./iterations/neb0_image09_iter22_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 02:46:11
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 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 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 94 1.63 99 1.63 51 1.63
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 0.340 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 1.64 47 1.65 76 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 0.857 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 1.63 96 1.65 76 1.68
31 0.625 0.484 0.721- 95 1.63 100 1.64 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 1.63
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 0.561- 14 1.61 10 1.63
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 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.097 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 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 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 0.519- 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 0.98 10 1.63
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 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.756 0.435 0.760- 115 0.96 31 1.64
101 0.526 0.572 0.767- 116 0.97 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 0.96
116 0.551 0.558 0.807- 101 0.97
117 0.372 0.686 0.704- 94 0.98
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
0.304369220 0.089487410 0.609367050
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341127500 0.351790310 0.537790600
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318021020 0.598944120 0.614763070
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339527600 0.840744790 0.538761840
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812468770 0.122070910 0.616679570
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831554430 0.353797630 0.536170530
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814124380 0.656733280 0.653114080
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834651020 0.856550510 0.545205290
0.964355650 0.388823010 0.650558030
0.544794920 0.217902110 0.653707630
0.625168700 0.483803840 0.721317350
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307480180 0.189127130 0.552923490
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354037230 0.442937000 0.596094890
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191603250 0.405922590 0.514738740
0.260968990 0.073721060 0.356579720
0.150848450 0.075567850 0.636866530
0.007642540 0.148162020 0.336411780
0.895816510 0.231656600 0.657631680
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374567670 0.688338730 0.560610130
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371862670 0.942972290 0.592053060
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180813080 0.867891950 0.519857240
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.934063410 0.545911630 0.677096110
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781185050 0.200164810 0.555805310
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914386240 0.430380240 0.586319720
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699665630 0.437288810 0.514722720
0.752439570 0.100971920 0.360115750
0.667677550 0.096511700 0.651636280
0.501895550 0.189427200 0.338209490
0.395174900 0.147546870 0.663397490
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823957200 0.718972270 0.586869020
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885392890 0.978763890 0.593425250
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687227010 0.908865150 0.519487270
0.769855280 0.625497020 0.360065400
0.671103050 0.571939860 0.664312180
0.513820880 0.684917630 0.334504850
0.399367740 0.618559470 0.675039530
0.562468990 0.336859960 0.700712150
0.544555280 0.277211290 0.587670470
0.831674440 0.782309110 0.699386510
0.120923840 0.364881930 0.671868510
0.159565220 0.650589300 0.621784010
0.756380800 0.434578080 0.759759630
0.526039300 0.572341270 0.767032610
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
0.613948330 0.233091750 0.563259900
0.081252740 0.018406100 0.618355510
0.770219890 0.860432080 0.695455300
0.145858590 0.267350620 0.672630540
0.106607600 0.617587750 0.654404270
0.828882480 0.499875960 0.766166240
0.551049180 0.557559370 0.806532170
0.371942370 0.686415650 0.703893150
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
0.30436922 0.08948741 0.60936705
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34112750 0.35179031 0.53779060
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31802102 0.59894412 0.61476307
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33952760 0.84074479 0.53876184
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81246877 0.12207091 0.61667957
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83155443 0.35379763 0.53617053
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81412438 0.65673328 0.65311408
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83465102 0.85655051 0.54520529
0.96435565 0.38882301 0.65055803
0.54479492 0.21790211 0.65370763
0.62516870 0.48380384 0.72131735
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30748018 0.18912713 0.55292349
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35403723 0.44293700 0.59609489
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19160325 0.40592259 0.51473874
0.26096899 0.07372106 0.35657972
0.15084845 0.07556785 0.63686653
0.00764254 0.14816202 0.33641178
0.89581651 0.23165660 0.65763168
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37456767 0.68833873 0.56061013
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37186267 0.94297229 0.59205306
