./iterations/neb0_image09_iter24_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 03:28:30
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 1.64 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.68
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 0.599 0.615- 39 1.62 99 1.63 51 1.64 94 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 51 1.61 57 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 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 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 0.814 0.657 0.653- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.218 0.654- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.626 0.484 0.721- 95 1.63 100 1.63 92 1.65 101 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 0.307 0.189 0.553- 3 1.64 7 1.66
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 0.443 0.596- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.68
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.192 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 1.64
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.375 0.688 0.561- 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 0.934 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 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 0.097 0.652- 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 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 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 0.671 0.572 0.664- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.675- 117 0.97 10 1.64
95 0.562 0.337 0.701- 30 1.61 31 1.63
96 0.545 0.277 0.588- 110 0.98 30 1.65
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 0.159 0.651 0.622- 114 0.98 10 1.63
100 0.757 0.434 0.760- 115 0.97 31 1.63
101 0.526 0.572 0.767- 116 0.98 31 1.68
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 0.018 0.618- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.107 0.618 0.654- 99 0.98
115 0.829 0.500 0.766- 100 0.97
116 0.551 0.557 0.807- 101 0.98
117 0.372 0.686 0.704- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304481740 0.089548710 0.609386460
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341142250 0.351788190 0.537792490
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317779530 0.598850950 0.614642320
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339499040 0.840930030 0.538725490
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812307900 0.122077580 0.616704120
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831613160 0.353822840 0.536184050
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814040420 0.656962370 0.653131740
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834594790 0.856464010 0.545251640
0.964431190 0.388860340 0.650544050
0.544621860 0.217900980 0.653618080
0.625615200 0.483595240 0.721397320
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307465960 0.189285460 0.552971420
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354070720 0.442798830 0.596056840
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191614300 0.405928430 0.514750500
0.260968990 0.073721060 0.356579720
0.150863160 0.075541210 0.636852430
0.007642540 0.148162020 0.336411780
0.895776440 0.231696820 0.657661380
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374631220 0.688473830 0.560562960
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371846040 0.943057820 0.592040630
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180775620 0.867846670 0.519845950
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933620010 0.545841540 0.677109540
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781169090 0.200197340 0.555819450
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914350510 0.430369000 0.586334580
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699666920 0.437306860 0.514742470
0.752439570 0.100971920 0.360115750
0.667581440 0.096973250 0.651698920
0.501895550 0.189427200 0.338209490
0.395245910 0.147617150 0.663393570
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823840660 0.718897200 0.586940790
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885344250 0.978778510 0.593438220
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687236880 0.908872090 0.519503820
0.769855280 0.625497020 0.360065400
0.671141810 0.572365900 0.664399760
0.513820880 0.684917630 0.334504850
0.399458150 0.618827900 0.675163840
0.561871220 0.336913620 0.700637760
0.544520000 0.277216520 0.587696720
0.831656130 0.782253890 0.699361170
0.120897690 0.364911420 0.671860910
0.159383140 0.650654880 0.621766470
0.756561620 0.434377960 0.759919570
0.525520500 0.572397130 0.766528260
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
0.613878100 0.233069190 0.563295160
0.081258980 0.018398620 0.618358480
0.770269600 0.860376050 0.695462460
0.145875610 0.267382020 0.672635540
0.106505940 0.617621810 0.654458770
0.829006560 0.500414350 0.766219560
0.551300260 0.557442690 0.806681010
0.372040330 0.685693220 0.703663830
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
0.30448174 0.08954871 0.60938646
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34114225 0.35178819 0.53779249
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31777953 0.59885095 0.61464232
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33949904 0.84093003 0.53872549
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81230790 0.12207758 0.61670412
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161316 0.35382284 0.53618405
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81404042 0.65696237 0.65313174
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83459479 0.85646401 0.54525164
