iterations/neb0_image09_iter14_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:57:47
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 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 0.351 0.537- 43 1.64 39 1.64 35 1.66 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 0.319 0.599 0.615- 39 1.62 94 1.63 99 1.63 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 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 0.813 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 0.816 0.657 0.653- 97 1.64 92 1.65 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.216 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.622 0.485 0.722- 95 1.64 101 1.66 100 1.66 92 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.66
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 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 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 0.374 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.147 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 0.673 0.570 0.664- 24 1.65 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.620 0.676- 117 0.97 10 1.63
95 0.566 0.335 0.701- 30 1.62 31 1.64
96 0.545 0.278 0.588- 110 0.98 30 1.65
97 0.832 0.783 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 0.758 0.433 0.759- 115 0.97 31 1.66
101 0.527 0.573 0.768- 116 0.98 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.106 0.617 0.654- 99 0.98
115 0.831 0.498 0.766- 100 0.97
116 0.552 0.556 0.808- 101 0.98
117 0.373 0.688 0.704- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304281260 0.089390620 0.609452620
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340709020 0.351192780 0.537375660
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318601160 0.598864490 0.614916120
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339475440 0.840844320 0.538730200
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812600800 0.122046780 0.616592810
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831581590 0.353770210 0.536195220
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.815667720 0.657097700 0.652953400
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834690030 0.856579360 0.545136010
0.964291220 0.388801360 0.650514520
0.545116520 0.216276200 0.653444950
0.622409150 0.485169570 0.721615390
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307676260 0.188672980 0.552877680
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353776290 0.442579020 0.595945300
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191441860 0.405876700 0.514683490
0.260968990 0.073721060 0.356579720
0.150857400 0.075701170 0.636824680
0.007642540 0.148162020 0.336411780
0.895831290 0.231504740 0.657545270
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374281840 0.687764830 0.560400270
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371745620 0.942985920 0.592154020
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180703520 0.868086120 0.519851550
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935020610 0.546170240 0.676962160
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781087470 0.200168450 0.555770690
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914172220 0.430359640 0.586287840
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699652580 0.437252880 0.514721000
0.752439570 0.100971920 0.360115750
0.668057850 0.095586840 0.651510280
0.501895550 0.189427200 0.338209490
0.394797060 0.147391070 0.663372400
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823780150 0.719282970 0.586752620
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885415530 0.978609060 0.593383580
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687259300 0.908862610 0.519495380
0.769855280 0.625497020 0.360065400
0.672975780 0.569896640 0.663733870
0.513820880 0.684917630 0.334504850
0.398366780 0.619559030 0.675631290
0.565631980 0.334805500 0.701050120
0.544844020 0.277570760 0.587798240
0.831615510 0.782503170 0.699406720
0.121016950 0.364840140 0.671865840
0.160008910 0.650760460 0.621648050
0.757560430 0.432649810 0.758805040
0.527402680 0.572901830 0.767670730
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
0.613951730 0.233317220 0.563329280
0.081349820 0.018614240 0.618356520
0.770161240 0.860602690 0.695482460
0.145717580 0.267206530 0.672563450
0.106428120 0.617474620 0.654163790
0.831029320 0.497891630 0.765995390
0.552389230 0.556248800 0.807574900
0.372754840 0.688272730 0.703928340
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
0.30428126 0.08939062 0.60945262
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34070902 0.35119278 0.53737566
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31860116 0.59886449 0.61491612