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18081308 0.86789195 0.51985724
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93406341 0.54591163 0.67709611
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78118505 0.20016481 0.55580531
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91438624 0.43038024 0.58631972
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966563 0.43728881 0.51472272
0.75243957 0.10097192 0.36011575
0.66767755 0.09651170 0.65163628
0.50189555 0.18942720 0.33820949
0.39517490 0.14754687 0.66339749
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82395720 0.71897227 0.58686902
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88539289 0.97876389 0.59342525
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68722701 0.90886515 0.51948727
0.76985528 0.62549702 0.36006540
0.67110305 0.57193986 0.66431218
0.51382088 0.68491763 0.33450485
0.39936774 0.61855947 0.67503953
0.56246899 0.33685996 0.70071215
0.54455528 0.27721129 0.58767047
0.83167444 0.78230911 0.69938651
0.12092384 0.36488193 0.67186851
0.15956522 0.65058930 0.62178401
0.75638080 0.43457808 0.75975963
0.52603930 0.57234127 0.76703261
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
0.61394833 0.23309175 0.56325990
0.08125274 0.01840610 0.61835551
0.77021989 0.86043208 0.69545530
0.14585859 0.26735062 0.67263054
0.10660760 0.61758775 0.65440427
0.82888248 0.49987596 0.76616624
0.55104918 0.55755937 0.80653217
0.37194237 0.68641565 0.70389315
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96587108 0.87199396 14.27605625
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32405552 3.42795735 12.59918608
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09889859 5.83630317 14.40247248
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30846558 8.19248627 12.62193998
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91695568 1.18949801 14.44737163
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10293246 3.44751732 12.56123160
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93308848 6.39941923 15.30094767
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13310663 8.34650227 12.77289507
9.39699005 3.78881583 15.24106535
5.30865603 2.12330789 15.31485317
6.09184387 4.71433943 16.89879205
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99618527 1.84291528 12.95371459
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44985206 4.31611987 13.96512033
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86704338 3.95543961 12.05913448
2.54296535 0.71836160 8.35383557
1.46991557 0.73635731 14.92030527
0.07447136 1.44373813 7.88134753
8.72912273 2.25733604 15.40678456
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64990724 6.70739285 13.13379473
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62354885 9.18862374 13.87042963
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76190051 8.45701689 12.17904906
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.10181277 5.31953761 15.86279099
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61211711 1.95046996 13.02122894
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91007213 4.19376278 13.73611078
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81776579 4.26108210 12.05875917
7.33201195 0.98390270 8.43667655
6.50606370 0.94044089 15.26632624
4.89063085 1.84583925 7.92346370
3.85071068 1.43774392 15.54186411
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02890262 7.00589587 13.74897960
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62755165 9.53738855 13.90257686
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69655990 8.85627286 12.17038153
7.50171620 6.09504312 8.43549697
6.53944287 5.57316502 15.56329317
5.00683508 6.67405656 7.83667258
3.89156706 6.02744141 15.81461010
5.48087783 3.28247125 16.41606002
5.30632091 2.70123552 13.76775572
8.10410188 7.62307031 16.38500335
1.17832059 3.55552629 15.74032045
1.55485456 6.33955033 14.56695682
7.37041656 4.23466788 17.79940549
5.12589527 5.57707648 17.96979454
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
5.98250899 2.27132060 13.19587269
0.79175270 0.17935493 14.48663501
7.50526908 8.38432553 16.29290422
1.42129278 2.60514999 15.75817305
1.03881857 6.01797266 15.33117383
8.07689613 4.87095131 17.94949750
5.36959955 5.43303692 18.89517759
3.62432547 6.68865375 16.49058347
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
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) : 0.4235741E+04 (-0.2386201E+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 = 46150.75876162
-Hartree energ DENC = -76258.24245496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84382303
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01556357
eigenvalues EBANDS = -1929.69438703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.74122262 eV
energy without entropy = 4235.72565906 energy(sigma->0) = 4235.73603477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662311E+04 (-0.4561775E+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 = 46150.75876162
-Hartree energ DENC = -76258.24245496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84382303
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01361108
eigenvalues EBANDS = -6592.00294465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.56928747 eV
energy without entropy = -426.58289856 energy(sigma->0) = -426.57382450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161927E+03 (-0.5140014E+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 = 46150.75876162
-Hartree energ DENC = -76258.24245496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84382303