0.96443119 0.38886034 0.65054405
0.54462186 0.21790098 0.65361808
0.62561520 0.48359524 0.72139732
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30746596 0.18928546 0.55297142
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35407072 0.44279883 0.59605684
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19161430 0.40592843 0.51475050
0.26096899 0.07372106 0.35657972
0.15086316 0.07554121 0.63685243
0.00764254 0.14816202 0.33641178
0.89577644 0.23169682 0.65766138
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37463122 0.68847383 0.56056296
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37184604 0.94305782 0.59204063
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18077562 0.86784667 0.51984595
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93362001 0.54584154 0.67710954
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78116909 0.20019734 0.55581945
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91435051 0.43036900 0.58633458
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966692 0.43730686 0.51474247
0.75243957 0.10097192 0.36011575
0.66758144 0.09697325 0.65169892
0.50189555 0.18942720 0.33820949
0.39524591 0.14761715 0.66339357
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82384066 0.71889720 0.58694079
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88534425 0.97877851 0.59343822
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68723688 0.90887209 0.51950382
0.76985528 0.62549702 0.36006540
0.67114181 0.57236590 0.66439976
0.51382088 0.68491763 0.33450485
0.39945815 0.61882790 0.67516384
0.56187122 0.33691362 0.70063776
0.54452000 0.27721652 0.58769672
0.83165613 0.78225389 0.69936117
0.12089769 0.36491142 0.67186091
0.15938314 0.65065488 0.62176647
0.75656162 0.43437796 0.75991957
0.52552050 0.57239713 0.76652826
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
0.61387810 0.23306919 0.56329516
0.08125898 0.01839862 0.61835848
0.77026960 0.86037605 0.69546246
0.14587561 0.26738202 0.67263554
0.10650594 0.61762181 0.65445877
0.82900656 0.50041435 0.76621956
0.55130026 0.55744269 0.80668101
0.37204033 0.68569322 0.70366383
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96696751 0.87259129 14.27651098
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32419925 3.42793670 12.59923036
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09654543 5.83539529 14.39964359
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30818729 8.19429131 12.62108839
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91538812 1.18956300 14.44794678
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10350475 3.44776298 12.56154834
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93227035 6.40165156 15.30136140
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13255870 8.34565938 12.77398094
9.39772613 3.78917959 15.24073783
5.30696968 2.12329688 15.31275522
6.09619471 4.71230677 16.90066557
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99604670 1.84445809 12.95483748
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45017840 4.31477350 13.96422891
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86715106 3.95549652 12.05940999
2.54296535 0.71836160 8.35383557
1.47005891 0.73609772 14.91997494
0.07447136 1.44373813 7.88134753
8.72873228 2.25772796 15.40748036
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.65052649 6.70870931 13.13268965
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62338680 9.18945718 13.87013843
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76153549 8.45657566 12.17878457
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09749214 5.31885464 15.86310563
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61196159 1.95078694 13.02156021
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90972396 4.19365325 13.73645891
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81777836 4.26125798 12.05922187
7.33201195 0.98390270 8.43667655
6.50512718 0.94493838 15.26779375
4.89063085 1.84583925 7.92346370
3.85140263 1.43842875 15.54177227
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02776702 7.00516436 13.75066101
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62707768 9.53753101 13.90288072
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69665607 8.85634048 12.17076925
7.50171620 6.09504312 8.43549697
6.53982056 5.57731649 15.56534497
5.00683508 6.67405656 7.83667258
3.89244804 6.03005708 15.81752239
5.47505297 3.28299413 16.41431724
5.30597713 2.70128648 13.76837069
8.10392346 7.62253223 16.38440970
1.17806578 3.55581365 15.74014240
1.55308032 6.34018936 14.56654589
7.37217852 4.23271784 17.80315251
5.12083992 5.57762080 17.95797879
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
5.98182465 2.27110077 13.19669875
0.79181350 0.17928204 14.48670459
7.50575347 8.38377955 16.29307196
1.42145862 2.60545597 15.75829019
1.03782796 6.01830456 15.33245064
8.07810520 4.87619756 17.95074666
5.37204615 5.43189995 18.89866456
3.62528003 6.68161416 16.48521104
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1348
Maximum index for augmentation-charges 1355 (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) : 0.4235748E+04 (-0.2386185E+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 = 46153.56958930
-Hartree energ DENC = -76261.19626631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84266595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01587997
eigenvalues EBANDS = -1929.54380249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.74798283 eV
energy without entropy = 4235.73210286 energy(sigma->0) = 4235.74268950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662271E+04 (-0.4561708E+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 = 46153.56958930