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33947544 0.84084432 0.53873020
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81260080 0.12204678 0.61659281
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83158159 0.35377021 0.53619522
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81566772 0.65709770 0.65295340
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83469003 0.85657936 0.54513601
0.96429122 0.38880136 0.65051452
0.54511652 0.21627620 0.65344495
0.62240915 0.48516957 0.72161539
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30767626 0.18867298 0.55287768
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35377629 0.44257902 0.59594530
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19144186 0.40587670 0.51468349
0.26096899 0.07372106 0.35657972
0.15085740 0.07570117 0.63682468
0.00764254 0.14816202 0.33641178
0.89583129 0.23150474 0.65754527
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37428184 0.68776483 0.56040027
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37174562 0.94298592 0.59215402
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18070352 0.86808612 0.51985155
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93502061 0.54617024 0.67696216
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78108747 0.20016845 0.55577069
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91417222 0.43035964 0.58628784
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965258 0.43725288 0.51472100
0.75243957 0.10097192 0.36011575
0.66805785 0.09558684 0.65151028
0.50189555 0.18942720 0.33820949
0.39479706 0.14739107 0.66337240
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82378015 0.71928297 0.58675262
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88541553 0.97860906 0.59338358
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68725930 0.90886261 0.51949538
0.76985528 0.62549702 0.36006540
0.67297578 0.56989664 0.66373387
0.51382088 0.68491763 0.33450485
0.39836678 0.61955903 0.67563129
0.56563198 0.33480550 0.70105012
0.54484402 0.27757076 0.58779824
0.83161551 0.78250317 0.69940672
0.12101695 0.36484014 0.67186584
0.16000891 0.65076046 0.62164805
0.75756043 0.43264981 0.75880504
0.52740268 0.57290183 0.76767073
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
0.61395173 0.23331722 0.56332928
0.08134982 0.01861424 0.61835652
0.77016124 0.86060269 0.69548246
0.14571758 0.26720653 0.67256345
0.10642812 0.61747462 0.65416379
0.83102932 0.49789163 0.76599539
0.55238923 0.55624880 0.80757490
0.37275484 0.68827273 0.70392834
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96501397 0.87105081 14.27806096
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31997772 3.42213483 12.58946500
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10455166 5.83552723 14.40605809
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30795732 8.19345612 12.62119873
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91824223 1.18926288 14.44533904
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10319712 3.44725013 12.56181003
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.94812728 6.40297026 15.29718331
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13348675 8.34678339 12.77127200
9.39636222 3.78860487 15.24004601
5.31178981 2.10746450 15.30869919
6.06495393 4.72764754 16.90577444
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99809593 1.83848989 12.95264137
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44730938 4.31263160 13.96161579
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86547075 3.95499245 12.05784011
2.54296535 0.71836160 8.35383557
1.47000278 0.73765642 14.91932482
0.07447136 1.44373813 7.88134753
8.72926676 2.25585627 15.40476017
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64712202 6.70180059 13.12887820
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62240828 9.18875656 13.87279489
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76083292 8.45890894 12.17891576
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11114003 5.32205759 15.85965286
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61116626 1.95050543 13.02041788
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90798665 4.19356205 13.73536390
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81763863 4.26073198 12.05871888
7.33201195 0.98390270 8.43667655
6.50976947 0.93142876 15.26337436
4.89063085 1.84583925 7.92346370
3.84702889 1.43622575 15.54127631
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02717739 7.00892343 13.74625262
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62777226 9.53587984 13.90160063
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69687454 8.85624811 12.17057152
7.50171620 6.09504312 8.43549697
