./iterations/neb0_image09_iter28_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 04:50:27
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 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.538- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.599 0.615- 94 1.62 39 1.62 99 1.64 51 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- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 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- 97 1.64 92 1.64 82 1.66 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 1.72
29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.623 0.485 0.722- 101 1.63 95 1.65 100 1.66 92 1.67
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 0.190 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 0.443 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 0.192 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 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.375 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- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 0.677- 29 1.68 24 1.69
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 0.098 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 1.66
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 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
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 0.573 0.664- 24 1.64 31 1.67
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.675- 117 0.96 10 1.62
95 0.561 0.337 0.701- 30 1.61 31 1.65
96 0.544 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 1.64
100 0.757 0.434 0.760- 115 0.97 31 1.66
101 0.526 0.571 0.766- 116 0.97 31 1.63
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 0.106 0.618 0.655- 99 0.98
115 0.829 0.502 0.766- 100 0.97
116 0.551 0.558 0.806- 101 0.97
117 0.372 0.684 0.703- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304635840 0.089578000 0.609523770
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341170170 0.351631290 0.537608510
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318100700 0.598928410 0.614954600
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339431410 0.841401670 0.538613090
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812030990 0.122171260 0.616765350
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831637680 0.353865670 0.536214380
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814254140 0.657433860 0.653111200
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834516980 0.856313170 0.545300530
0.964442260 0.388907150 0.650486190
0.544396470 0.217602200 0.653398840
0.623304290 0.485213220 0.722034720
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307413480 0.189503990 0.553034120
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354132870 0.442700550 0.596039480
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191636690 0.405961240 0.514759580
0.260968990 0.073721060 0.356579720
0.151000500 0.075501220 0.636814370
0.007642540 0.148162020 0.336411780
0.895696970 0.231784580 0.657715560
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374710650 0.688428160 0.560489450
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371825190 0.943346050 0.592042160
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180742620 0.867759990 0.519835280
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932864720 0.545598520 0.677162440
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781156930 0.200278820 0.555841720
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914304680 0.430334020 0.586332120
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699755880 0.437303950 0.514786390
0.752439570 0.100971920 0.360115750
0.667537960 0.097696780 0.651800330
0.501895550 0.189427200 0.338209490
0.395010890 0.147589510 0.663332660
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823650790 0.718864800 0.586996860
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885226330 0.978766070 0.593468460
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687319210 0.908846080 0.519546340
0.769855280 0.625497020 0.360065400
0.671282180 0.572954710 0.664344830
0.513820880 0.684917630 0.334504850
0.398989580 0.619238380 0.674944660
0.561109190 0.336916320 0.700512140
0.544469980 0.277307190 0.587646350
0.831636610 0.782291600 0.699353860
0.120970830 0.364959570 0.671868670
0.158982280 0.650769400 0.621723990
0.757455080 0.433644070 0.760415810
0.526079180 0.571342640 0.766164810
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
0.613757840 0.233008610 0.563346710
0.081301460 0.018381720 0.618369420
0.770336080 0.860281300 0.695486530
0.145911520 0.267464830 0.672653350
0.106383820 0.617656370 0.654578820
0.829245940 0.501581310 0.766361050
0.550976990 0.557782620 0.806049530
0.372148710 0.684338440 0.703357620
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
0.30463584 0.08957800 0.60952377
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34117017 0.35163129 0.53760851
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31810070 0.59892841 0.61495460
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33943141 0.84140167 0.53861309
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81203099 0.12217126 0.61676535
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83163768 0.35386567 0.53621438
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81425414 0.65743386 0.65311120
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83451698 0.85631317 0.54530053
0.96444226 0.38890715 0.65048619
0.54439647 0.21760220 0.65339884
0.62330429 0.48521322 0.72203472
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30741348 0.18950399 0.55303412
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35413287 0.44270055 0.59603948
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19163669 0.40596124 0.51475958
0.26096899 0.07372106 0.35657972
0.15100050 0.07550122 0.63681437