-Hartree energ DENC = -76261.19626631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84266595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01325088
eigenvalues EBANDS = -6591.81265823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.52350200 eV
energy without entropy = -426.53675288 energy(sigma->0) = -426.52791896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162335E+03 (-0.5140318E+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 = 46153.56958930
-Hartree energ DENC = -76261.19626631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84266595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17884737
eigenvalues EBANDS = -7108.21179786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.75704514 eV
energy without entropy = -942.93589251 energy(sigma->0) = -942.81666093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237975E+02 (-0.1233415E+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 = 46153.56958930
-Hartree energ DENC = -76261.19626631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84266595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18397943
eigenvalues EBANDS = -7120.59668068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.13679591 eV
energy without entropy = -955.32077533 energy(sigma->0) = -955.19812238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4077540E+00 (-0.4072059E+00)
number of electron 560.0000446 magnetization
augmentation part 51.8739465 magnetization
Broyden mixing:
rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01
rms(prec ) = 0.84345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -76261.19626631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84266595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18349409
eigenvalues EBANDS = -7121.00394935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54454991 eV
energy without entropy = -955.72804401 energy(sigma->0) = -955.60571461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079341E+03 (-0.4710715E+02)
number of electron 560.0000370 magnetization
augmentation part 42.2349491 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -77587.03733312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.66825751
PAW double counting = 45885.69784028 -45489.04993668
entropy T*S EENTRO = 0.06913215
eigenvalues EBANDS = -5747.24516308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61044264 eV
energy without entropy = -847.67957479 energy(sigma->0) = -847.63348669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5912306E+00 (-0.1472429E+01)
number of electron 560.0000366 magnetization
augmentation part 41.5493117 magnetization
Broyden mixing:
rms(total) = 0.14783E+01 rms(broyden)= 0.14780E+01
rms(prec ) = 0.15088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
1.2830 1.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -77805.07042946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.79130726
PAW double counting = 65474.10300131 -65077.12845422
entropy T*S EENTRO = 0.11491299
eigenvalues EBANDS = -5540.11631020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01921201 eV
energy without entropy = -847.13412500 energy(sigma->0) = -847.05751634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3206449E+00 (-0.2033575E+00)
number of electron 560.0000372 magnetization
augmentation part 41.7673111 magnetization
Broyden mixing:
rms(total) = 0.61324E+00 rms(broyden)= 0.61315E+00
rms(prec ) = 0.63241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
1.0659 1.0659 2.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -77918.90983376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.81386590
PAW double counting = 75768.37164303 -75371.41227707
entropy T*S EENTRO = 0.04413981
eigenvalues EBANDS = -5429.89286532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69856711 eV
energy without entropy = -846.74270692 energy(sigma->0) = -846.71328038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.8816231E-01 (-0.8097668E-01)
number of electron 560.0000371 magnetization
augmentation part 41.6989899 magnetization
Broyden mixing:
rms(total) = 0.15247E+00 rms(broyden)= 0.15219E+00
rms(prec ) = 0.16786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
2.4550 1.1211 1.1211 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78037.85432814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90089722
PAW double counting = 82741.43952643 -82345.02190418
entropy T*S EENTRO = 0.04570842
eigenvalues EBANDS = -5315.40706487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61040480 eV
energy without entropy = -846.65611323 energy(sigma->0) = -846.62564094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1302439E-01 (-0.1692701E-01)
number of electron 560.0000371 magnetization
augmentation part 41.6642954 magnetization
Broyden mixing:
rms(total) = 0.12664E+00 rms(broyden)= 0.12608E+00
rms(prec ) = 0.13935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
2.4970 1.2157 1.0879 0.6768 0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78066.43175628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92381103
PAW double counting = 83163.41522899 -82767.02464041
entropy T*S EENTRO = 0.05620362
eigenvalues EBANDS = -5287.82298766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59738041 eV
energy without entropy = -846.65358403 energy(sigma->0) = -846.61611495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2264697E-01 (-0.3370796E-02)
number of electron 560.0000371 magnetization
augmentation part 41.6597920 magnetization
Broyden mixing:
rms(total) = 0.76680E-01 rms(broyden)= 0.76278E-01