6.55769135 5.55325523 15.54974471
5.00683508 6.67405656 7.83667258
3.88181338 6.03718145 15.82847366
5.51169902 3.26245193 16.42397788
5.30913448 2.70473831 13.77074907
8.10352765 7.62496129 16.38547683
1.17922789 3.55511907 15.74025790
1.55917802 6.34121817 14.56377159
7.38191125 4.21587820 17.77704166
5.13918048 5.58253876 17.98474421
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
5.98254212 2.27351765 13.19749811
0.79269868 0.18138311 14.48665868
7.50469757 8.38598800 16.29354052
1.41991873 2.60374593 15.75660129
1.03706966 6.01687029 15.32553994
8.09781562 4.85161537 17.94549488
5.38265742 5.42026631 18.91960633
3.63224244 6.70674973 16.49140789
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1350
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) : 0.4234739E+04 (-0.2386044E+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 = 46155.31324320
-Hartree energ DENC = -76264.94177390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75198721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01326004
eigenvalues EBANDS = -1928.45799052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.73864243 eV
energy without entropy = 4234.72538239 energy(sigma->0) = 4234.73422241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661374E+04 (-0.4560812E+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 = 46155.31324320
-Hartree energ DENC = -76264.94177390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75198721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01596780
eigenvalues EBANDS = -6589.83472283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.63538212 eV
energy without entropy = -426.65134992 energy(sigma->0) = -426.64070472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160921E+03 (-0.5138748E+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 = 46155.31324320
-Hartree energ DENC = -76264.94177390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75198721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16218401
eigenvalues EBANDS = -7106.07302780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.72747088 eV
energy without entropy = -942.88965489 energy(sigma->0) = -942.78153222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1237446E+02 (-0.1232864E+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 = 46155.31324320
-Hartree energ DENC = -76264.94177390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75198721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16958930
eigenvalues EBANDS = -7118.45489281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.10193060 eV
energy without entropy = -955.27151990 energy(sigma->0) = -955.15846037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4077521E+00 (-0.4072189E+00)
number of electron 560.0000443 magnetization
augmentation part 51.8727246 magnetization
Broyden mixing:
rms(total) = 0.81174E+01 rms(broyden)= 0.81117E+01
rms(prec ) = 0.84301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -76264.94177390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75198721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16875294
eigenvalues EBANDS = -7118.86180859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.50968274 eV
energy without entropy = -955.67843568 energy(sigma->0) = -955.56593372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079038E+03 (-0.4708911E+02)
number of electron 560.0000372 magnetization
augmentation part 42.2327223 magnetization
Broyden mixing:
rms(total) = 0.37596E+01 rms(broyden)= 0.37572E+01
rms(prec ) = 0.37933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -77591.65386904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.56068486
PAW double counting = 45861.27175043 -45464.61467099
entropy T*S EENTRO = 0.07900659
eigenvalues EBANDS = -5744.27916287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.60584681 eV
energy without entropy = -847.68485340 energy(sigma->0) = -847.63218234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6190114E+00 (-0.1465557E+01)
number of electron 560.0000371 magnetization
augmentation part 41.5527272 magnetization
Broyden mixing:
rms(total) = 0.14789E+01 rms(broyden)= 0.14787E+01
rms(prec ) = 0.15084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2856 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -77809.97179646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.65533513
PAW double counting = 65399.39628067 -65002.40690107
entropy T*S EENTRO = 0.12094260
eigenvalues EBANDS = -5536.81111052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98683545 eV
energy without entropy = -847.10777806 energy(sigma->0) = -847.02714966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2858306E+00 (-0.1976873E+00)
number of electron 560.0000375 magnetization
