5812 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57551.88276 57760.67749-69154.61052 10.81522 299.50359 -236.22894
Hartree 67699.88547 67474.95273-56999.31612 30.93213 291.18796 -115.59338
E(xc) -2610.74562 -2608.57732 -2610.41948 0.90163 -0.06449 -0.46057
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Kinetic 10563.45119 10453.38002 10426.32087 -8.01597 3.54436 40.77971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.8227850 -26.5914547 -45.2705298 6.2159034 0.9244420 -0.4725602
in kB -12.1164702 -19.1522728 -32.6057205 4.4769525 0.6658216 -0.3403575
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.889E+02 -.865E+02 0.434E+02 0.774E-12 0.256E-12 0.142E-12 0.889E+02 0.865E+02 -.434E+02 -.143E-02 -.687E-03 0.940E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.034225 0.035138 0.028395
3.58065 1.22216 7.20237 -0.056607 -0.052154 0.033266
2.96561 0.87220 14.27662 0.002521 -0.038410 0.113556
0.91763 3.88766 3.51309 -0.024810 -0.005903 0.097940
0.84938 3.73618 10.84339 -0.223035 0.286249 -0.656620
3.36384 3.62790 5.36278 0.019418 0.005878 0.081159
3.31479 3.41642 12.58534 0.123844 0.115537 0.036165
1.19462 6.16473 8.95528 -0.038096 -0.140800 0.124911
3.63807 6.09720 7.19090 0.026936 0.020212 0.112252
3.10293 5.82931 14.40261 0.292852 0.212905 0.441455
1.04515 8.74535 3.44062 0.021302 -0.004670 0.105080
0.79931 8.55019 10.86674 0.239200 -0.068263 -0.064224
3.44327 8.50887 5.35962 -0.005911 -0.042569 0.113458
3.30697 8.19731 12.62123 -0.009384 -0.040875 -0.052699
6.02722 1.70194 9.06670 0.055354 -0.085178 -0.211209
8.41137 0.97806 7.22696 0.068115 0.005401 0.020074
7.91702 1.18765 14.44355 0.010811 0.059840 0.071277
5.75312 3.60997 3.48643 0.009893 0.016781 0.099870
5.78579 4.15253 10.80634 -0.173226 0.868790 -0.285336
8.19149 3.40094 5.38287 0.023637 0.002082 0.095075
8.10428 3.44737 12.56132 -0.086553 -0.002497 0.030005
6.09912 6.62892 9.02959 -0.067749 -0.056647 0.134954
8.47371 5.90592 7.15372 -0.008715 0.036852 0.092117
7.95605 6.40878 15.29491 -0.224355 -0.186837 0.083940
5.82431 8.48726 3.46446 -0.004645 0.016171 0.099356
5.68854 9.02657 10.85883 0.380796 -0.654196 0.554721
8.28989 8.29991 5.31138 0.006992 -0.008179 0.138630
8.13340 8.34642 12.77188 -0.030270 0.019065 -0.009517
9.39866 3.78871 15.23791 -0.114485 -0.018929 0.064613
5.31134 2.09830 15.30260 0.081668 0.218380 0.211929
6.05915 4.73146 16.90037 0.666538 -0.569932 0.031826
0.63546 0.18203 2.42785 -0.013134 -0.007003 -0.035023
0.73207 0.31376 10.27931 -0.123845 0.011754 -0.087572
2.87554 2.37976 6.29488 -0.006881 0.045389 -0.026754
2.99976 1.83703 12.95374 -0.014415 0.052124 -0.046951
1.44258 2.65182 2.52740 0.007446 0.004171 -0.046075
1.45982 2.72874 9.72879 -0.024118 -0.081147 -0.035294
4.01271 4.80434 6.28263 0.006619 -0.112474 -0.063297
3.44594 4.30588 13.95532 0.008914 0.228865 0.208475
4.47080 3.04400 4.31939 0.061796 -0.023096 -0.057618
4.30768 3.68722 11.26732 -0.554537 -0.677990 1.422035
2.10813 4.27747 4.56105 -0.074250 0.019005 -0.061768
1.86433 3.95485 12.05614 0.002299 0.003172 0.054247
2.54297 0.71836 8.35384 0.042603 -0.000901 -0.028958
1.47033 0.73886 14.91943 0.009618 -0.000133 -0.015395
0.07447 1.44374 7.88135 -0.022723 0.025899 -0.045481
8.72925 2.25560 15.40463 0.005409 0.008852 -0.024644
0.43282 5.10407 2.57692 0.003651 -0.000932 -0.023238
0.62879 5.16990 10.11027 -0.209031 0.094499 -0.307048
2.94232 7.26556 6.29074 -0.023952 0.085301 -0.072304
3.64696 6.70221 13.12021 -0.017608 -0.074085 0.202633
1.55355 7.46494 2.50534 0.001139 -0.015051 -0.037815
1.34154 7.61766 9.66182 -0.033146 0.078646 0.043438
4.04763 9.70253 6.29233 0.016921 -0.065977 -0.049328
3.62141 9.18793 13.87342 0.001890 0.029815 0.010204
4.58206 7.92083 4.35471 0.068056 0.006701 -0.049855
4.22387 8.51366 11.33720 0.402202 0.271178 -0.475481
2.21342 9.14452 4.50882 -0.073552 0.020279 -0.062612
1.76016 8.45956 12.17834 0.016834 -0.003048 0.029273
2.63791 5.65983 8.40368 0.022884 0.019100 -0.057211
0.21787 6.29261 7.66720 0.001675 0.043509 -0.059084
9.11314 5.32348 15.85761 0.030059 0.014018 0.011553
5.37499 9.65934 2.45523 0.032779 -0.019396 -0.032726
5.54627 0.81586 10.35004 0.081650 -0.049514 0.238607
7.90330 1.93310 6.01566 -0.023633 0.068387 -0.036498
7.61023 1.95081 13.02015 0.013499 0.004501 -0.014777
6.27660 2.34148 2.54339 -0.002427 -0.010327 -0.039816
6.35765 3.19769 9.61702 0.055893 -0.050988 0.185612