rms(prec ) = 0.88807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.5370 1.6597 1.0054 0.9624 0.9624 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78078.24810422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13669037
PAW double counting = 83092.96249480 -82696.53608257
entropy T*S EENTRO = 0.07784363
eigenvalues EBANDS = -5276.25433575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57473344 eV
energy without entropy = -846.65257707 energy(sigma->0) = -846.60068132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.2518079E-01 (-0.4667354E-03)
number of electron 560.0000372 magnetization
augmentation part 41.6629192 magnetization
Broyden mixing:
rms(total) = 0.55874E-01 rms(broyden)= 0.55690E-01
rms(prec ) = 0.79313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.3718 2.2739 1.0249 1.0249 0.7911 0.7911 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78094.11265170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35062521
PAW double counting = 82742.15938435 -82345.65053758
entropy T*S EENTRO = 0.11810214
eigenvalues EBANDS = -5260.70123537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54955265 eV
energy without entropy = -846.66765479 energy(sigma->0) = -846.58892003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.6399173E-02 (-0.1167801E-01)
number of electron 560.0000369 magnetization
augmentation part 41.6607997 magnetization
Broyden mixing:
rms(total) = 0.87229E-01 rms(broyden)= 0.86689E-01
rms(prec ) = 0.10169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.4960 2.0159 0.9524 0.9524 0.9206 0.9206 0.4963 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78100.11436383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39473517
PAW double counting = 82610.33577969 -82213.80415322
entropy T*S EENTRO = 0.13174763
eigenvalues EBANDS = -5254.77365920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54315348 eV
energy without entropy = -846.67490111 energy(sigma->0) = -846.58706936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.7079490E-02 (-0.2684528E-02)
number of electron 560.0000370 magnetization
augmentation part 41.6608664 magnetization
Broyden mixing:
rms(total) = 0.38229E-01 rms(broyden)= 0.37849E-01
rms(prec ) = 0.47634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.4799 2.2965 1.0326 1.0326 0.9433 0.9433 0.4924 0.3076 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78106.80448650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44563310
PAW double counting = 82602.86379832 -82206.32061002
entropy T*S EENTRO = 0.13379371
eigenvalues EBANDS = -5248.14096290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53607399 eV
energy without entropy = -846.66986770 energy(sigma->0) = -846.58067189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5331500E-03 (-0.1803625E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6618772 magnetization
Broyden mixing:
rms(total) = 0.62893E-01 rms(broyden)= 0.62672E-01
rms(prec ) = 0.78865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
2.5219 2.0775 1.1309 1.1309 1.0355 0.9020 0.4693 0.4525 0.4525 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78115.38410885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51217674
PAW double counting = 82507.00870781 -82110.44004075
entropy T*S EENTRO = 0.13812065
eigenvalues EBANDS = -5239.65822303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53660714 eV
energy without entropy = -846.67472779 energy(sigma->0) = -846.58264736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.3067191E-02 (-0.9347713E-03)
number of electron 560.0000370 magnetization
augmentation part 41.6596804 magnetization
Broyden mixing:
rms(total) = 0.42363E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.51888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
2.5601 2.3140 1.1922 1.1922 1.0118 1.0118 0.6099 0.6099 0.4327 0.3900
0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78120.03340021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53801094
PAW double counting = 82511.64951893 -82115.07950626
entropy T*S EENTRO = 0.13864098
eigenvalues EBANDS = -5235.03356462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53353995 eV
energy without entropy = -846.67218092 energy(sigma->0) = -846.57975361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.7414450E-03 (-0.4868588E-03)
number of electron 560.0000370 magnetization
augmentation part 41.6593749 magnetization
Broyden mixing:
rms(total) = 0.25749E-01 rms(broyden)= 0.25714E-01
rms(prec ) = 0.33293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.6875 2.6064 1.2546 1.2546 1.0658 1.0658 0.7217 0.7217 0.4572 0.4290
0.4290 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78131.42448124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60122879
PAW double counting = 82433.31418715 -82036.72026901
entropy T*S EENTRO = 0.14092627
eigenvalues EBANDS = -5223.73115077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53279850 eV
energy without entropy = -846.67372478 energy(sigma->0) = -846.57977393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1230397E-02 (-0.4748768E-03)
number of electron 560.0000370 magnetization
augmentation part 41.6594304 magnetization
Broyden mixing:
rms(total) = 0.20547E-01 rms(broyden)= 0.20512E-01
rms(prec ) = 0.27371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
2.7435 2.5571 1.4586 1.4586 1.0722 1.0722 0.7381 0.7381 0.4501 0.4501
0.4849 0.4849 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78140.09195011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63593919
PAW double counting = 82367.61589207 -81971.00362871
entropy T*S EENTRO = 0.14280421
eigenvalues EBANDS = -5215.11984585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53402890 eV