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18538008
eigenvalues EBANDS = -7108.36736486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.76193869 eV
energy without entropy = -942.94731877 energy(sigma->0) = -942.82373205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237656E+02 (-0.1233092E+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 = 46150.75876162
-Hartree energ DENC = -76258.24245496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84382303
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18936828
eigenvalues EBANDS = -7120.74790843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.13849406 eV
energy without entropy = -955.32786234 energy(sigma->0) = -955.20161682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4074986E+00 (-0.4069493E+00)
number of electron 560.0000450 magnetization
augmentation part 51.8759676 magnetization
Broyden mixing:
rms(total) = 0.81207E+01 rms(broyden)= 0.81151E+01
rms(prec ) = 0.84332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -76258.24245496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84382303
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18913111
eigenvalues EBANDS = -7121.15516983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54599262 eV
energy without entropy = -955.73512373 energy(sigma->0) = -955.60903632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1079696E+03 (-0.4713532E+02)
number of electron 560.0000374 magnetization
augmentation part 42.2349691 magnetization
Broyden mixing:
rms(total) = 0.37598E+01 rms(broyden)= 0.37575E+01
rms(prec ) = 0.37933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -77581.47424646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.68075282
PAW double counting = 45882.92731233 -45486.27962344
entropy T*S EENTRO = 0.06515366
eigenvalues EBANDS = -5749.97169160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57641008 eV
energy without entropy = -847.64156374 energy(sigma->0) = -847.59812796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5584086E+00 (-0.1470576E+01)
number of electron 560.0000370 magnetization
augmentation part 41.5524074 magnetization
Broyden mixing:
rms(total) = 0.14753E+01 rms(broyden)= 0.14751E+01
rms(prec ) = 0.15057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
1.2823 1.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -77799.80629323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.80478837
PAW double counting = 65470.10286278 -65073.12783945
entropy T*S EENTRO = 0.10948036
eigenvalues EBANDS = -5542.57693296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01800151 eV
energy without entropy = -847.12748187 energy(sigma->0) = -847.05449497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3347241E+00 (-0.1860553E+00)
number of electron 560.0000377 magnetization
augmentation part 41.7710735 magnetization
Broyden mixing:
rms(total) = 0.61201E+00 rms(broyden)= 0.61193E+00
rms(prec ) = 0.63124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
1.0674 1.0674 2.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -77913.13906391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.81857361
PAW double counting = 75711.59791359 -75314.64895878
entropy T*S EENTRO = 0.04504488
eigenvalues EBANDS = -5432.83271939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68327739 eV
energy without entropy = -846.72832227 energy(sigma->0) = -846.69829235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.8044830E-01 (-0.7669652E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6989244 magnetization
Broyden mixing:
rms(total) = 0.14589E+00 rms(broyden)= 0.14565E+00
rms(prec ) = 0.16036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
2.4584 1.1209 1.1209 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78036.98790774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02204386
PAW double counting = 82858.58305211 -82462.18833796
entropy T*S EENTRO = 0.04239866
eigenvalues EBANDS = -5313.55001063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60282910 eV
energy without entropy = -846.64522775 energy(sigma->0) = -846.61696198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1394559E-01 (-0.1511274E-01)
number of electron 560.0000375 magnetization
augmentation part 41.6665353 magnetization
Broyden mixing:
rms(total) = 0.12867E+00 rms(broyden)= 0.12815E+00
rms(prec ) = 0.14178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
2.4922 1.1879 1.0991 0.6698 0.6698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78064.40888789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94717513
PAW double counting = 83142.68089876 -82746.29851915
entropy T*S EENTRO = 0.05826910
eigenvalues EBANDS = -5287.04375206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58888351 eV
energy without entropy = -846.64715261 energy(sigma->0) = -846.60830654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.2129170E-01 (-0.3348929E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6624508 magnetization
Broyden mixing:
rms(total) = 0.90074E-01 rms(broyden)= 0.89538E-01
rms(prec ) = 0.10364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.5330 1.6072 1.0123 1.0048 1.0048 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78074.89368274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12408487
PAW double counting = 83067.43824596 -82671.02084188
entropy T*S EENTRO = 0.08391708
eigenvalues EBANDS = -5276.77524770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56759181 eV
energy without entropy = -846.65150889 energy(sigma->0) = -846.59556417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3993