augmentation part 41.7696252 magnetization
Broyden mixing:
rms(total) = 0.60228E+00 rms(broyden)= 0.60218E+00
rms(prec ) = 0.62223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
1.0768 1.0768 2.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -77921.67212355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.73093894
PAW double counting = 75790.67440061 -75393.70413493
entropy T*S EENTRO = 0.03152291
eigenvalues EBANDS = -5428.79202306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70100489 eV
energy without entropy = -846.73252780 energy(sigma->0) = -846.71151253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.1015590E+00 (-0.7393286E-01)
number of electron 560.0000375 magnetization
augmentation part 41.6932372 magnetization
Broyden mixing:
rms(total) = 0.14179E+00 rms(broyden)= 0.14159E+00
rms(prec ) = 0.15626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
2.4978 1.1262 1.1262 0.7891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78041.75315417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.77195602
PAW double counting = 82414.87583741 -82018.44706005
entropy T*S EENTRO = 0.04923874
eigenvalues EBANDS = -5313.12667804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59944589 eV
energy without entropy = -846.64868463 energy(sigma->0) = -846.61585881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3346051E-01 (-0.1385996E-01)
number of electron 560.0000374 magnetization
augmentation part 41.6623951 magnetization
Broyden mixing:
rms(total) = 0.12051E+00 rms(broyden)= 0.12031E+00
rms(prec ) = 0.13727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
2.5131 1.1886 1.1066 0.7500 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78074.10144676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87287816
PAW double counting = 83069.67450331 -82673.27790452
entropy T*S EENTRO = 0.09535472
eigenvalues EBANDS = -5281.85978447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56598539 eV
energy without entropy = -846.66134010 energy(sigma->0) = -846.59777029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.3075252E-01 (-0.4844627E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6636863 magnetization
Broyden mixing:
rms(total) = 0.84175E-01 rms(broyden)= 0.83755E-01
rms(prec ) = 0.98025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
2.5238 1.4208 1.0246 0.8374 0.8374 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78080.51738868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98442197
PAW double counting = 82916.24997434 -82519.81270549
entropy T*S EENTRO = 0.12518054
eigenvalues EBANDS = -5275.59512973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53523286 eV
energy without entropy = -846.66041340 energy(sigma->0) = -846.57695971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.5271404E-02 (-0.7525372E-02)
number of electron 560.0000373 magnetization
augmentation part 41.6618653 magnetization
Broyden mixing:
rms(total) = 0.89977E-01 rms(broyden)= 0.89533E-01
rms(prec ) = 0.10715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
2.5430 1.3808 1.0514 0.8882 0.8882 0.4147 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78092.10555066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14173890
PAW double counting = 82709.95245972 -82313.46587841
entropy T*S EENTRO = 0.13291237
eigenvalues EBANDS = -5264.21605758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52996146 eV
energy without entropy = -846.66287383 energy(sigma->0) = -846.57426558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.4815819E-02 (-0.8579206E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6621254 magnetization
Broyden mixing:
rms(total) = 0.55696E-01 rms(broyden)= 0.55057E-01
rms(prec ) = 0.74387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
2.5350 1.7670 0.9842 0.9842 0.8837 0.8837 0.3631 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78098.85426107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20081780
PAW double counting = 82687.86317613 -82291.36219824
entropy T*S EENTRO = 0.13243187
eigenvalues EBANDS = -5257.53552632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52514564 eV
energy without entropy = -846.65757751 energy(sigma->0) = -846.56928960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.5331675E-02 (-0.6155324E-02)
number of electron 560.0000373 magnetization
augmentation part 41.6610991 magnetization
Broyden mixing:
rms(total) = 0.51117E-01 rms(broyden)= 0.50747E-01
rms(prec ) = 0.61952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
2.5690 1.8815 1.0497 1.0497 1.0234 0.6675 0.6675 0.3137 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78111.90532549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30474219