energy without entropy = -846.67683311 energy(sigma->0) = -846.58163031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) :-0.1603110E-02 (-0.3002264E-03)
number of electron 560.0000370 magnetization
augmentation part 41.6598867 magnetization
Broyden mixing:
rms(total) = 0.12413E-01 rms(broyden)= 0.12209E-01
rms(prec ) = 0.16254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
3.1064 2.5810 1.6394 1.6394 1.0961 1.0961 0.8496 0.8496 0.5704 0.5704
0.4358 0.4358 0.4237 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78145.29800858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64365536
PAW double counting = 82386.16769376 -81989.55317545
entropy T*S EENTRO = 0.14238148
eigenvalues EBANDS = -5209.92493888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53563201 eV
energy without entropy = -846.67801349 energy(sigma->0) = -846.58309251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3342942E-02 (-0.1883277E-03)
number of electron 560.0000370 magnetization
augmentation part 41.6601584 magnetization
Broyden mixing:
rms(total) = 0.11156E-01 rms(broyden)= 0.11122E-01
rms(prec ) = 0.13487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
3.6364 2.5899 1.6204 1.4806 1.4806 1.0563 0.9418 0.9418 0.8591 0.5562
0.5562 0.4364 0.4364 0.4077 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78153.24278072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66411674
PAW double counting = 82393.83762262 -81997.21874952
entropy T*S EENTRO = 0.14446511
eigenvalues EBANDS = -5202.01040949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53897495 eV
energy without entropy = -846.68344006 energy(sigma->0) = -846.58712999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2580516E-02 (-0.1379436E-03)
number of electron 560.0000370 magnetization
augmentation part 41.6599485 magnetization
Broyden mixing:
rms(total) = 0.84965E-02 rms(broyden)= 0.84461E-02
rms(prec ) = 0.11062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
3.9245 2.6081 1.7492 1.7492 1.3574 1.0981 0.9500 0.9500 0.7819 0.7819
0.5230 0.5230 0.4365 0.4365 0.4182 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78158.41655424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68057813
PAW double counting = 82407.07262773 -82010.45489958
entropy T*S EENTRO = 0.14579065
eigenvalues EBANDS = -5196.85585845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54155547 eV
energy without entropy = -846.68734612 energy(sigma->0) = -846.59015235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1210525E-02 (-0.6368808E-04)
number of electron 560.0000370 magnetization
augmentation part 41.6591521 magnetization
Broyden mixing:
rms(total) = 0.10809E-01 rms(broyden)= 0.10791E-01
rms(prec ) = 0.14074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
3.8238 2.5925 1.6220 1.6220 1.5549 1.1265 1.0390 1.0390 0.7234 0.7234
0.6818 0.6184 0.6184 0.4370 0.4370 0.4115 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78160.05195801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68557346
PAW double counting = 82410.82382362 -82014.20734821
entropy T*S EENTRO = 0.14550937
eigenvalues EBANDS = -5195.22512653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54276599 eV
energy without entropy = -846.68827537 energy(sigma->0) = -846.59126912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.5697772E-03 (-0.4552741E-04)
number of electron 560.0000370 magnetization
augmentation part 41.6592443 magnetization
Broyden mixing:
rms(total) = 0.39941E-02 rms(broyden)= 0.39059E-02
rms(prec ) = 0.47634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
4.7173 2.6142 2.4058 1.7093 1.7093 1.0387 1.0387 0.9288 0.9288 0.8096
0.8096 0.8014 0.5487 0.5487 0.4385 0.4385 0.4122 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78160.98111471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68473566
PAW double counting = 82427.77570028 -82031.16083588
entropy T*S EENTRO = 0.14502213
eigenvalues EBANDS = -5194.29360354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54333577 eV
energy without entropy = -846.68835790 energy(sigma->0) = -846.59167648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1454804E-02 (-0.3016406E-04)
number of electron 560.0000370 magnetization
augmentation part 41.6592491 magnetization
Broyden mixing:
rms(total) = 0.35625E-02 rms(broyden)= 0.35475E-02
rms(prec ) = 0.40491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
5.6083 2.6909 2.4459 1.6213 1.6213 1.1214 1.1214 0.9724 0.9724 0.9678
0.7724 0.7724 0.7352 0.5478 0.5478 0.4381 0.4381 0.4124 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78163.56308246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68998603
PAW double counting = 82441.47086151 -82044.85882355
entropy T*S EENTRO = 0.14528367
eigenvalues EBANDS = -5191.71577606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54479058 eV
energy without entropy = -846.69007424 energy(sigma->0) = -846.59321846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.4467117E-03 (-0.1102978E-04)
number of electron 560.0000370 magnetization
augmentation part 41.6590004 magnetization
Broyden mixing:
rms(total) = 0.13106E-02 rms(broyden)= 0.12968E-02
rms(prec ) = 0.16194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
6.1377 2.6902 2.4233 1.5651 1.5651 1.4633 1.0427 1.0427 1.0064 1.0064
0.7381 0.7381 0.8088 0.8088 0.5461 0.5461 0.4382 0.4382 0.4123 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78164.43226778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69188043
PAW double counting = 82442.62077532 -82046.00979373
entropy T*S EENTRO = 0.14531871
eigenvalues EBANDS = -5190.84791054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54523729 eV