total energy-change (2. order) : 0.2145378E-01 (-0.3733159E-02)
number of electron 560.0000378 magnetization
augmentation part 41.6658899 magnetization
Broyden mixing:
rms(total) = 0.11403E+00 rms(broyden)= 0.11333E+00
rms(prec ) = 0.13666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
2.5188 1.7230 0.9590 0.9343 0.9343 0.4384 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78088.35790537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33285171
PAW double counting = 82734.53102077 -82338.02899377
entropy T*S EENTRO = 0.12069675
eigenvalues EBANDS = -5263.61974072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54613802 eV
energy without entropy = -846.66683477 energy(sigma->0) = -846.58637027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1521947E-01 (-0.2987912E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6617111 magnetization
Broyden mixing:
rms(total) = 0.51260E-01 rms(broyden)= 0.50396E-01
rms(prec ) = 0.60860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
2.5343 1.6849 1.0180 1.0099 1.0099 0.4733 0.4733 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78093.29694796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36973278
PAW double counting = 82680.39878162 -82283.88904310
entropy T*S EENTRO = 0.12922404
eigenvalues EBANDS = -5258.71859855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53091855 eV
energy without entropy = -846.66014259 energy(sigma->0) = -846.57399323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2720467E-02 (-0.2100595E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6653261 magnetization
Broyden mixing:
rms(total) = 0.31925E-01 rms(broyden)= 0.31785E-01
rms(prec ) = 0.43396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
2.5449 1.7310 1.1824 1.1824 1.0597 0.7158 0.4382 0.4382 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78100.36906884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42583363
PAW double counting = 82620.15557191 -82223.62303868
entropy T*S EENTRO = 0.13269661
eigenvalues EBANDS = -5251.72612532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52819808 eV
energy without entropy = -846.66089469 energy(sigma->0) = -846.57243029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.2640098E-02 (-0.1120272E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6654654 magnetization
Broyden mixing:
rms(total) = 0.40089E-01 rms(broyden)= 0.39892E-01
rms(prec ) = 0.51728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0291
2.5746 1.4359 1.4359 1.2277 1.1310 0.7130 0.7130 0.3760 0.3760 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78111.73105572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51270211
PAW double counting = 82521.09096226 -82124.53327130
entropy T*S EENTRO = 0.13875787
eigenvalues EBANDS = -5240.47958582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52555799 eV
energy without entropy = -846.66431585 energy(sigma->0) = -846.57181061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) :-0.1814988E-02 (-0.4660939E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6641295 magnetization
Broyden mixing:
rms(total) = 0.43453E-01 rms(broyden)= 0.43021E-01
rms(prec ) = 0.60131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
2.5392 2.5392 1.1434 1.1434 1.0539 1.0539 0.6174 0.6174 0.3791 0.2750
0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78114.09100775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52850596
PAW double counting = 82566.41459511 -82169.86128750
entropy T*S EENTRO = 0.13641045
eigenvalues EBANDS = -5238.13052185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52737297 eV
energy without entropy = -846.66378342 energy(sigma->0) = -846.57284312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2404933E-02 (-0.4462737E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6629579 magnetization
Broyden mixing:
rms(total) = 0.33045E-01 rms(broyden)= 0.32506E-01
rms(prec ) = 0.44462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.6322 2.6322 1.3260 1.3260 1.0657 1.0657 0.7219 0.7219 0.4451 0.4451
0.3081 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78129.34761695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62699612
PAW double counting = 82391.25847678 -81994.66725768
entropy T*S EENTRO = 0.14403344
eigenvalues EBANDS = -5223.01553238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52496804 eV
energy without entropy = -846.66900148 energy(sigma->0) = -846.57297919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3421809E-03 (-0.6473802E-03)
number of electron 560.0000374 magnetization
augmentation part 41.6609328 magnetization
Broyden mixing:
rms(total) = 0.22926E-01 rms(broyden)= 0.22917E-01
rms(prec ) = 0.29847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
2.5678 2.4860 1.6860 1.6860 1.0433 1.0433 0.7762 0.7762 0.5167 0.5167
0.4132 0.3081 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78136.40310645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65114258
PAW double counting = 82365.73820393 -81969.13599536
entropy T*S EENTRO = 0.14360963
eigenvalues EBANDS = -5215.99509716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52531022 eV
energy without entropy = -846.66891985 energy(sigma->0) = -846.57318010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.2169940E-02 (-0.5680047E-03)
number of electron 560.0000375 magnetization
augmentation part 41.6622308 magnetization
Broyden mixing:
rms(total) = 0.16437E-01 rms(broyden)= 0.16116E-01
rms(prec ) = 0.22511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.9529 2.5627 1.5802 1.5802 1.0866 1.0866 0.8239 0.8239 0.7332 0.5447