8.50401 4.36893 6.64983 -0.002490 -0.110436 -0.090226
8.90645 4.19344 13.73712 0.013276 0.022412 -0.045314
9.43985 3.24281 4.36181 0.098124 -0.017556 -0.079130
9.16057 3.21527 11.41894 1.195422 -0.281526 -1.811701
6.91752 3.98328 4.56456 -0.073889 0.021105 -0.058086
6.81824 4.26040 12.05951 -0.015662 0.006127 -0.013508
7.33201 0.98390 8.43668 -0.096927 0.029890 0.057361
6.51128 0.93014 15.26292 -0.013506 -0.010772 -0.005561
4.89063 1.84584 7.92346 0.034082 0.015215 0.045273
3.84788 1.43750 15.54244 -0.098820 -0.088494 -0.059070
5.33828 4.79881 2.48351 0.016923 0.010741 -0.053782
5.66636 5.67604 10.26968 -0.177738 0.021462 -0.315155
7.98832 6.81285 5.89714 -0.019084 0.074414 -0.070399
8.02470 7.00935 13.74744 0.018940 0.012897 -0.038410
6.31671 7.20436 2.52549 0.008634 -0.002069 -0.034755
6.25662 8.12866 9.63391 -0.011421 0.110572 -0.061160
8.60621 9.23844 6.60336 0.005287 -0.081332 -0.069022
8.62743 9.53499 13.90096 0.010857 0.003324 0.002602
9.53717 8.16664 4.29089 0.096627 -0.003901 -0.077643
9.06503 8.10797 11.39279 -0.816523 0.192834 1.810036
7.01990 8.89665 4.49628 -0.083833 0.052853 -0.081733
6.69718 8.85635 12.17072 -0.016671 0.003641 0.002275
7.50172 6.09504 8.43550 0.009059 -0.019078 -0.035971
6.57600 5.54409 15.54033 -0.327542 0.147863 0.307372
5.00684 6.67406 7.83667 -0.035181 0.013122 -0.087822
3.87615 6.05803 15.85798 0.414086 -2.020983 -2.631903
5.52681 3.23713 16.42274 -0.251746 0.636016 0.156897
5.31179 2.70661 13.77531 -0.039233 0.000483 -0.095735
8.10250 7.62478 16.38422 0.034057 0.046711 0.048866
1.17844 3.55453 15.74002 0.050795 0.000102 -0.006343
1.55904 6.34362 14.56213 -0.039580 -0.024600 -0.014502
7.39369 4.20058 17.76404 0.175713 0.449983 0.185089
5.12544 5.60425 17.97979 0.908944 -0.822299 1.870018
0.94317 1.12583 2.52410 -0.000784 -0.006325 0.006818
1.88421 2.93589 1.71068 0.006664 -0.012276 0.021917
0.87289 5.99837 2.57787 -0.000660 -0.009156 0.012352
1.98471 7.71363 1.67129 0.001041 -0.009262 0.036298
5.71013 0.85173 2.54231 0.001071 -0.015730 -0.010878
6.65283 2.60701 1.68821 0.002193 -0.006788 0.027786
5.71277 5.72099 2.54868 0.005408 -0.007773 0.010049
6.70632 7.45709 1.67235 0.008180 -0.011398 0.033172
5.98130 2.27511 13.19998 0.016488 -0.002564 -0.012301
0.79263 0.18204 14.48621 -0.004960 0.004320 -0.000427
7.50494 8.38621 16.29399 0.009177 0.006871 -0.001885
1.41891 2.60358 15.75546 0.006066 -0.001466 -0.001055
1.03583 6.01654 15.32173 -0.038553 0.021830 0.019693
8.11370 4.84146 17.94407 -0.381227 -0.199196 -0.103220
5.40005 5.40477 18.95883 -0.529604 0.381576 -2.392484
3.64143 6.70542 16.48084 -0.675878 1.592268 1.455434
-----------------------------------------------------------------------------------
total drift: -0.021903 -0.016356 0.012420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3299347669 eV
energy without entropy= -846.4791846964 energy(sigma->0) = -846.37968474
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volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.472 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.968 0.485 2.078
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 0.999 0.527 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.008
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.892 0.433 1.924
29 0.622 0.947 0.466 2.035
30 0.626 0.977 0.497 2.099
31 0.614 0.915 0.438 1.966
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.993 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.986 0.006 4.231
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.949 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.966 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.244
92 1.239 2.960 0.006 4.205
93 1.230 3.008 0.005 4.243
94 1.238 2.987 0.010 4.235
95 1.228 2.993 0.004 4.225
96 1.247 2.979 0.011 4.237
97 1.243 2.956 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.959 0.010 4.214
100 1.246 2.939 0.010 4.195
101 1.252 2.896 0.010 4.158
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.151 0.006 0.000 0.157
116 0.137 0.004 0.000 0.142
117 0.165 0.007 0.001 0.173
--------------------------------------------------
tot 108.13 239.18 16.06 363.37
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1078.289
User time (sec): 865.933
System time (sec): 212.355
Elapsed time (sec): 1078.531
Maximum memory used (kb): 948804.
Average memory used (kb): N/A
Minor page faults: 334761
Major page faults: 0
Voluntary context switches: 26310