PAW double counting = 82498.44363255 -82101.89942379
entropy T*S EENTRO = 0.14071285
eigenvalues EBANDS = -5244.63456646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51981397 eV
energy without entropy = -846.66052681 energy(sigma->0) = -846.56671825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.5537469E-02 (-0.2238772E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6604465 magnetization
Broyden mixing:
rms(total) = 0.18500E-01 rms(broyden)= 0.18243E-01
rms(prec ) = 0.29283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.5554 2.4342 1.0595 1.0595 0.9902 0.9902 0.6335 0.6335 0.3117 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78120.97418132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38165814
PAW double counting = 82408.51961601 -82011.94579167
entropy T*S EENTRO = 0.14031263
eigenvalues EBANDS = -5235.66630447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51427650 eV
energy without entropy = -846.65458913 energy(sigma->0) = -846.56104737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.5093074E-04 (-0.5512855E-03)
number of electron 560.0000373 magnetization
augmentation part 41.6601217 magnetization
Broyden mixing:
rms(total) = 0.23797E-01 rms(broyden)= 0.23720E-01
rms(prec ) = 0.33792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
2.5733 2.4143 1.1332 1.1332 1.0568 1.0568 0.6192 0.6192 0.5877 0.3158
0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78134.35235519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44947529
PAW double counting = 82294.05139305 -81897.44269078
entropy T*S EENTRO = 0.14439359
eigenvalues EBANDS = -5222.39485572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51422557 eV
energy without entropy = -846.65861916 energy(sigma->0) = -846.56235676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2647759E-03 (-0.4990006E-03)
number of electron 560.0000374 magnetization
augmentation part 41.6605482 magnetization
Broyden mixing:
rms(total) = 0.13187E-01 rms(broyden)= 0.13020E-01
rms(prec ) = 0.19488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.7486 2.5823 1.3346 1.3346 1.0969 1.0969 0.6714 0.6714 0.5858 0.5046
0.3154 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78140.78190600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46690990
PAW double counting = 82302.93245444 -81906.31819638
entropy T*S EENTRO = 0.14393765
eigenvalues EBANDS = -5215.98810415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51449034 eV
energy without entropy = -846.65842799 energy(sigma->0) = -846.56246956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.2473535E-02 (-0.2380210E-03)
number of electron 560.0000374 magnetization
augmentation part 41.6604971 magnetization
Broyden mixing:
rms(total) = 0.90239E-02 rms(broyden)= 0.89926E-02
rms(prec ) = 0.13367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
3.1277 2.5821 1.5915 1.1467 1.1467 1.0846 0.8796 0.8796 0.6253 0.6253
0.4642 0.3157 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78152.01201582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50904736
PAW double counting = 82283.14391390 -81886.51604019
entropy T*S EENTRO = 0.14587128
eigenvalues EBANDS = -5204.81815459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51696388 eV
energy without entropy = -846.66283515 energy(sigma->0) = -846.56558764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3390755E-02 (-0.1776793E-03)
number of electron 560.0000374 magnetization
augmentation part 41.6599679 magnetization
Broyden mixing:
rms(total) = 0.82300E-02 rms(broyden)= 0.82035E-02
rms(prec ) = 0.11042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
3.9650 2.6058 1.7893 1.3505 1.3505 1.0447 0.9985 0.9985 0.6512 0.6512
0.4859 0.4859 0.3157 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78160.13471371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53746980
PAW double counting = 82298.21496107 -81901.58527393
entropy T*S EENTRO = 0.14718359
eigenvalues EBANDS = -5196.73039564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52035463 eV
energy without entropy = -846.66753822 energy(sigma->0) = -846.56941583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3337528E-02 (-0.1219341E-03)
number of electron 560.0000373 magnetization
augmentation part 41.6592605 magnetization
Broyden mixing:
rms(total) = 0.92342E-02 rms(broyden)= 0.91608E-02
rms(prec ) = 0.11825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
4.2261 2.5990 1.9903 1.2871 1.2871 1.0244 0.9822 0.9822 0.6629 0.6629
0.5412 0.5412 0.3158 0.3158 0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78166.30853757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55756002
PAW double counting = 82305.64090652 -81909.01146247
entropy T*S EENTRO = 0.14824176