0.5447 0.4226 0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78142.94921565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65465487
PAW double counting = 82404.81105088 -82008.20683531
entropy T*S EENTRO = 0.14359291
eigenvalues EBANDS = -5209.45666046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52748016 eV
energy without entropy = -846.67107307 energy(sigma->0) = -846.57534446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2196020E-02 (-0.2412777E-03)
number of electron 560.0000374 magnetization
augmentation part 41.6627228 magnetization
Broyden mixing:
rms(total) = 0.81293E-02 rms(broyden)= 0.81047E-02
rms(prec ) = 0.10837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
3.4494 2.5840 1.5013 1.5013 1.5566 0.9967 0.9967 0.7886 0.7886 0.6654
0.5428 0.5428 0.4213 0.3077 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78149.61579337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68026161
PAW double counting = 82390.91341403 -81994.30371517
entropy T*S EENTRO = 0.14582824
eigenvalues EBANDS = -5202.82560414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52967618 eV
energy without entropy = -846.67550442 energy(sigma->0) = -846.57828560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.2938144E-02 (-0.1877291E-03)
number of electron 560.0000374 magnetization
augmentation part 41.6620915 magnetization
Broyden mixing:
rms(total) = 0.98019E-02 rms(broyden)= 0.97066E-02
rms(prec ) = 0.13383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
4.2357 2.5937 1.8902 1.5949 1.5949 0.9873 0.9873 0.8278 0.7162 0.7162
0.5859 0.5859 0.5193 0.4260 0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78154.68347953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69350037
PAW double counting = 82390.70772239 -81994.09745634
entropy T*S EENTRO = 0.14658181
eigenvalues EBANDS = -5197.77541564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53261433 eV
energy without entropy = -846.67919614 energy(sigma->0) = -846.58147493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1833563E-02 (-0.5202933E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6621350 magnetization
Broyden mixing:
rms(total) = 0.85487E-02 rms(broyden)= 0.85433E-02
rms(prec ) = 0.11357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
4.3786 2.6043 2.1089 1.5792 1.5792 0.9756 0.9756 0.6867 0.6867 0.8986
0.7385 0.7385 0.5218 0.5218 0.4204 0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78157.91995814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69719013
PAW double counting = 82403.76225535 -82007.15235880
entropy T*S EENTRO = 0.14664752
eigenvalues EBANDS = -5194.54415656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53444789 eV
energy without entropy = -846.68109541 energy(sigma->0) = -846.58333040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.7097483E-03 (-0.1532801E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6619396 magnetization
Broyden mixing:
rms(total) = 0.47257E-02 rms(broyden)= 0.47103E-02
rms(prec ) = 0.63111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
4.5852 2.6681 2.2941 1.5333 1.5333 1.1263 1.1263 1.0508 0.7367 0.7367
0.7898 0.7898 0.5354 0.5354 0.4921 0.4237 0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78159.13143303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70015795
PAW double counting = 82415.40592398 -82018.79822744
entropy T*S EENTRO = 0.14650327
eigenvalues EBANDS = -5193.33401499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53515764 eV
energy without entropy = -846.68166091 energy(sigma->0) = -846.58399206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.8761192E-03 (-0.1049561E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6615633 magnetization
Broyden mixing:
rms(total) = 0.18332E-02 rms(broyden)= 0.17994E-02
rms(prec ) = 0.25448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
5.8815 2.6527 2.5123 1.5172 1.5172 1.3786 1.1035 1.1035 0.9006 0.9006
0.7357 0.7357 0.6584 0.5537 0.5537 0.5215 0.4222 0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78160.34013384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70187010
PAW double counting = 82425.78441845 -82029.17914458
entropy T*S EENTRO = 0.14631470
eigenvalues EBANDS = -5192.12529120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53603376 eV
energy without entropy = -846.68234846 energy(sigma->0) = -846.58480532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.6912289E-03 (-0.5173757E-05)
number of electron 560.0000374 magnetization
augmentation part 41.6617908 magnetization
Broyden mixing:
rms(total) = 0.12894E-02 rms(broyden)= 0.12784E-02
rms(prec ) = 0.15452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
6.4512 2.7544 2.4977 1.9406 1.5690 1.5690 1.0427 1.0427 1.0156 1.0156
0.7485 0.7485 0.7481 0.7481 0.5486 0.5486 0.5154 0.4222 0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78161.57498218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70204356
PAW double counting = 82429.87838775 -82033.27330069
entropy T*S EENTRO = 0.14625342
eigenvalues EBANDS = -5190.89105946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53672499 eV
energy without entropy = -846.68297840 energy(sigma->0) = -846.58547612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3030764E-03 (-0.2270171E-05)
number of electron 560.0000374 magnetization
augmentation part 41.6616842 magnetization
Broyden mixing:
rms(total) = 0.13664E-02 rms(broyden)= 0.13548E-02
rms(prec ) = 0.17613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
7.2808 2.9960 2.5734 2.3905 1.4995 1.4995 1.1679 1.1679 1.0417 1.0417
0.7366 0.7366 0.8760 0.7463 0.7463 0.5459 0.5459 0.5129 0.4223 0.3076