0.00764254 0.14816202 0.33641178
0.89569697 0.23178458 0.65771556
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37471065 0.68842816 0.56048945
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37182519 0.94334605 0.59204216
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18074262 0.86775999 0.51983528
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93286472 0.54559852 0.67716244
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78115693 0.20027882 0.55584172
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91430468 0.43033402 0.58633212
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69975588 0.43730395 0.51478639
0.75243957 0.10097192 0.36011575
0.66753796 0.09769678 0.65180033
0.50189555 0.18942720 0.33820949
0.39501089 0.14758951 0.66333266
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82365079 0.71886480 0.58699686
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88522633 0.97876607 0.59346846
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68731921 0.90884608 0.51954634
0.76985528 0.62549702 0.36006540
0.67128218 0.57295471 0.66434483
0.51382088 0.68491763 0.33450485
0.39898958 0.61923838 0.67494466
0.56110919 0.33691632 0.70051214
0.54446998 0.27730719 0.58764635
0.83163661 0.78229160 0.69935386
0.12097083 0.36495957 0.67186867
0.15898228 0.65076940 0.62172399
0.75745508 0.43364407 0.76041581
0.52607918 0.57134264 0.76616481
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
0.61375784 0.23300861 0.56334671
0.08130146 0.01838172 0.61836942
0.77033608 0.86028130 0.69548653
0.14591152 0.26746483 0.67265335
0.10638382 0.61765637 0.65457882
0.82924594 0.50158131 0.76636105
0.55097699 0.55778262 0.80604953
0.37214871 0.68433844 0.70335762
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96846911 0.87287670 14.27972784
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32447131 3.42640781 12.59492014
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09967501 5.83615008 14.40695958
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30752828 8.19888712 12.61845512
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91268982 1.19047585 14.44938125
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10374368 3.44818033 12.56225891
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93435290 6.40624591 15.30088020
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13180050 8.34418955 12.77512632
9.39783400 3.78963572 15.23938230
5.30477341 2.12038547 15.30761894
6.07367646 4.72807288 16.91559837
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99553532 1.84658752 12.95630639
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45078401 4.31381582 13.96382220
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86736923 3.95581623 12.05962272
2.54296535 0.71836160 8.35383557
1.47139719 0.73570805 14.91908328
0.07447136 1.44373813 7.88134753
8.72795790 2.25858312 15.40874967
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.65130048 6.70826429 13.13096748
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62318364 9.19226578 13.87017427
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76121393 8.45573103 12.17853459
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09013235 5.31648657 15.86434495
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61184310 1.95158091 13.02208195
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90927738 4.19331240 13.73640128
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81864522 4.26122963 12.06025081
7.33201195 0.98390270 8.43667655
6.50470349 0.95198869 15.27016956
4.89063085 1.84583925 7.92346370
3.84911252 1.43815941 15.54034529
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02591687 7.00484865 13.75197460
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62592863 9.53740979 13.90358917
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69745832 8.85608703 12.17176540
7.50171620 6.09504312 8.43549697
6.54118837 5.58305404 15.56405809
5.00683508 6.67405656 7.83667258
3.88788214 6.03405693 15.81238751
5.46762750 3.28302044 16.41137425
5.30548972 2.70217000 13.76719064
8.10373325 7.62289968 16.38423844
1.17877848 3.55628284 15.74032420
1.54917421 6.34130528 14.56555069
7.38088469 4.22556658 17.81477826
5.12628388 5.56734551 17.94946400
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
5.98065280 2.27051046 13.19790645
0.79222744 0.17911736 14.48696089
7.50640127 8.38285628 16.29363587
1.42180854 2.60626289 15.75870743
1.03663798 6.01864132 15.33526313
8.08043780 4.88756879 17.95406144
5.36889610 5.43521234 18.88387045
3.62633612 6.66841275 16.47803725
--------------------------------------------------------------------------------------------------------
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 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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) : 0.4236182E+04 (-0.2386260E+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 = 46150.76219487
-Hartree energ DENC = -76257.22460175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88500123
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01439779
eigenvalues EBANDS = -1930.31529856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.18160999 eV
energy without entropy = 4236.16721219 energy(sigma->0) = 4236.17681072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662680E+04 (-0.4562301E+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 = 46150.76219487
-Hartree energ DENC = -76257.22460175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88500123
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01255839
eigenvalues EBANDS = -6592.99342118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.49835204 eV
energy without entropy = -426.51091043 energy(sigma->0) = -426.50253817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163302E+03 (-0.5141288E+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 = 46150.76219487