energy without entropy = -846.69055600 energy(sigma->0) = -846.59367686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.2801387E-03 (-0.4135946E-05)
number of electron 560.0000370 magnetization
augmentation part 41.6590856 magnetization
Broyden mixing:
rms(total) = 0.12648E-02 rms(broyden)= 0.12587E-02
rms(prec ) = 0.15404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
6.8597 2.8984 2.5116 1.8924 1.6271 1.6271 0.9708 0.9708 0.9732 0.9732
0.9478 0.9478 0.7200 0.7200 0.7880 0.5455 0.5455 0.4382 0.4382 0.4123
0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78164.90412565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69156946
PAW double counting = 82440.80293738 -82044.19188583
entropy T*S EENTRO = 0.14540122
eigenvalues EBANDS = -5190.37617429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54551743 eV
energy without entropy = -846.69091864 energy(sigma->0) = -846.59398450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2048254E-03 (-0.1695544E-05)
number of electron 560.0000370 magnetization
augmentation part 41.6591012 magnetization
Broyden mixing:
rms(total) = 0.92124E-03 rms(broyden)= 0.91426E-03
rms(prec ) = 0.11018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
7.3503 2.9344 2.3928 2.1482 1.6422 1.6422 1.0501 1.0501 1.0596 1.0596
1.0018 1.0018 0.7451 0.7451 0.7395 0.7395 0.5450 0.5450 0.4382 0.4382
0.4122 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78165.13707098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69077042
PAW double counting = 82441.31432615 -82044.70367697
entropy T*S EENTRO = 0.14521537
eigenvalues EBANDS = -5190.14204654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54572225 eV
energy without entropy = -846.69093762 energy(sigma->0) = -846.59412738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7051653E-04 (-0.1011522E-05)
number of electron 560.0000370 magnetization
augmentation part 41.6591253 magnetization
Broyden mixing:
rms(total) = 0.52430E-03 rms(broyden)= 0.52233E-03
rms(prec ) = 0.65310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
7.5646 3.3371 2.5833 2.0716 1.8655 1.3336 1.3336 0.9965 0.9965 1.1455
1.0236 1.0236 1.0365 0.7508 0.7508 0.6736 0.6736 0.5452 0.5452 0.4382
0.4382 0.4122 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78165.25577159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69094451
PAW double counting = 82440.07037608 -82043.45954242
entropy T*S EENTRO = 0.14523045
eigenvalues EBANDS = -5190.02379010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54579277 eV
energy without entropy = -846.69102322 energy(sigma->0) = -846.59420292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5472878E-04 (-0.5185313E-06)
number of electron 560.0000370 magnetization
augmentation part 41.6591248 magnetization
Broyden mixing:
rms(total) = 0.57625E-03 rms(broyden)= 0.57467E-03
rms(prec ) = 0.75098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
7.8601 3.8829 2.7331 2.3574 1.7391 1.5268 1.5268 1.0109 1.0109 1.1030
1.1030 1.1021 0.9952 0.9952 0.7459 0.7459 0.6722 0.6722 0.5451 0.5451
0.4382 0.4382 0.4122 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78165.28049805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69094588
PAW double counting = 82439.89691961 -82043.28592439
entropy T*S EENTRO = 0.14515848
eigenvalues EBANDS = -5189.99920933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54584750 eV
energy without entropy = -846.69100598 energy(sigma->0) = -846.59423366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1582105E-04 (-0.3960282E-06)
number of electron 560.0000370 magnetization
augmentation part 41.6591010 magnetization
Broyden mixing:
rms(total) = 0.27382E-03 rms(broyden)= 0.26919E-03
rms(prec ) = 0.29474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
7.8709 3.9531 2.6644 2.3389 2.3389 1.4994 1.4994 1.0218 1.0218 1.1188
1.1188 1.0591 1.0591 0.7475 0.7475 0.8649 0.8649 0.2185 0.4382 0.4382
0.4122 0.5453 0.5453 0.6423 0.6423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78165.28326870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69127231
PAW double counting = 82439.71551686 -82043.10437308
entropy T*S EENTRO = 0.14516224
eigenvalues EBANDS = -5189.99693325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54586332 eV
energy without entropy = -846.69102556 energy(sigma->0) = -846.59425073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3305686E-05 (-0.1172605E-06)
number of electron 560.0000370 magnetization
augmentation part 41.6591010 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.56958930
-Hartree energ DENC = -78165.27249459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69108140
PAW double counting = 82439.78133405 -82043.17014164
entropy T*S EENTRO = 0.14515996
eigenvalues EBANDS = -5190.00756609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54586662 eV
energy without entropy = -846.69102658 energy(sigma->0) = -846.59425328
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.0878 2 -90.1039 3 -90.1495 4 -89.9145 5 -89.9731
6 -90.0995 7 -90.2966 8 -90.0407 9 -90.0604 10 -89.6580
11 -89.9141 12 -90.2255 13 -90.0975 14 -90.0261 15 -90.2125
16 -90.0645 17 -90.9642 18 -89.9184 19 -90.1766 20 -90.0680
21 -90.2558 22 -90.0104 23 -89.9926 24 -90.5571 25 -89.9192
26 -90.3359 27 -90.0793 28 -91.0677 29 -90.6699 30 -90.4090
31 -90.1578 32 -75.4683 33 -76.0884 34 -75.9791 35 -76.0202
36 -76.4637 37 -75.9311 38 -75.9748 39 -75.6985 40 -75.9805
41 -76.1043 42 -76.0018 43 -75.7238 44 -75.9636 45 -76.2471
46 -75.9375 47 -76.5019 48 -75.4509 49 -75.9357 50 -75.9352
51 -75.8746 52 -76.4502 53 -76.0504 54 -75.9916 55 -76.1053
56 -75.9881 57 -76.0908 58 -75.9981 59 -76.1505 60 -75.9344
61 -75.9041 62 -76.3633 63 -75.4571 64 -76.2535 65 -75.9410