0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78161.94630952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70250951
PAW double counting = 82429.12452677 -82032.51997396
entropy T*S EENTRO = 0.14613924
eigenvalues EBANDS = -5190.51985271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53702806 eV
energy without entropy = -846.68316731 energy(sigma->0) = -846.58574114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1468562E-03 (-0.1244270E-05)
number of electron 560.0000374 magnetization
augmentation part 41.6616093 magnetization
Broyden mixing:
rms(total) = 0.96879E-03 rms(broyden)= 0.96841E-03
rms(prec ) = 0.12449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
7.3073 2.9129 2.4823 2.4823 1.4173 1.4173 1.2807 1.2807 1.0259 1.0259
0.7340 0.7340 0.8958 0.7649 0.7649 0.5511 0.5511 0.6049 0.5214 0.4222
0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78162.18259732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70275304
PAW double counting = 82428.55092645 -82031.94643419
entropy T*S EENTRO = 0.14612044
eigenvalues EBANDS = -5190.28387596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53717492 eV
energy without entropy = -846.68329536 energy(sigma->0) = -846.58588173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2009055E-04 (-0.4406038E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6616184 magnetization
Broyden mixing:
rms(total) = 0.64696E-03 rms(broyden)= 0.64598E-03
rms(prec ) = 0.80248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
7.3052 3.0612 2.4936 2.0762 2.0762 1.3455 1.3455 1.2577 1.0014 0.9711
0.9711 0.9152 0.9152 0.7400 0.7400 0.6867 0.6867 0.5461 0.5461 0.5129
0.4222 0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78162.17929297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70250697
PAW double counting = 82427.85623055 -82031.25145341
entropy T*S EENTRO = 0.14612399
eigenvalues EBANDS = -5190.28724276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53719501 eV
energy without entropy = -846.68331900 energy(sigma->0) = -846.58590300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2466494E-04 (-0.1848174E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6616498 magnetization
Broyden mixing:
rms(total) = 0.58448E-03 rms(broyden)= 0.58439E-03
rms(prec ) = 0.75566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
7.8298 3.7899 2.6084 2.4229 2.4229 1.4922 1.4922 1.1560 1.1560 1.0687
1.0687 0.7376 0.7376 0.8653 0.8653 0.7550 0.7550 0.7570 0.5475 0.5475
0.5147 0.4222 0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78162.15668605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70197045
PAW double counting = 82427.84714146 -82031.24226617
entropy T*S EENTRO = 0.14609014
eigenvalues EBANDS = -5190.30940212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53721967 eV
energy without entropy = -846.68330981 energy(sigma->0) = -846.58591639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2275498E-04 (-0.3168125E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6616538 magnetization
Broyden mixing:
rms(total) = 0.18392E-03 rms(broyden)= 0.17403E-03
rms(prec ) = 0.20860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
7.8891 3.9134 2.5460 2.5460 1.7187 1.7187 1.4052 1.4052 1.2919 1.0201
1.0201 0.7385 0.7385 1.0319 0.8851 0.8851 0.8982 0.7445 0.7445 0.5476
0.5476 0.5148 0.4222 0.3076 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78162.17436580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70213624
PAW double counting = 82427.55677123 -82030.95181432
entropy T*S EENTRO = 0.14607357
eigenvalues EBANDS = -5190.29197596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53724243 eV
energy without entropy = -846.68331600 energy(sigma->0) = -846.58593362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3425135E-05 (-0.1114568E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6616538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.75876162
-Hartree energ DENC = -78162.17540866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70232981
PAW double counting = 82427.41217806 -82030.80724197
entropy T*S EENTRO = 0.14606436
eigenvalues EBANDS = -5190.29110006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53724585 eV
energy without entropy = -846.68331022 energy(sigma->0) = -846.58593397
--------------------------------------------------------------------------------------------------------
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 -90.0884 2 -90.1043 3 -90.1494 4 -89.9160 5 -89.9739
6 -90.1006 7 -90.3025 8 -90.0419 9 -90.0610 10 -89.6393
11 -89.9154 12 -90.2251 13 -90.0985 14 -90.0232 15 -90.2118
16 -90.0655 17 -90.9616 18 -89.9198 19 -90.1770 20 -90.0696
21 -90.2580 22 -90.0097 23 -89.9941 24 -90.5751 25 -89.9206
26 -90.3305 27 -90.0808 28 -91.0600 29 -90.6718 30 -90.4298
31 -90.1686 32 -75.4699 33 -76.0878 34 -75.9799 35 -76.0217
36 -76.4649 37 -75.9327 38 -75.9756 39 -75.6910 40 -75.9818
41 -76.1055 42 -76.0031 43 -75.7276 44 -75.9639 45 -76.2527
46 -75.9389 47 -76.5109 48 -75.4524 49 -75.9373 50 -75.9357
51 -75.8718 52 -76.4512 53 -76.0510 54 -75.9921 55 -76.1006
56 -75.9894 57 -76.0830 58 -75.9993 59 -76.1437 60 -75.9355
61 -75.9061 62 -76.3673 63 -75.4585 64 -76.2508 65 -75.9424
66 -76.7072 67 -76.4981 68 -76.1950 69 -75.9442 70 -76.4009
71 -76.0021 72 -76.1920 73 -75.9956 74 -76.3492 75 -76.0073
76 -76.5033 77 -76.0560 78 -76.1675 79 -75.4567 80 -75.8774
81 -75.9246 82 -76.3757 83 -76.5023 84 -75.9848 85 -75.9724
86 -76.7404 87 -76.0121 88 -76.3316 89 -76.0081 90 -76.2363
91 -75.9458 92 -76.1090 93 -75.9582 94 -75.7858 95 -76.3199