-Hartree energ DENC = -76257.22460175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88500123
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16772313
eigenvalues EBANDS = -7109.47875318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.82851931 eV
energy without entropy = -942.99624243 energy(sigma->0) = -942.88442701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238012E+02 (-0.1233457E+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 = 46150.76219487
-Hartree energ DENC = -76257.22460175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88500123
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17347563
eigenvalues EBANDS = -7121.86462734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20864095 eV
energy without entropy = -955.38211659 energy(sigma->0) = -955.26646616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4077361E+00 (-0.4071987E+00)
number of electron 560.0000423 magnetization
augmentation part 51.8804865 magnetization
Broyden mixing:
rms(total) = 0.81232E+01 rms(broyden)= 0.81176E+01
rms(prec ) = 0.84359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -76257.22460175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88500123
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17301786
eigenvalues EBANDS = -7122.27190568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.61637707 eV
energy without entropy = -955.78939493 energy(sigma->0) = -955.67404969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079720E+03 (-0.4713050E+02)
number of electron 560.0000349 magnetization
augmentation part 42.2415887 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37611E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -77583.57628976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73175711
PAW double counting = 45890.04403242 -45493.40667350
entropy T*S EENTRO = 0.06891218
eigenvalues EBANDS = -5747.98543662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64433231 eV
energy without entropy = -847.71324450 energy(sigma->0) = -847.66730304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6034479E+00 (-0.1475995E+01)
number of electron 560.0000348 magnetization
augmentation part 41.5584571 magnetization
Broyden mixing:
rms(total) = 0.14800E+01 rms(broyden)= 0.14797E+01
rms(prec ) = 0.15104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
1.2855 1.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -77802.46047530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.87046085
PAW double counting = 65482.82243191 -65085.86108872
entropy T*S EENTRO = 0.11072434
eigenvalues EBANDS = -5540.00230340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04088446 eV
energy without entropy = -847.15160880 energy(sigma->0) = -847.07779258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3278417E+00 (-0.1949284E+00)
number of electron 560.0000353 magnetization
augmentation part 41.7738899 magnetization
Broyden mixing:
rms(total) = 0.60696E+00 rms(broyden)= 0.60687E+00
rms(prec ) = 0.62601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
1.0705 1.0705 2.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -77917.94629741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92423697
PAW double counting = 75872.48344279 -75475.54612484
entropy T*S EENTRO = 0.04639938
eigenvalues EBANDS = -5428.15406553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71304277 eV
energy without entropy = -846.75944215 energy(sigma->0) = -846.72850923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.9722763E-01 (-0.7302142E-01)
number of electron 560.0000352 magnetization
augmentation part 41.7061188 magnetization
Broyden mixing:
rms(total) = 0.13443E+00 rms(broyden)= 0.13432E+00
rms(prec ) = 0.14810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
2.4794 1.1393 1.1393 0.8594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78035.82125631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.99722475
PAW double counting = 82757.04715032 -82360.66134170
entropy T*S EENTRO = 0.05085462
eigenvalues EBANDS = -5314.70781267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61581515 eV
energy without entropy = -846.66666977 energy(sigma->0) = -846.63276669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1894068E-01 (-0.1474791E-01)
number of electron 560.0000351 magnetization
augmentation part 41.6674714 magnetization
Broyden mixing:
rms(total) = 0.11104E+00 rms(broyden)= 0.11082E+00
rms(prec ) = 0.12497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.5026 1.2706 1.0679 0.7814 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78069.02552370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10891528
PAW double counting = 83203.18654798 -82806.82878291
entropy T*S EENTRO = 0.08564804
eigenvalues EBANDS = -5282.60304502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59687447 eV
energy without entropy = -846.68252251 energy(sigma->0) = -846.62542382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.1647977E-01 (-0.3000631E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6684536 magnetization
Broyden mixing:
rms(total) = 0.10467E+00 rms(broyden)= 0.10408E+00
rms(prec ) = 0.12373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.5165 1.5958 1.0059 0.9691 0.9691 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78078.02523213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23665778
PAW double counting = 83041.85877346 -82645.45164066
entropy T*S EENTRO = 0.11820600
eigenvalues EBANDS = -5273.79652502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58039470 eV
energy without entropy = -846.69860070 energy(sigma->0) = -846.61979670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) : 0.1791861E-01 (-0.6986319E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6697526 magnetization
Broyden mixing:
rms(total) = 0.10154E+00 rms(broyden)= 0.10087E+00