eigenvalues EBANDS = -5190.58081461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52369216 eV
energy without entropy = -846.67193392 energy(sigma->0) = -846.57310608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6606095E-03 (-0.5002730E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6590677 magnetization
Broyden mixing:
rms(total) = 0.59929E-02 rms(broyden)= 0.59837E-02
rms(prec ) = 0.74620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
4.2616 2.5854 2.3680 1.2571 1.2571 1.0383 1.0383 0.8875 0.7191 0.7191
0.6344 0.6344 0.3158 0.3158 0.4575 0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78167.18314617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55828141
PAW double counting = 82314.55622174 -81917.92823479
entropy T*S EENTRO = 0.14764518
eigenvalues EBANDS = -5189.70553432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52435277 eV
energy without entropy = -846.67199795 energy(sigma->0) = -846.57356783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.9013181E-03 (-0.2132151E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6591361 magnetization
Broyden mixing:
rms(total) = 0.40281E-02 rms(broyden)= 0.39863E-02
rms(prec ) = 0.49252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
4.8140 2.5971 2.3623 1.3692 1.3692 0.9086 0.9086 1.0472 0.9538 0.9538
0.6831 0.6831 0.3158 0.3158 0.5297 0.4767 0.4767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78168.34117404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55665986
PAW double counting = 82333.17058215 -81936.54537207
entropy T*S EENTRO = 0.14758298
eigenvalues EBANDS = -5188.54394716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52525409 eV
energy without entropy = -846.67283707 energy(sigma->0) = -846.57444841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1134773E-02 (-0.2353880E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6591557 magnetization
Broyden mixing:
rms(total) = 0.25938E-02 rms(broyden)= 0.25700E-02
rms(prec ) = 0.34324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
5.8307 2.7082 2.4521 1.7135 1.1472 1.1472 1.0024 1.0024 0.9762 0.8321
0.8321 0.6677 0.6677 0.3158 0.3158 0.4865 0.4582 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78169.94586873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55741415
PAW double counting = 82334.76270893 -81938.13817449
entropy T*S EENTRO = 0.14750133
eigenvalues EBANDS = -5186.94038425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52638886 eV
energy without entropy = -846.67389019 energy(sigma->0) = -846.57555597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.6609031E-03 (-0.7321185E-05)
number of electron 560.0000374 magnetization
augmentation part 41.6590553 magnetization
Broyden mixing:
rms(total) = 0.13096E-02 rms(broyden)= 0.12978E-02
rms(prec ) = 0.16343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
6.5684 2.8531 2.5983 1.8276 1.3098 1.3098 0.9059 0.9059 0.9994 0.9773
0.9773 0.7970 0.6693 0.6693 0.3158 0.3158 0.4982 0.4568 0.4568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78170.93260646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55717136
PAW double counting = 82336.31950174 -81939.69614724
entropy T*S EENTRO = 0.14745112
eigenvalues EBANDS = -5185.95283447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52704976 eV
energy without entropy = -846.67450088 energy(sigma->0) = -846.57620014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.3906291E-03 (-0.3961889E-05)
number of electron 560.0000374 magnetization
augmentation part 41.6590953 magnetization
Broyden mixing:
rms(total) = 0.15487E-02 rms(broyden)= 0.15399E-02
rms(prec ) = 0.19178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
7.0714 2.9576 2.4768 2.4768 1.2281 1.2281 1.0842 1.0842 1.0112 1.0112
0.9881 0.7454 0.7454 0.6719 0.6719 0.3158 0.3158 0.4855 0.4614 0.4614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78171.34197700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55645654
PAW double counting = 82336.35290553 -81939.72982054
entropy T*S EENTRO = 0.14726580
eigenvalues EBANDS = -5185.54268491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52744039 eV
energy without entropy = -846.67470619 energy(sigma->0) = -846.57652899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1623344E-03 (-0.1787358E-05)
number of electron 560.0000374 magnetization
augmentation part 41.6590642 magnetization
Broyden mixing:
rms(total) = 0.67145E-03 rms(broyden)= 0.66820E-03
rms(prec ) = 0.78416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
7.2538 3.0894 2.4449 2.4449 1.2625 1.2625 1.1287 1.1287 1.0299 1.0299
0.7550 0.7550 0.8604 0.8604 0.6661 0.6661 0.3158 0.3158 0.4893 0.4599
0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78171.52452394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55673849