96 -76.1827 97 -76.1309 98 -76.1496 99 -75.7182 100 -75.8911
101 -75.8074 102 -38.9500 103 -40.6961 104 -38.9630 105 -40.6743
106 -38.9323 107 -40.7237 108 -38.9505 109 -40.7286 110 -40.1791
111 -40.2179 112 -40.3812 113 -39.9931 114 -39.7679 115 -40.3104
116 -40.1877 117 -39.9028
E-fermi : -2.3002 XC(G=0): -6.1314 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2015 2.00000
2 -21.6767 2.00000
3 -21.6117 2.00000
4 -21.5191 2.00000
5 -21.5072 2.00000
6 -21.3879 2.00000
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195 -4.4030 2.00000
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216 -3.8595 2.00000
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225 -3.6540 2.00000
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231 -3.5542 2.00000
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233 -3.5358 2.00000
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235 -3.4765 2.00000
236 -3.4172 2.00000
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239 -3.3764 2.00000
240 -3.3612 2.00000
241 -3.3550 2.00000
242 -3.3164 2.00000
243 -3.2902 2.00000
244 -3.2703 2.00000
245 -3.2401 2.00000
246 -3.2146 2.00000
247 -3.1911 2.00000
248 -3.1649 2.00000
249 -3.1525 2.00000
250 -3.1460 2.00000
251 -3.1166 2.00000
252 -3.0888 2.00000
253 -3.0723 2.00000
254 -3.0508 2.00000
255 -3.0135 2.00001
256 -2.9996 2.00001
257 -2.9911 2.00001
258 -2.9572 2.00003
259 -2.9530 2.00004
260 -2.9379 2.00006
261 -2.9237 2.00010
262 -2.9062 2.00016
263 -2.8780 2.00034
264 -2.8615 2.00053
265 -2.8463 2.00078
266 -2.8329 2.00108
267 -2.7569 2.00576
268 -2.7419 2.00770
269 -2.6938 2.01772
270 -2.6674 2.02617
271 -2.6531 2.03168
272 -2.6018 2.05462
273 -2.5457 2.07091
274 -2.5381 2.07051
275 -2.4967 2.04645
276 -2.4845 2.02986
277 -2.4517 1.95660
278 -2.4269 1.86869
279 -2.4019 1.74961
280 -2.3905 1.68429
281 2.6876 -0.00000
282 3.1132 0.00000
283 3.6626 0.00000
284 4.0446 0.00000
285 4.3701 0.00000
286 4.3868 0.00000
287 4.4513 0.00000
288 4.5830 0.00000
289 4.6553 0.00000
290 4.8390 0.00000
291 4.9889 0.00000
292 5.0669 0.00000
293 5.1039 0.00000
294 5.2402 0.00000
295 5.2980 0.00000
296 5.3431 0.00000
297 5.3934 0.00000
298 5.4542 0.00000
299 5.4985 0.00000
300 5.5523 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 57544.93100 57711.06907-69105.43033 22.28800 289.93745 -213.72396
Hartree 67682.18704 67431.38513-56951.34709 31.87763 287.65033 -104.08217
E(xc) -2611.11671 -2609.00253 -2610.81684 0.88507 -0.07089 -0.51052
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.6366246 -25.5807930 -42.6569182 7.3728036 -0.4505966 1.4044689
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.899E+02 -.864E+02 0.457E+02 0.604E-12 0.384E-12 0.853E-12 0.899E+02 0.864E+02 -.456E+02 0.256E-02 -.505E-02 -.100E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.028734 0.040038 0.023199
3.58065 1.22216 7.20237 -0.060061 -0.052903 0.030276
2.96587 0.87199 14.27606 0.064583 0.008306 0.098386
0.91763 3.88766 3.51309 -0.025416 -0.007523 0.093962
0.84938 3.73618 10.84339 -0.092128 0.284711 -0.536804
3.36384 3.62790 5.36278 0.018133 0.006326 0.074868
3.32406 3.42796 12.59919 -0.016236 -0.068252 -0.155407
1.19462 6.16473 8.95528 -0.033018 -0.130994 0.101594
3.63807 6.09720 7.19090 0.022198 0.017171 0.108067
3.09890 5.83630 14.40247 0.038447 0.006623 0.122873
1.04515 8.74535 3.44062 0.020904 -0.006398 0.100276
0.79931 8.55019 10.86674 0.277620 -0.074399 -0.032493
3.44327 8.50887 5.35962 -0.006233 -0.041109 0.105842
3.30847 8.19249 12.62194 -0.026199 0.155585 -0.094684
6.02722 1.70194 9.06670 0.051799 -0.090943 -0.219754
8.41137 0.97806 7.22696 0.070476 0.003914 0.010539
7.91696 1.18950 14.44737 -0.093905 0.013610 0.028126
5.75312 3.60997 3.48643 0.012149 0.016244 0.093723
5.78579 4.15253 10.80634 -0.215208 0.862218 -0.329306
8.19149 3.40094 5.38287 0.024536 0.005340 0.093189
8.10293 3.44752 12.56123 0.020608 0.014288 0.026517
6.09912 6.62892 9.02959 -0.061277 -0.053628 0.118841
8.47371 5.90592 7.15372 -0.005659 0.033257 0.083797
7.93309 6.39942 15.30095 0.144451 0.195763 -0.030833
5.82431 8.48726 3.46446 -0.002431 0.014561 0.093320
5.68854 9.02657 10.85883 0.362385 -0.650758 0.541688
8.28989 8.29991 5.31138 0.006934 -0.006916 0.134457
8.13311 8.34650 12.77290 -0.031506 -0.045690 0.035317
9.39699 3.78882 15.24107 0.027016 0.017171 -0.053211
5.30866 2.12331 15.31485 -0.063891 -0.210207 -0.222566
6.09184 4.71434 16.89879 -0.722678 0.524563 0.585566
0.63546 0.18203 2.42785 -0.013222 -0.007320 -0.033590
0.73207 0.31376 10.27931 -0.124696 0.003541 -0.077144
2.87554 2.37976 6.29488 -0.005997 0.043934 -0.024426
2.99619 1.84292 12.95371 0.003661 0.056566 0.043706
1.44258 2.65182 2.52740 0.007111 0.004968 -0.044325
1.45982 2.72874 9.72879 -0.031909 -0.073807 -0.030762
4.01271 4.80434 6.28263 0.007587 -0.110022 -0.060589
3.44985 4.31612 13.96512 0.004478 -0.070490 -0.044574
4.47080 3.04400 4.31939 0.059691 -0.023312 -0.054789
4.30768 3.68722 11.26732 -0.547417 -0.643056 1.483688
2.10813 4.27747 4.56105 -0.071837 0.018767 -0.058688
1.86704 3.95544 12.05913 -0.002301 0.003762 0.010781
2.54297 0.71836 8.35384 0.041788 -0.001502 -0.028116
1.46992 0.73636 14.92031 0.025048 -0.005665 -0.034589
0.07447 1.44374 7.88135 -0.022286 0.025476 -0.041384
8.72912 2.25734 15.40678 -0.024892 0.021050 0.032356
0.43282 5.10407 2.57692 0.003160 -0.001566 -0.021818
0.62879 5.16990 10.11027 -0.210190 0.089855 -0.294641
2.94232 7.26556 6.29074 -0.023023 0.083818 -0.069276
3.64991 6.70739 13.13379 0.016509 -0.030442 -0.089471
1.55355 7.46494 2.50534 0.000802 -0.013947 -0.035786
1.34154 7.61766 9.66182 -0.035008 0.077526 0.046601
4.04763 9.70253 6.29233 0.017550 -0.064850 -0.046768