rms(prec ) = 0.11759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
2.5473 1.4631 1.0483 0.9588 0.9588 0.3320 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78086.52224683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36605284
PAW double counting = 82810.76319516 -82414.30186250
entropy T*S EENTRO = 0.13062353
eigenvalues EBANDS = -5265.47760415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56247609 eV
energy without entropy = -846.69309962 energy(sigma->0) = -846.60601727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.3987245E-02 (-0.5996499E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6692786 magnetization
Broyden mixing:
rms(total) = 0.54283E-01 rms(broyden)= 0.53512E-01
rms(prec ) = 0.75034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
2.5363 1.8926 1.0175 1.0175 0.9713 0.9713 0.3105 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78093.77088881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43961175
PAW double counting = 82835.99995534 -82439.53036690
entropy T*S EENTRO = 0.13354804
eigenvalues EBANDS = -5258.30971412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55848884 eV
energy without entropy = -846.69203688 energy(sigma->0) = -846.60300486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4696367E-02 (-0.8896181E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6704391 magnetization
Broyden mixing:
rms(total) = 0.80188E-01 rms(broyden)= 0.79640E-01
rms(prec ) = 0.96886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
2.5592 1.7203 1.0797 1.0797 1.0406 0.8017 0.3586 0.3055 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78107.28727107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56055437
PAW double counting = 82602.59583581 -82206.07711200
entropy T*S EENTRO = 0.13911527
eigenvalues EBANDS = -5244.96428072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55379248 eV
energy without entropy = -846.69290775 energy(sigma->0) = -846.60016423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.7069616E-02 (-0.1891927E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6671921 magnetization
Broyden mixing:
rms(total) = 0.25096E-01 rms(broyden)= 0.24673E-01
rms(prec ) = 0.34888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0605
2.5839 2.1724 0.9928 0.9928 0.9972 0.9972 0.9385 0.3951 0.2852 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78109.16596648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57506404
PAW double counting = 82630.11465294 -82233.59679745
entropy T*S EENTRO = 0.14002547
eigenvalues EBANDS = -5243.09306724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54672286 eV
energy without entropy = -846.68674833 energy(sigma->0) = -846.59339802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.3103497E-03 (-0.1472001E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6679006 magnetization
Broyden mixing:
rms(total) = 0.34123E-01 rms(broyden)= 0.33955E-01
rms(prec ) = 0.45013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0475
2.5469 2.4264 1.0967 1.0967 1.0179 1.0179 0.7044 0.7044 0.3736 0.3105
0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78123.01266610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65419913
PAW double counting = 82461.50017360 -82064.93631085
entropy T*S EENTRO = 0.14268479
eigenvalues EBANDS = -5229.37447963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54703321 eV
energy without entropy = -846.68971800 energy(sigma->0) = -846.59459481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5373168E-03 (-0.6173663E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6668214 magnetization
Broyden mixing:
rms(total) = 0.24826E-01 rms(broyden)= 0.24795E-01
rms(prec ) = 0.34513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
2.6482 2.5134 1.2406 1.2406 1.0729 1.0729 0.8515 0.5954 0.5954 0.3522
0.3081 0.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78130.41787243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68639645
PAW double counting = 82414.82845095 -82018.25125986
entropy T*S EENTRO = 0.14491326
eigenvalues EBANDS = -5222.01649012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54649589 eV
energy without entropy = -846.69140915 energy(sigma->0) = -846.59480031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.7236930E-03 (-0.3998039E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6675194 magnetization
Broyden mixing:
rms(total) = 0.13767E-01 rms(broyden)= 0.13649E-01
rms(prec ) = 0.19269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0921
2.8132 2.5928 1.4314 1.4314 1.0895 1.0895 0.8743 0.8743 0.5604 0.5604
0.3265 0.3226 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78137.85182936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71192168
PAW double counting = 82395.34301007 -81998.75298197
entropy T*S EENTRO = 0.14510270
eigenvalues EBANDS = -5214.62180856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54721959 eV
energy without entropy = -846.69232228 energy(sigma->0) = -846.59558715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.2792493E-02 (-0.3300109E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6667952 magnetization
Broyden mixing:
rms(total) = 0.97164E-02 rms(broyden)= 0.96297E-02
rms(prec ) = 0.13411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
3.1645 2.5303 1.6824 1.2754 1.2754 1.0438 0.9099 0.8333 0.8333 0.5053
0.5053 0.3203 0.3203 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78147.09780620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74232532
PAW double counting = 82397.16854833 -82000.57233976
entropy T*S EENTRO = 0.14722215
eigenvalues EBANDS = -5205.41732778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55001208 eV
energy without entropy = -846.69723423 energy(sigma->0) = -846.59908613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2900289E-02 (-0.1389108E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6669543 magnetization