66 -76.7042 67 -76.4970 68 -76.1950 69 -75.9423 70 -76.4008
71 -76.0003 72 -76.1920 73 -75.9941 74 -76.3446 75 -76.0071
76 -76.5088 77 -76.0562 78 -76.1718 79 -75.4554 80 -75.8780
81 -75.9231 82 -76.3854 83 -76.5012 84 -75.9879 85 -75.9709
86 -76.7432 87 -76.0103 88 -76.3309 89 -76.0065 90 -76.2407
91 -75.9452 92 -76.0922 93 -75.9585 94 -75.7615 95 -76.2950
96 -76.1846 97 -76.1380 98 -76.1569 99 -75.7312 100 -75.9248
101 -75.7976 102 -38.9486 103 -40.6950 104 -38.9617 105 -40.6733
106 -38.9308 107 -40.7227 108 -38.9491 109 -40.7277 110 -40.1844
111 -40.2168 112 -40.3958 113 -39.9981 114 -39.7683 115 -40.2877
116 -39.9834 117 -40.0143
E-fermi : -2.2986 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2021 2.00000
2 -21.6771 2.00000
3 -21.6166 2.00000
4 -21.5221 2.00000
5 -21.5059 2.00000
6 -21.3870 2.00000
7 -21.3698 2.00000
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103 -8.4049 2.00000
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194 -4.4055 2.00000
195 -4.4023 2.00000
196 -4.3905 2.00000
197 -4.3510 2.00000
198 -4.3389 2.00000
199 -4.3205 2.00000
200 -4.2739 2.00000
201 -4.2479 2.00000
202 -4.2075 2.00000
203 -4.1754 2.00000
204 -4.1535 2.00000
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206 -4.1217 2.00000
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215 -3.8829 2.00000
216 -3.8590 2.00000
217 -3.8325 2.00000
218 -3.8020 2.00000
219 -3.7779 2.00000
220 -3.7634 2.00000
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224 -3.6843 2.00000
225 -3.6529 2.00000
226 -3.6270 2.00000
227 -3.6084 2.00000
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230 -3.5626 2.00000
231 -3.5534 2.00000
232 -3.5451 2.00000
233 -3.5360 2.00000
234 -3.4961 2.00000
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236 -3.4167 2.00000
237 -3.4105 2.00000
238 -3.3961 2.00000
239 -3.3766 2.00000
240 -3.3607 2.00000
241 -3.3543 2.00000
242 -3.3173 2.00000
243 -3.2892 2.00000
244 -3.2703 2.00000
245 -3.2403 2.00000
246 -3.2150 2.00000
247 -3.1904 2.00000
248 -3.1648 2.00000
249 -3.1522 2.00000
250 -3.1450 2.00000
251 -3.1158 2.00000
252 -3.0890 2.00000
253 -3.0718 2.00000
254 -3.0490 2.00000
255 -3.0116 2.00001
256 -3.0001 2.00001
257 -2.9905 2.00001
258 -2.9568 2.00003
259 -2.9522 2.00004
260 -2.9383 2.00006
261 -2.9235 2.00009
262 -2.9059 2.00015
263 -2.8770 2.00034
264 -2.8597 2.00053
265 -2.8464 2.00074
266 -2.8369 2.00094
267 -2.7576 2.00550
268 -2.7412 2.00758
269 -2.6930 2.01749
270 -2.6685 2.02520
271 -2.6529 2.03109
272 -2.6026 2.05348
273 -2.5449 2.07090
274 -2.5375 2.07062
275 -2.4953 2.04664
276 -2.4806 2.02626
277 -2.4502 1.95700
278 -2.4252 1.86871
279 -2.4014 1.75552
280 -2.3891 1.68592
281 2.6885 -0.00000
282 3.1138 0.00000
283 3.6558 0.00000
284 4.0404 0.00000
285 4.3703 0.00000
286 4.3873 0.00000
287 4.4527 0.00000
288 4.5797 0.00000
289 4.6562 0.00000
290 4.8488 0.00000
291 4.9942 0.00000
292 5.0567 0.00000
293 5.1033 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Ewald 57549.76179 57712.87438-69109.25560 20.61189 288.15614 -213.74672
Hartree 67685.67708 67433.20726-56953.64285 31.65184 286.19990 -102.73977
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.911E+02 -.857E+02 0.458E+02 0.284E-13 -.142E-12 0.327E-11 0.911E+02 0.857E+02 -.458E+02 0.171E-02 -.194E-02 0.641E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.029414 0.042438 0.021662
3.58065 1.22216 7.20237 -0.060955 -0.052792 0.029325
2.96697 0.87259 14.27651 0.013685 0.010892 0.095398
0.91763 3.88766 3.51309 -0.026071 -0.007246 0.094295
0.84938 3.73618 10.84339 -0.083697 0.285923 -0.530980
3.36384 3.62790 5.36278 0.018115 0.006338 0.073740
3.32420 3.42794 12.59923 -0.020714 -0.074538 -0.196566
1.19462 6.16473 8.95528 -0.034204 -0.132200 0.100310
3.63807 6.09720 7.19090 0.020689 0.016379 0.107788
3.09655 5.83540 14.39964 0.166337 0.046911 0.288890
1.04515 8.74535 3.44062 0.020243 -0.006007 0.100500
0.79931 8.55019 10.86674 0.264558 -0.074525 -0.044700
3.44327 8.50887 5.35962 -0.006228 -0.041149 0.104432
3.30819 8.19429 12.62109 -0.024733 0.122302 -0.063168
6.02722 1.70194 9.06670 0.053436 -0.088858 -0.222329
8.41137 0.97806 7.22696 0.071725 0.003823 0.009072
7.91539 1.18956 14.44795 -0.052151 0.040263 0.026919
5.75312 3.60997 3.48643 0.012209 0.016853 0.093937
5.78579 4.15253 10.80634 -0.207146 0.861345 -0.317753
8.19149 3.40094 5.38287 0.024826 0.005957 0.093208
8.10350 3.44776 12.56155 -0.007555 0.007800 0.017192
6.09912 6.62892 9.02959 -0.060053 -0.057378 0.116180
8.47371 5.90592 7.15372 -0.003996 0.032829 0.082922
7.93227 6.40165 15.30136 0.144536 0.122009 -0.034512
5.82431 8.48726 3.46446 -0.002338 0.015307 0.093445
5.68854 9.02657 10.85883 0.370304 -0.649105 0.541600
8.28989 8.29991 5.31138 0.007080 -0.006811 0.134210
8.13256 8.34566 12.77398 -0.016016 -0.035477 0.012616
9.39773 3.78918 15.24074 -0.023719 0.012225 -0.047448
5.30697 2.12330 15.31276 -0.034736 -0.144150 -0.146661
6.09619 4.71231 16.90067 -0.823451 0.498521 0.423470
0.63546 0.18203 2.42785 -0.013125 -0.007345 -0.033655
0.73207 0.31376 10.27931 -0.123830 0.002468 -0.075610
2.87554 2.37976 6.29488 -0.005788 0.043576 -0.023863
2.99605 1.84446 12.95484 0.001932 0.020853 0.045505
1.44258 2.65182 2.52740 0.007274 0.004887 -0.044532
1.45982 2.72874 9.72879 -0.031698 -0.074503 -0.030019
4.01271 4.80434 6.28263 0.007846 -0.109586 -0.060157
3.45018 4.31477 13.96423 -0.003717 0.002420 0.001210
4.47080 3.04400 4.31939 0.059509 -0.023229 -0.054420
4.30768 3.68722 11.26732 -0.545003 -0.643212 1.481780
2.10813 4.27747 4.56105 -0.071550 0.018701 -0.058416
1.86715 3.95550 12.05941 -0.013342 0.008006 -0.001164
2.54297 0.71836 8.35384 0.042298 -0.001867 -0.027664