3.62355 9.18862 13.87043 -0.019895 0.081438 0.017470
4.58206 7.92083 4.35471 0.065670 0.006611 -0.046547
4.22387 8.51366 11.33720 0.397110 0.237571 -0.463935
2.21342 9.14452 4.50882 -0.071408 0.019994 -0.059230
1.76190 8.45702 12.17905 -0.024594 -0.013447 -0.010855
2.63791 5.65983 8.40368 0.021701 0.019467 -0.052828
0.21787 6.29261 7.66720 0.003537 0.041788 -0.051154
9.10181 5.31954 15.86279 -0.181928 -0.040105 0.014047
5.37499 9.65934 2.45523 0.032207 -0.019914 -0.030799
5.54627 0.81586 10.35004 0.084525 -0.051050 0.240867
7.90330 1.93310 6.01566 -0.023671 0.065937 -0.033332
7.61212 1.95047 13.02123 -0.011124 0.023070 0.012369
6.27660 2.34148 2.54339 -0.002930 -0.009708 -0.037513
6.35765 3.19769 9.61702 0.059106 -0.045418 0.192699
8.50401 4.36893 6.64983 -0.003545 -0.109387 -0.088606
8.91007 4.19376 13.73611 -0.040657 -0.012245 -0.000180
9.43985 3.24281 4.36181 0.097328 -0.018055 -0.078265
9.16057 3.21527 11.41894 1.168281 -0.275598 -1.790075
6.91752 3.98328 4.56456 -0.073670 0.020888 -0.056198
6.81777 4.26108 12.05876 0.015150 0.003240 0.034683
7.33201 0.98390 8.43668 -0.100243 0.031119 0.062481
6.50606 0.94044 15.26633 -0.008142 0.190146 0.061634
4.89063 1.84584 7.92346 0.038047 0.016249 0.048858
3.85071 1.43774 15.54186 -0.049081 0.001920 -0.039240
5.33828 4.79881 2.48351 0.016285 0.009529 -0.050787
5.66636 5.67604 10.26968 -0.175448 0.025090 -0.311063
7.98832 6.81285 5.89714 -0.019299 0.073476 -0.067797
8.02890 7.00590 13.74898 -0.081324 -0.010484 0.058842
6.31671 7.20436 2.52549 0.008144 -0.000773 -0.031990
6.25662 8.12866 9.63391 -0.009926 0.110051 -0.060051
8.60621 9.23844 6.60336 0.004978 -0.079675 -0.066121
8.62755 9.53739 13.90258 -0.026307 -0.008780 0.012251
9.53717 8.16664 4.29089 0.095710 -0.004126 -0.075928
9.06503 8.10797 11.39279 -0.829238 0.201065 1.834079
7.01990 8.89665 4.49628 -0.083210 0.052879 -0.079343
6.69656 8.85627 12.17038 0.022443 -0.003025 0.034588
7.50172 6.09504 8.43550 0.002522 -0.018093 -0.028326
6.53944 5.57317 15.56329 0.150069 0.088658 -0.085388
5.00684 6.67406 7.83667 -0.032458 0.013729 -0.082562
3.89157 6.02744 15.81461 -0.210507 0.415878 0.267191
5.48088 3.28247 16.41606 -0.095124 -0.129851 -0.030211
5.30632 2.70124 13.76776 0.005176 0.046382 0.029937
8.10410 7.62307 16.38500 -0.018056 -0.002283 -0.022608
1.17832 3.55553 15.74032 0.012723 0.011663 -0.002167
1.55485 6.33955 14.56696 -0.087412 0.056584 -0.073089
7.37042 4.23467 17.79941 0.348616 -0.461035 0.205729
5.12590 5.57708 17.96979 0.235352 -0.304094 -0.726820
0.94317 1.12583 2.52410 -0.000730 -0.005484 0.006290
1.88421 2.93589 1.71068 0.007091 -0.012252 0.020652
0.87289 5.99837 2.57787 -0.000319 -0.008110 0.011625
1.98471 7.71363 1.67129 0.001322 -0.009731 0.035121
5.71013 0.85173 2.54231 0.001217 -0.014727 -0.011517
6.65283 2.60701 1.68821 0.001986 -0.006596 0.026290
5.71277 5.72099 2.54868 0.005614 -0.006721 0.008974
6.70632 7.45709 1.67235 0.007911 -0.012024 0.031532
5.98251 2.27132 13.19587 -0.037935 0.001378 0.059741
0.79175 0.17935 14.48664 0.019114 0.014083 0.008062
7.50527 8.38433 16.29290 0.024545 -0.022617 0.019547
1.42129 2.60515 15.75817 0.001179 0.009297 -0.003194
1.03882 6.01797 15.33117 -0.070916 0.004842 0.049592
8.07690 4.87095 17.94950 0.335009 0.274989 0.081362
5.36960 5.43304 18.89518 0.164743 -0.109579 0.115641
3.62433 6.68865 16.49058 0.182419 -0.507274 -0.510197
-----------------------------------------------------------------------------------
total drift: -0.022829 -0.012764 0.024806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5372458544 eV
energy without entropy= -846.6833102152 energy(sigma->0) = -846.58593397
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.144
6 0.619 0.975 0.509 2.103
7 0.606 0.925 0.468 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.993 0.507 2.131
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 2.158
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.989 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 0.617 0.929 0.454 2.000
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.889 0.430 1.917
29 0.622 0.948 0.466 2.036
30 0.624 0.969 0.489 2.083
31 0.621 0.951 0.472 2.043
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 2.972 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 2.992 0.007 4.238
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 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 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 2.947 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 4.245
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 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.947 0.007 4.195
77 1.231 3.006 0.005 4.241
78 1.242 2.971 0.007 4.221
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 2.962 0.004 4.194
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 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.238 2.959 0.006 4.202
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 2.965 0.010 4.216
95 1.229 3.003 0.005 4.237
96 1.246 2.976 0.011 4.233
97 1.244 2.953 0.011 4.207
98 1.247 2.955 0.011 4.213
99 1.245 2.962 0.010 4.217
100 1.244 2.968 0.011 4.224
101 1.246 2.940 0.011 4.197
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 0.156
115 0.156 0.006 0.000 0.162
116 0.156 0.006 0.000 0.162
117 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 108.14 239.27 16.09 363.50
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1107.187
User time (sec): 882.034
System time (sec): 225.153
Elapsed time (sec): 1107.973
Maximum memory used (kb): 948508.
Average memory used (kb): N/A
Minor page faults: 364940
Major page faults: 0
Voluntary context switches: 26324