Broyden mixing:
rms(total) = 0.78938E-02 rms(broyden)= 0.78337E-02
rms(prec ) = 0.10421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
3.5903 2.6000 1.7288 1.3652 1.3652 1.0503 0.9886 0.9886 0.7329 0.7329
0.4734 0.4734 0.3202 0.3202 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78153.60177129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76226513
PAW double counting = 82418.54540926 -82021.94798460
entropy T*S EENTRO = 0.14769228
eigenvalues EBANDS = -5198.93788900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55291237 eV
energy without entropy = -846.70060465 energy(sigma->0) = -846.60214313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2276017E-02 (-0.7506510E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6665076 magnetization
Broyden mixing:
rms(total) = 0.55677E-02 rms(broyden)= 0.55245E-02
rms(prec ) = 0.77216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
4.1550 2.6173 1.8427 1.4141 1.4141 1.0627 0.9571 0.9571 0.8443 0.8443
0.5101 0.5101 0.4743 0.2311 0.3194 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78158.08509832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77500445
PAW double counting = 82421.80029910 -82025.20367340
entropy T*S EENTRO = 0.14868818
eigenvalues EBANDS = -5194.46977426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55518838 eV
energy without entropy = -846.70387657 energy(sigma->0) = -846.60475111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1673970E-02 (-0.3885753E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6660558 magnetization
Broyden mixing:
rms(total) = 0.43322E-02 rms(broyden)= 0.43272E-02
rms(prec ) = 0.56173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
4.6895 2.6220 2.3164 1.3898 1.3898 1.1078 1.0480 1.0480 0.8318 0.8318
0.6757 0.6757 0.4719 0.4719 0.2311 0.3191 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78160.80575026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78067403
PAW double counting = 82432.33899469 -82035.74471638
entropy T*S EENTRO = 0.14845183
eigenvalues EBANDS = -5191.75388211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55686235 eV
energy without entropy = -846.70531418 energy(sigma->0) = -846.60634630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1321242E-02 (-0.2178857E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6661301 magnetization
Broyden mixing:
rms(total) = 0.37734E-02 rms(broyden)= 0.37328E-02
rms(prec ) = 0.47669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
5.6606 2.6365 2.2863 1.4528 1.4528 1.0701 1.0701 1.0864 0.8591 0.8591
0.9586 0.6947 0.6947 0.4691 0.4691 0.2311 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78162.79096319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78036848
PAW double counting = 82452.89549854 -82056.30445806
entropy T*S EENTRO = 0.14832876
eigenvalues EBANDS = -5189.76632398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55818360 eV
energy without entropy = -846.70651236 energy(sigma->0) = -846.60762652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.7245838E-03 (-0.1750812E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6661046 magnetization
Broyden mixing:
rms(total) = 0.19936E-02 rms(broyden)= 0.19621E-02
rms(prec ) = 0.27462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
6.3097 2.7903 2.4721 1.6765 1.3504 1.3504 0.9950 0.9950 1.0087 1.0087
0.7712 0.7712 0.7057 0.7057 0.4689 0.4689 0.2311 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78164.24892682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78411252
PAW double counting = 82453.44034662 -82056.85063386
entropy T*S EENTRO = 0.14864078
eigenvalues EBANDS = -5188.31181328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55890818 eV
energy without entropy = -846.70754896 energy(sigma->0) = -846.60845511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.3720427E-03 (-0.5675906E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6659842 magnetization
Broyden mixing:
rms(total) = 0.97384E-03 rms(broyden)= 0.96793E-03
rms(prec ) = 0.12264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
6.6483 2.9189 2.5456 1.8458 1.4193 1.4193 1.0846 1.0846 1.0385 0.7583
0.7583 0.8429 0.8052 0.7092 0.7092 0.4697 0.4697 0.2311 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78164.60592149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78311956
PAW double counting = 82456.42880453 -82059.84046820
entropy T*S EENTRO = 0.14846989
eigenvalues EBANDS = -5187.95265037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55928022 eV
energy without entropy = -846.70775012 energy(sigma->0) = -846.60877019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2131281E-03 (-0.1907402E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6659769 magnetization
Broyden mixing:
rms(total) = 0.78571E-03 rms(broyden)= 0.78001E-03
rms(prec ) = 0.94762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
7.0655 3.3302 2.5376 2.0690 1.3789 1.3789 1.2434 1.2434 1.0446 0.9724
0.9724 0.8546 0.7313 0.7313 0.7046 0.7046 0.4692 0.4692 0.2311 0.3192
0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78164.78190221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78239181
PAW double counting = 82455.86940035 -82059.28099855
entropy T*S EENTRO = 0.14837011
eigenvalues EBANDS = -5187.77612071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55949335 eV
energy without entropy = -846.70786346 energy(sigma->0) = -846.60895005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1309172E-03 (-0.1052210E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6660133 magnetization
Broyden mixing:
rms(total) = 0.87737E-03 rms(broyden)= 0.87474E-03
rms(prec ) = 0.11649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
7.6656 3.3553 2.6767 2.5685 1.4339 1.4339 1.2165 1.2165 1.1300 1.1300
0.9625 0.8636 0.8636 0.7464 0.7464 0.6827 0.6827 0.4691 0.4691 0.2311