1.47006 0.73610 14.91997 0.048844 0.005972 -0.030132
0.07447 1.44374 7.88135 -0.022471 0.025095 -0.040606
8.72873 2.25773 15.40748 -0.024215 0.017284 0.020577
0.43282 5.10407 2.57692 0.003471 -0.001432 -0.021847
0.62879 5.16990 10.11027 -0.210217 0.089994 -0.293988
2.94232 7.26556 6.29074 -0.022790 0.083749 -0.068825
3.65053 6.70871 13.13269 -0.006809 -0.054566 -0.064070
1.55355 7.46494 2.50534 0.000962 -0.014062 -0.035978
1.34154 7.61766 9.66182 -0.034530 0.079057 0.047523
4.04763 9.70253 6.29233 0.017728 -0.064623 -0.046179
3.62339 9.18946 13.87014 -0.010127 0.073014 0.009745
4.58206 7.92083 4.35471 0.065414 0.006625 -0.046113
4.22387 8.51366 11.33720 0.409957 0.249305 -0.484746
2.21342 9.14452 4.50882 -0.071077 0.019972 -0.058889
1.76154 8.45658 12.17878 -0.021482 -0.007353 -0.003161
2.63791 5.65983 8.40368 0.022410 0.019825 -0.052787
0.21787 6.29261 7.66720 0.003485 0.041940 -0.050604
9.09749 5.31885 15.86311 -0.128295 -0.055919 0.021838
5.37499 9.65934 2.45523 0.032524 -0.019833 -0.030513
5.54627 0.81586 10.35004 0.083980 -0.054146 0.243942
7.90330 1.93310 6.01566 -0.023784 0.065576 -0.032813
7.61196 1.95079 13.02156 -0.012616 0.019396 0.014339
6.27660 2.34148 2.54339 -0.002829 -0.009772 -0.037795
6.35765 3.19769 9.61702 0.059175 -0.045587 0.192998
8.50401 4.36893 6.64983 -0.003842 -0.109329 -0.088584
8.90972 4.19365 13.73646 -0.025174 -0.003980 -0.005693
9.43985 3.24281 4.36181 0.097546 -0.018104 -0.078408
9.16057 3.21527 11.41894 1.170759 -0.275950 -1.791346
6.91752 3.98328 4.56456 -0.073886 0.020731 -0.056276
6.81778 4.26126 12.05922 0.016103 -0.001239 0.027142
7.33201 0.98390 8.43668 -0.101586 0.031023 0.063800
6.50513 0.94494 15.26779 0.021857 0.121827 0.054821
4.89063 1.84584 7.92346 0.038541 0.016034 0.049923
3.85140 1.43843 15.54177 -0.111357 -0.035566 -0.035661
5.33828 4.79881 2.48351 0.016730 0.009748 -0.050499
5.66636 5.67604 10.26968 -0.175336 0.026548 -0.311266
7.98832 6.81285 5.89714 -0.019524 0.073421 -0.067527
8.02777 7.00516 13.75066 -0.070978 0.027667 -0.001677
6.31671 7.20436 2.52549 0.008255 -0.000922 -0.032284
6.25662 8.12866 9.63391 -0.010946 0.112385 -0.056118
8.60621 9.23844 6.60336 0.004768 -0.079458 -0.065841
8.62708 9.53753 13.90288 -0.040704 -0.010716 0.020829
9.53717 8.16664 4.29089 0.095912 -0.004236 -0.075982
9.06503 8.10797 11.39279 -0.843640 0.197704 1.855195
7.01990 8.89665 4.49628 -0.083404 0.052817 -0.079351
6.69666 8.85634 12.17077 0.014036 -0.006622 0.030250
7.50172 6.09504 8.43550 0.000859 -0.017255 -0.026964
6.53982 5.57732 15.56534 0.113226 0.012638 -0.048786
5.00684 6.67406 7.83667 -0.031656 0.014498 -0.081489
3.89245 6.03006 15.81752 -0.182936 0.002043 -0.352470
5.47505 3.28299 16.41432 -0.012813 -0.058422 0.006053
5.30598 2.70129 13.76837 0.004543 0.062641 -0.032123
8.10392 7.62253 16.38441 0.007925 0.049401 0.024594
1.17807 3.55581 15.74014 0.036254 0.013490 0.004154
1.55308 6.34019 14.56655 -0.100650 0.031252 -0.042297
7.37218 4.23272 17.80315 0.486343 -0.330985 0.246351
5.12084 5.57762 17.95798 0.463599 -0.415618 0.136418
0.94317 1.12583 2.52410 -0.000725 -0.005685 0.006367
1.88421 2.93589 1.71068 0.007066 -0.012235 0.020893
0.87289 5.99837 2.57787 -0.000418 -0.008449 0.011743
1.98471 7.71363 1.67129 0.001306 -0.009671 0.035351
5.71013 0.85173 2.54231 0.001138 -0.015180 -0.011456
6.65283 2.60701 1.68821 0.001927 -0.006589 0.026622
5.71277 5.72099 2.54868 0.005493 -0.007236 0.009075
6.70632 7.45709 1.67235 0.007857 -0.011941 0.031869
5.98182 2.27110 13.19670 -0.030457 0.002204 0.048224
0.79181 0.17928 14.48670 0.016370 0.010362 0.002949
7.50575 8.38378 16.29307 0.013773 -0.003780 0.023785
1.42146 2.60546 15.75829 -0.000692 0.011999 -0.003844
1.03783 6.01830 15.33245 -0.048239 0.018369 0.014430
8.07811 4.87620 17.95075 0.202263 0.139668 0.050705
5.37205 5.43190 18.89866 -0.048217 0.015747 -0.624070
3.62528 6.68161 16.48521 0.024647 -0.113608 -0.109436
-----------------------------------------------------------------------------------
total drift: -0.024080 -0.013461 0.020096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5458666235 eV
energy without entropy= -846.6910265806 energy(sigma->0) = -846.59425328
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.982 0.499 2.110
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.528 2.143
6 0.619 0.975 0.509 2.103
7 0.606 0.926 0.469 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.989 0.503 2.122
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.933 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.888 0.429 1.916
29 0.622 0.949 0.466 2.037
30 0.625 0.973 0.493 2.090
31 0.621 0.951 0.471 2.042
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.007 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.948 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
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 2.949 0.007 4.196
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.007 4.214
93 1.230 3.008 0.005 4.243
94 1.241 2.969 0.010 4.220
95 1.229 3.002 0.005 4.236
96 1.246 2.978 0.011 4.235
97 1.243 2.955 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.961 0.010 4.216
100 1.244 2.965 0.011 4.221
101 1.248 2.929 0.011 4.187
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 0.152 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 0.154 0.006 0.000 0.161
116 0.151 0.005 0.000 0.157
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.14 239.26 16.10 363.50
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1103.694
User time (sec): 886.235
System time (sec): 217.459
Elapsed time (sec): 1104.501
Maximum memory used (kb): 949856.
Average memory used (kb): N/A
Minor page faults: 339844
Major page faults: 0
Voluntary context switches: 25145