PAW double counting = 82332.80462704 -81936.18134064
entropy T*S EENTRO = 0.14732717
eigenvalues EBANDS = -5185.36084504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52760273 eV
energy without entropy = -846.67492990 energy(sigma->0) = -846.57671178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4776211E-04 (-0.5808000E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6590648 magnetization
Broyden mixing:
rms(total) = 0.47006E-03 rms(broyden)= 0.46955E-03
rms(prec ) = 0.57430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
7.2388 3.1768 2.4105 2.4105 1.6193 1.2423 1.2423 1.1359 1.1359 0.9818
0.9818 0.8799 0.8799 0.8176 0.8176 0.6681 0.6681 0.3158 0.3158 0.4873
0.4606 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78171.54434532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55643205
PAW double counting = 82332.77310048 -81936.14980404
entropy T*S EENTRO = 0.14729576
eigenvalues EBANDS = -5185.34074361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52765049 eV
energy without entropy = -846.67494625 energy(sigma->0) = -846.57674908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.4162505E-04 (-0.2901661E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6590813 magnetization
Broyden mixing:
rms(total) = 0.31476E-03 rms(broyden)= 0.31441E-03
rms(prec ) = 0.43654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
7.7414 3.8080 2.5522 2.5522 2.0080 1.3307 1.3307 1.1248 1.1248 1.0543
1.0543 0.7933 0.7933 0.9387 0.8518 0.8518 0.6684 0.6684 0.3158 0.3158
0.4873 0.4605 0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78171.56594166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55643701
PAW double counting = 82332.43639564 -81935.81296837
entropy T*S EENTRO = 0.14728304
eigenvalues EBANDS = -5185.31931197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52769211 eV
energy without entropy = -846.67497516 energy(sigma->0) = -846.57678646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2985680E-04 (-0.2562148E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6590732 magnetization
Broyden mixing:
rms(total) = 0.16745E-03 rms(broyden)= 0.16476E-03
rms(prec ) = 0.19347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
7.9244 3.9594 2.7151 2.5318 1.9338 1.3794 1.3794 1.2625 1.2625 1.0583
0.9669 0.9669 0.9513 0.9513 0.8745 0.7894 0.7894 0.6681 0.6681 0.3158
0.3158 0.4874 0.4604 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78171.59833201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55665487
PAW double counting = 82332.17822800 -81935.55474332
entropy T*S EENTRO = 0.14725691
eigenvalues EBANDS = -5185.28720062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52772197 eV
energy without entropy = -846.67497888 energy(sigma->0) = -846.57680761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5541013E-05 (-0.1188546E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6590732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.31324320
-Hartree energ DENC = -78171.59790583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55672433
PAW double counting = 82332.25482567 -81935.63128680
entropy T*S EENTRO = 0.14723676
eigenvalues EBANDS = -5185.28773583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52772751 eV
energy without entropy = -846.67496428 energy(sigma->0) = -846.57680643
--------------------------------------------------------------------------------------------------------
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 -90.0822 2 -90.0989 3 -90.1365 4 -89.9115 5 -89.9614
6 -90.0952 7 -90.2979 8 -90.0327 9 -90.0549 10 -89.6759
11 -89.9109 12 -90.2146 13 -90.0929 14 -90.0318 15 -90.2057
16 -90.0595 17 -90.9379 18 -89.9156 19 -90.1727 20 -90.0640
21 -90.2365 22 -90.0030 23 -89.9874 24 -90.5503 25 -89.9163
26 -90.3259 27 -90.0750 28 -91.0328 29 -90.6576 30 -90.4150
31 -90.2162 32 -75.4655 33 -76.0783 34 -75.9743 35 -76.0094
36 -76.4618 37 -75.9285 38 -75.9701 39 -75.6575 40 -75.9762
41 -76.1189 42 -75.9979 43 -75.7347 44 -75.9589 45 -76.2526
46 -75.9332 47 -76.4803 48 -75.4479 49 -75.9221 50 -75.9297
51 -75.8504 52 -76.4486 53 -76.0422 54 -75.9865 55 -76.0993
56 -75.9838 57 -76.0848 58 -75.9940 59 -76.1381 60 -75.9292
61 -75.8983 62 -76.3400 63 -75.4542 64 -76.2457 65 -75.9365
66 -76.6913 67 -76.4954 68 -76.1874 69 -75.9385 70 -76.3867
71 -75.9966 72 -76.1751 73 -75.9902 74 -76.3274 75 -76.0008
76 -76.5090 77 -76.0506 78 -76.1894 79 -75.4527 80 -75.8697
81 -75.9181 82 -76.3726 83 -76.5000 84 -75.9787 85 -75.9666
86 -76.7163 87 -76.0063 88 -76.3210 89 -76.0026 90 -76.2241
91 -75.9389 92 -75.9896 93 -75.9520 94 -75.8934 95 -76.1995
96 -76.1614 97 -76.1358 98 -76.1264 99 -75.6977 100 -75.7110
101 -76.0642 102 -38.9461 103 -40.6942 104 -38.9592 105 -40.6728