0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78164.86618438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78150878
PAW double counting = 82454.44475702 -82057.85597530
entropy T*S EENTRO = 0.14830213
eigenvalues EBANDS = -5187.69139837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55962427 eV
energy without entropy = -846.70792639 energy(sigma->0) = -846.60905831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3294817E-04 (-0.6183665E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6660202 magnetization
Broyden mixing:
rms(total) = 0.29626E-03 rms(broyden)= 0.28593E-03
rms(prec ) = 0.32918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
7.7364 3.4695 2.5489 2.5489 1.7905 1.3620 1.3620 1.1286 1.1286 1.0983
1.0150 0.8916 0.8916 0.7605 0.7605 0.6826 0.6826 0.6816 0.4692 0.4692
0.2311 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78164.92647720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78195569
PAW double counting = 82453.00447554 -82056.41522528
entropy T*S EENTRO = 0.14829257
eigenvalues EBANDS = -5187.63204440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55965722 eV
energy without entropy = -846.70794979 energy(sigma->0) = -846.60908807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1185299E-04 (-0.2088047E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6660265 magnetization
Broyden mixing:
rms(total) = 0.30696E-03 rms(broyden)= 0.30662E-03
rms(prec ) = 0.40168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
7.7637 3.7264 2.5599 2.5599 2.0978 1.3994 1.3994 1.2151 1.2151 1.0552
1.0552 0.9428 0.9428 0.8737 0.8737 0.7511 0.7511 0.6833 0.6833 0.4691
0.4691 0.2311 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78164.91051470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78175876
PAW double counting = 82453.16336812 -82056.57404169
entropy T*S EENTRO = 0.14826608
eigenvalues EBANDS = -5187.64787150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55966907 eV
energy without entropy = -846.70793515 energy(sigma->0) = -846.60909110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1054872E-04 (-0.1067665E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6660119 magnetization
Broyden mixing:
rms(total) = 0.16996E-03 rms(broyden)= 0.16937E-03
rms(prec ) = 0.21059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
7.9525 4.1518 2.7478 2.7478 2.1705 1.5522 1.4118 1.4118 1.1652 1.1652
1.0824 1.0470 0.9242 0.9242 0.7507 0.7507 0.8078 0.8078 0.6875 0.6875
0.4691 0.4691 0.2311 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78164.91583887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78203197
PAW double counting = 82453.09920050 -82056.50986798
entropy T*S EENTRO = 0.14826422
eigenvalues EBANDS = -5187.64283532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55967962 eV
energy without entropy = -846.70794384 energy(sigma->0) = -846.60910103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5743008E-05 (-0.8897156E-07)
number of electron 560.0000351 magnetization
augmentation part 41.6660119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.76219487
-Hartree energ DENC = -78164.91436857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78224058
PAW double counting = 82452.92686805 -82056.33752128
entropy T*S EENTRO = 0.14825267
eigenvalues EBANDS = -5187.64452267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55968536 eV
energy without entropy = -846.70793803 energy(sigma->0) = -846.60910292
--------------------------------------------------------------------------------------------------------
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 -90.0887 2 -90.1051 3 -90.1326 4 -89.9137 5 -89.9721
6 -90.0994 7 -90.2825 8 -90.0396 9 -90.0607 10 -89.6496
11 -89.9134 12 -90.2200 13 -90.0973 14 -90.0129 15 -90.2147
16 -90.0646 17 -90.9511 18 -89.9177 19 -90.1821 20 -90.0670
21 -90.2362 22 -90.0115 23 -89.9918 24 -90.4961 25 -89.9186
26 -90.3425 27 -90.0782 28 -91.0569 29 -90.6341 30 -90.3772
31 -90.1723 32 -75.4672 33 -76.0862 34 -75.9797 35 -76.0182
36 -76.4635 37 -75.9353 38 -75.9752 39 -75.6550 40 -75.9794
41 -76.1186 42 -76.0010 43 -75.7272 44 -75.9652 45 -76.2381
46 -75.9387 47 -76.4565 48 -75.4498 49 -75.9365 50 -75.9353
51 -75.7984 52 -76.4507 53 -76.0471 54 -75.9920 55 -76.1070
56 -75.9870 57 -76.1018 58 -75.9972 59 -76.1496 60 -75.9341
61 -75.9031 62 -76.3087 63 -75.4563 64 -76.2574 65 -75.9404
66 -76.6867 67 -76.4969 68 -76.1971 69 -75.9412 70 -76.3784
71 -75.9988 72 -76.1832 73 -75.9927 74 -76.3330 75 -76.0076
76 -76.5225 77 -76.0580 78 -76.1832 79 -75.4545 80 -75.8790
81 -75.9222 82 -76.3811 83 -76.5018 84 -75.9907 85 -75.9702
86 -76.7243 87 -76.0087 88 -76.3183 89 -76.0050 90 -76.2356
91 -75.9447 92 -75.9810 93 -75.9594 94 -75.8502 95 -76.1877
96 -76.1860 97 -76.1348 98 -76.1334 99 -75.7111 100 -75.7290
101 -76.0856 102 -38.9479 103 -40.6953 104 -38.9611 105 -40.6745
106 -38.9303 107 -40.7227 108 -38.9489 109 -40.7289 110 -40.1970
111 -40.2058 112 -40.4176 113 -39.9832 114 -39.7267 115 -40.0373
116 -40.3583 117 -40.2891
E-fermi : -2.2974 XC(G=0): -6.1306 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1894 2.00000
2 -21.6751 2.00000
3 -21.6134 2.00000
4 -21.5176 2.00000
5 -21.4833 2.00000
6 -21.3719 2.00000
7 -21.3642 2.00000
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10 -21.2693 2.00000
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31 -20.3017 2.00000
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35 -20.1683 2.00000
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55 -19.6624 2.00000
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99 -8.6125 2.00000
100 -8.5699 2.00000
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104 -8.3592 2.00000
105 -8.2851 2.00000
106 -8.2308 2.00000
107 -8.1971 2.00000
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111 -7.9967 2.00000
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148 -5.5704 2.00000
149 -5.4943 2.00000
150 -5.4646 2.00000
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155 -5.3250 2.00000
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160 -5.2059 2.00000
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165 -5.1000 2.00000
166 -5.0807 2.00000
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168 -4.9829 2.00000
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171 -4.9001 2.00000
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176 -4.8002 2.00000
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190 -4.5064 2.00000
191 -4.4929 2.00000
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194 -4.4013 2.00000
195 -4.3900 2.00000
196 -4.3863 2.00000
197 -4.3336 2.00000
198 -4.3222 2.00000
199 -4.3190 2.00000
200 -4.2690 2.00000
201 -4.2353 2.00000
202 -4.1935 2.00000
203 -4.1702 2.00000
204 -4.1504 2.00000
205 -4.1354 2.00000
206 -4.1170 2.00000
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208 -4.0696 2.00000
209 -4.0524 2.00000
210 -4.0316 2.00000
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215 -3.8712 2.00000
216 -3.8550 2.00000
217 -3.8380 2.00000
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219 -3.7722 2.00000
220 -3.7631 2.00000
221 -3.7511 2.00000
222 -3.7231 2.00000
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224 -3.6846 2.00000
225 -3.6502 2.00000
226 -3.6166 2.00000
227 -3.6040 2.00000
228 -3.5809 2.00000
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230 -3.5640 2.00000
231 -3.5510 2.00000
232 -3.5400 2.00000
233 -3.5317 2.00000
234 -3.4819 2.00000
235 -3.4655 2.00000
236 -3.4152 2.00000
237 -3.4071 2.00000
238 -3.3971 2.00000
239 -3.3732 2.00000
240 -3.3593 2.00000
241 -3.3522 2.00000
242 -3.3059 2.00000
243 -3.2876 2.00000
244 -3.2720 2.00000
245 -3.2379 2.00000
246 -3.2128 2.00000
247 -3.1795 2.00000
248 -3.1585 2.00000
249 -3.1469 2.00000
250 -3.1421 2.00000
251 -3.1166 2.00000
252 -3.1133 2.00000
253 -3.0739 2.00000
254 -3.0445 2.00000
255 -3.0274 2.00000
256 -2.9984 2.00001
257 -2.9883 2.00001
258 -2.9544 2.00003
259 -2.9513 2.00004
260 -2.9343 2.00006
261 -2.9302 2.00007
262 -2.8903 2.00023
263 -2.8751 2.00034
264 -2.8552 2.00058
265 -2.8443 2.00076
266 -2.8044 2.00198
267 -2.7508 2.00615
268 -2.7381 2.00784
269 -2.6888 2.01831
270 -2.6625 2.02694
271 -2.6526 2.03075
272 -2.5955 2.05614
273 -2.5427 2.07091
274 -2.5325 2.07012
275 -2.5012 2.05401
276 -2.4881 2.03926
277 -2.4495 1.95843
278 -2.4214 1.85766
279 -2.3945 1.72424
280 -2.3879 1.68619
281 2.7089 -0.00000
282 3.1136 0.00000
283 3.6497 0.00000
284 4.0434 0.00000
285 4.3677 0.00000
286 4.3851 0.00000
287 4.4810 0.00000
288 4.5802 0.00000
289 4.6727 0.00000
290 4.8637 0.00000
291 5.0049 0.00000
292 5.0549 0.00000
293 5.1012 0.00000
294 5.2555 0.00000
295 5.2984 0.00000
296 5.3518 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 57544.95669 57700.59291-69094.97646 14.07817 291.85475 -217.99951
Hartree 67684.49787 67429.24785-56948.84585 30.82099 283.68123 -100.73985
E(xc) -2611.22042 -2609.07940 -2610.90810 0.89838 -0.09946 -0.48656
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.4864144 -25.6617415 -41.7164291 6.3900570 1.1252646 0.1784915
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.928E+02 -.848E+02 0.476E+02 0.124E-11 -.412E-12 -.193E-11 0.928E+02 0.847E+02 -.475E+02 0.120E-02 -.153E-02 -.773E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.033331 0.036217 0.023231
3.58065 1.22216 7.20237 -0.061361 -0.053100 0.026844
2.96847 0.87288 14.27973 -0.096165 0.041903 -0.053593
0.91763 3.88766 3.51309 -0.027155 -0.006623 0.094998
0.84938 3.73618 10.84339 -0.098835 0.289564 -0.519794
3.36384 3.62790 5.36278 0.018270 0.006699 0.071615
3.32447 3.42641 12.59492 -0.027934 0.037022 -0.016376
1.19462 6.16473 8.95528 -0.033737 -0.126881 0.101860
3.63807 6.09720 7.19090 0.019130 0.016303 0.107778
3.09968 5.83615 14.40696 -0.077319 0.018568 -0.281203
1.04515 8.74535 3.44062 0.019006 -0.004957 0.102088
0.79931 8.55019 10.86674 0.242956 -0.079152 -0.043829
3.44327 8.50887 5.35962 -0.006278 -0.041374 0.102448
3.30753 8.19889 12.61846 0.011430 -0.121908 0.116327
6.02722 1.70194 9.06670 0.057568 -0.088463 -0.225076
8.41137 0.97806 7.22696 0.070933 0.003123 0.007169
7.91269 1.19048 14.44938 0.072939 0.071814 0.001808
5.75312 3.60997 3.48643 0.012527 0.017519 0.094776
5.78579 4.15253 10.80634 -0.165229 0.871346 -0.284977
8.19149 3.40094 5.38287 0.025157 0.006814 0.092533
8.10374 3.44818 12.56226 0.002735 -0.014096 0.011538
6.09912 6.62892 9.02959 -0.057893 -0.060507 0.115330
8.47371 5.90592 7.15372 -0.003517 0.032877 0.082276
7.93435 6.40625 15.30088 0.024257 -0.092287 0.029690
5.82431 8.48726 3.46446 -0.002242 0.016924 0.094921
5.68854 9.02657 10.85883 0.399158 -0.652738 0.561656
8.28989 8.29991 5.31138 0.007381 -0.006968 0.133170
8.13180 8.34419 12.77513 0.021580 -0.008965 -0.000777
9.39783 3.78964 15.23938 -0.070619 0.014152 0.050705
5.30477 2.12039 15.30762 -0.034115 0.131641 0.092950
6.07368 4.72807 16.91560 0.586956 -0.570406 -0.470817
0.63546 0.18203 2.42785 -0.012721 -0.007318 -0.034152
0.73207 0.31376 10.27931 -0.120012 0.007016 -0.079509
2.87554 2.37976 6.29488 -0.005708 0.043073 -0.022604
2.99554 1.84659 12.95631 -0.002829 -0.057727 0.060853
1.44258 2.65182 2.52740 0.007831 0.004698 -0.045098
1.45982 2.72874 9.72879 -0.027298 -0.073014 -0.030290
4.01271 4.80434 6.28263 0.008189 -0.109261 -0.059533
3.45078 4.31382 13.96382 -0.025454 0.042861 -0.014786
4.47080 3.04400 4.31939 0.059204 -0.023278 -0.053820
4.30768 3.68722 11.26732 -0.513607 -0.643141 1.423349
2.10813 4.27747 4.56105 -0.071020 0.018722 -0.057833
1.86737 3.95582 12.05962 -0.041372 0.001501 -0.036416
2.54297 0.71836 8.35384 0.043139 -0.001185 -0.027108
1.47140 0.73571 14.91908 0.006332 0.001119 -0.011169
0.07447 1.44374 7.88135 -0.020821 0.026270 -0.040030
8.72796 2.25858 15.40875 -0.019435 -0.013191 -0.018030
0.43282 5.10407 2.57692 0.004066 -0.000933 -0.022243
0.62879 5.16990 10.11027 -0.208905 0.088323 -0.294822
2.94232 7.26556 6.29074 -0.022522 0.083619 -0.068214
3.65130 6.70826 13.13097 -0.082879 0.038101 0.015384
1.55355 7.46494 2.50534 0.001634 -0.014473 -0.037108
1.34154 7.61766 9.66182 -0.033023 0.077818 0.044025
4.04763 9.70253 6.29233 0.017953 -0.063774 -0.045008
3.62318 9.19227 13.87017 0.018691 0.008676 -0.036294
4.58206 7.92083 4.35471 0.065225 0.006548 -0.045765
4.22387 8.51366 11.33720 0.454344 0.285978 -0.551011
2.21342 9.14452 4.50882 -0.070526 0.020022 -0.058437
1.76121 8.45573 12.17853 -0.051176 0.022051 -0.014995
2.63791 5.65983 8.40368 0.023502 0.019048 -0.053557
0.21787 6.29261 7.66720 0.003392 0.041277 -0.050285
9.09013 5.31649 15.86434 -0.009229 -0.042855 -0.002748
5.37499 9.65934 2.45523 0.032661 -0.019843 -0.031113
5.54627 0.81586 10.35004 0.082272 -0.056157 0.247328
7.90330 1.93310 6.01566 -0.023776 0.065120 -0.031853
7.61184 1.95158 13.02208 -0.023120 -0.003724 0.021269
6.27660 2.34148 2.54339 -0.002841 -0.009752 -0.038399
6.35765 3.19769 9.61702 0.056288 -0.045051 0.195021
8.50401 4.36893 6.64983 -0.003983 -0.109301 -0.088275
8.90928 4.19331 13.73640 0.001025 0.013570 -0.031015
9.43985 3.24281 4.36181 0.097866 -0.018224 -0.078309
9.16057 3.21527 11.41894 1.173726 -0.274925 -1.792136
6.91752 3.98328 4.56456 -0.074188 0.020712 -0.056270
6.81865 4.26123 12.06025 -0.046170 0.014101 -0.028369
7.33201 0.98390 8.43668 -0.103057 0.031449 0.064840
6.50470 0.95199 15.27017 0.025517 -0.009010 0.049490
4.89063 1.84584 7.92346 0.038714 0.016306 0.051406
3.84911 1.43816 15.54035 -0.050350 -0.026267 0.048452
5.33828 4.79881 2.48351 0.016743 0.010348 -0.051294
5.66636 5.67604 10.26968 -0.176238 0.021919 -0.309833
7.98832 6.81285 5.89714 -0.019592 0.073500 -0.067023
8.02592 7.00485 13.75197 -0.039633 0.072324 -0.083818
6.31671 7.20436 2.52549 0.008359 -0.001253 -0.033568
6.25662 8.12866 9.63391 -0.013539 0.115244 -0.051908
8.60621 9.23844 6.60336 0.004951 -0.078370 -0.064701
8.62593 9.53741 13.90359 -0.067088 0.008519 0.037713
9.53717 8.16664 4.29089 0.096322 -0.004235 -0.076123
9.06503 8.10797 11.39279 -0.851945 0.194153 1.869660
7.01990 8.89665 4.49628 -0.083751 0.052755 -0.079423
6.69746 8.85609 12.17177 -0.041833 0.002408 -0.011517
7.50172 6.09504 8.43550 -0.000594 -0.016595 -0.026289
6.54119 5.58305 15.56406 -0.073855 -0.105267 0.249089
5.00684 6.67406 7.83667 -0.031207 0.015150 -0.080710
3.88788 6.03406 15.81239 0.193117 -0.425083 -0.483974
5.46763 3.28302 16.41137 0.065746 0.206582 0.100528
5.30549 2.70217 13.76719 -0.032722 0.061350 -0.075352
8.10373 7.62290 16.38424 0.077394 0.091548 0.094927
1.17878 3.55628 15.74032 0.013186 0.042125 -0.008125
1.54917 6.34131 14.56555 -0.008210 -0.037790 0.028245
7.38088 4.22557 17.81478 0.028753 0.127906 -0.070615
5.12628 5.56735 17.94946 -0.264770 0.196576 0.414109
0.94317 1.12583 2.52410 -0.000796 -0.005908 0.006583
1.88421 2.93589 1.71068 0.006746 -0.012132 0.021578
0.87289 5.99837 2.57787 -0.000698 -0.009025 0.012172
1.98471 7.71363 1.67129 0.001029 -0.009310 0.036392
5.71013 0.85173 2.54231 0.001232 -0.015518 -0.011212
6.65283 2.60701 1.68821 0.002132 -0.006471 0.027135
5.71277 5.72099 2.54868 0.005563 -0.007854 0.009557
6.70632 7.45709 1.67235 0.008102 -0.011689 0.032968
5.98065 2.27051 13.19791 0.010135 -0.009077 -0.001086
0.79223 0.17912 14.48696 0.018760 0.014625 0.002194
7.50640 8.38286 16.29364 -0.021692 0.059967 0.018523
1.42181 2.60626 15.75871 -0.000417 -0.001387 -0.004456
1.03664 6.01864 15.33526 -0.015042 0.044293 -0.040260
8.08044 4.88757 17.95406 -0.019948 -0.063243 -0.005166
5.36890 5.43521 18.88387 0.032734 -0.028962 -0.176151
3.62634 6.66841 16.47804 -0.179240 0.378239 0.397148
-----------------------------------------------------------------------------------
total drift: -0.028238 -0.024500 0.011176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5596853615 eV
energy without entropy= -846.7079380337 energy(sigma->0) = -846.60910292
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.118
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.607 0.927 0.470 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.988 0.503 2.121
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.529 2.157
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 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.015
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.888 0.429 1.916
29 0.622 0.948 0.466 2.036
30 0.625 0.974 0.495 2.095
31 0.620 0.944 0.464 2.028
32 1.238 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 2.993 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.001 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.218
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 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.987 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
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 4.197
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 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.975 0.007 4.225
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.237 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 2.962 0.006 4.209
93 1.230 3.008 0.005 4.243
94 1.240 2.985 0.010 4.236
95 1.228 2.996 0.004 4.229
96 1.247 2.978 0.011 4.236
97 1.243 2.957 0.011 4.211
98 1.247 2.955 0.011 4.213
99 1.245 2.957 0.010 4.212
100 1.245 2.949 0.011 4.205
101 1.246 2.954 0.011 4.211
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.153 0.006 0.000 0.159
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.28 16.10 363.53
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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): 1085.895
User time (sec): 887.517
System time (sec): 198.378
Elapsed time (sec): 1086.371
Maximum memory used (kb): 949136.
Average memory used (kb): N/A
Minor page faults: 330732
Major page faults: 0
Voluntary context switches: 25380