106 -38.9287 107 -40.7221 108 -38.9473 109 -40.7275 110 -40.1699
111 -40.2325 112 -40.3851 113 -39.9676 114 -39.7143 115 -40.0313
116 -40.2709 117 -40.0990
E-fermi : -2.2949 XC(G=0): -6.1328 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1881 2.00000
2 -21.6701 2.00000
3 -21.6024 2.00000
4 -21.5110 2.00000
5 -21.4800 2.00000
6 -21.3722 2.00000
7 -21.3563 2.00000
8 -21.3370 2.00000
9 -21.3068 2.00000
10 -21.2615 2.00000
11 -21.2537 2.00000
12 -21.2388 2.00000
13 -21.1590 2.00000
14 -21.1012 2.00000
15 -21.0041 2.00000
16 -20.9525 2.00000
17 -20.9037 2.00000
18 -20.8912 2.00000
19 -20.8021 2.00000
20 -20.7894 2.00000
21 -20.7595 2.00000
22 -20.7533 2.00000
23 -20.7401 2.00000
24 -20.6771 2.00000
25 -20.5755 2.00000
26 -20.5018 2.00000
27 -20.4337 2.00000
28 -20.3943 2.00000
29 -20.3285 2.00000
30 -20.3108 2.00000
31 -20.2994 2.00000
32 -20.2650 2.00000
33 -20.2349 2.00000
34 -20.1750 2.00000
35 -20.1496 2.00000
36 -20.1070 2.00000
37 -20.0849 2.00000
38 -20.0688 2.00000
39 -20.0434 2.00000
40 -20.0101 2.00000
41 -19.9685 2.00000
42 -19.9384 2.00000
43 -19.9176 2.00000
44 -19.8772 2.00000
45 -19.8541 2.00000
46 -19.8169 2.00000
47 -19.7973 2.00000
48 -19.7839 2.00000
49 -19.7777 2.00000
50 -19.7293 2.00000
51 -19.7188 2.00000
52 -19.7116 2.00000
53 -19.6921 2.00000
54 -19.6747 2.00000
55 -19.6573 2.00000
56 -19.6540 2.00000
57 -19.6452 2.00000
58 -19.6308 2.00000
59 -19.6268 2.00000
60 -19.6261 2.00000
61 -19.6151 2.00000
62 -19.6080 2.00000
63 -19.6041 2.00000
64 -19.5834 2.00000
65 -19.5709 2.00000
66 -19.5581 2.00000
67 -19.5444 2.00000
68 -19.5383 2.00000
69 -19.5358 2.00000
70 -19.4071 2.00000
71 -11.5185 2.00000
72 -11.0845 2.00000
73 -11.0007 2.00000
74 -10.7522 2.00000
75 -10.7372 2.00000
76 -10.7034 2.00000
77 -10.6828 2.00000
78 -10.6437 2.00000
79 -10.6112 2.00000
80 -10.4719 2.00000
81 -10.3179 2.00000
82 -9.9574 2.00000
83 -9.9422 2.00000
84 -9.8831 2.00000
85 -9.7744 2.00000
86 -9.7583 2.00000
87 -9.7331 2.00000
88 -9.6736 2.00000
89 -9.6656 2.00000
90 -9.5703 2.00000
91 -9.5470 2.00000
92 -9.2420 2.00000
93 -9.0011 2.00000
94 -8.8905 2.00000
95 -8.8540 2.00000
96 -8.7871 2.00000
97 -8.7306 2.00000
98 -8.7124 2.00000
99 -8.6044 2.00000
100 -8.5585 2.00000
101 -8.5342 2.00000
102 -8.4928 2.00000
103 -8.4130 2.00000
104 -8.3575 2.00000
105 -8.2797 2.00000
106 -8.2297 2.00000
107 -8.1878 2.00000
108 -8.1086 2.00000
109 -8.0175 2.00000
110 -8.0089 2.00000
111 -7.9927 2.00000
112 -7.9785 2.00000
113 -7.8871 2.00000
114 -7.8702 2.00000
115 -7.8629 2.00000
116 -7.8199 2.00000
117 -7.8054 2.00000
118 -7.7896 2.00000
119 -7.7342 2.00000
120 -7.7067 2.00000
121 -7.6809 2.00000
122 -7.6356 2.00000
123 -7.6313 2.00000
124 -7.5906 2.00000
125 -7.5441 2.00000
126 -7.5175 2.00000
127 -7.5005 2.00000
128 -7.4732 2.00000
129 -7.4616 2.00000
130 -7.4423 2.00000
131 -7.3879 2.00000
132 -7.3820 2.00000
133 -7.3319 2.00000
134 -7.3193 2.00000
135 -7.3158 2.00000
136 -7.2266 2.00000
137 -7.1767 2.00000
138 -7.1566 2.00000
139 -6.9550 2.00000
140 -6.8308 2.00000
141 -6.7125 2.00000
142 -6.3378 2.00000
143 -6.0485 2.00000
144 -5.7877 2.00000
145 -5.7306 2.00000
146 -5.6529 2.00000
147 -5.6363 2.00000
148 -5.5509 2.00000
149 -5.4838 2.00000
150 -5.4574 2.00000
151 -5.4065 2.00000
152 -5.3924 2.00000
153 -5.3721 2.00000
154 -5.3374 2.00000
155 -5.3218 2.00000
156 -5.2799 2.00000
157 -5.2577 2.00000
158 -5.2549 2.00000
159 -5.2314 2.00000
160 -5.2049 2.00000
161 -5.1757 2.00000
162 -5.1421 2.00000
163 -5.1270 2.00000
164 -5.1112 2.00000
165 -5.0958 2.00000
166 -5.0761 2.00000
167 -5.0306 2.00000
168 -4.9808 2.00000
169 -4.9472 2.00000
170 -4.9233 2.00000
171 -4.8938 2.00000
172 -4.8794 2.00000
173 -4.8730 2.00000
174 -4.8322 2.00000
175 -4.8130 2.00000
176 -4.7964 2.00000
177 -4.7700 2.00000
178 -4.7419 2.00000
179 -4.6974 2.00000
180 -4.6852 2.00000
181 -4.6563 2.00000
182 -4.6324 2.00000
183 -4.6258 2.00000
184 -4.6107 2.00000
185 -4.5696 2.00000
186 -4.5493 2.00000
187 -4.5342 2.00000
188 -4.5243 2.00000
189 -4.5222 2.00000
190 -4.5027 2.00000
191 -4.4870 2.00000
192 -4.4294 2.00000
193 -4.4206 2.00000
194 -4.3965 2.00000
195 -4.3864 2.00000
196 -4.3764 2.00000
197 -4.3323 2.00000
198 -4.3234 2.00000
199 -4.3159 2.00000
200 -4.2628 2.00000
201 -4.2327 2.00000
202 -4.1889 2.00000
203 -4.1681 2.00000
204 -4.1454 2.00000
205 -4.1309 2.00000
206 -4.1140 2.00000
207 -4.0981 2.00000
208 -4.0648 2.00000
209 -4.0491 2.00000
210 -4.0279 2.00000
211 -4.0167 2.00000
212 -4.0042 2.00000
213 -3.9616 2.00000
214 -3.8993 2.00000
215 -3.8724 2.00000
216 -3.8504 2.00000
217 -3.8327 2.00000
218 -3.7979 2.00000
219 -3.7665 2.00000
220 -3.7593 2.00000
221 -3.7482 2.00000
222 -3.7223 2.00000
223 -3.7012 2.00000
224 -3.6816 2.00000
225 -3.6485 2.00000
226 -3.6109 2.00000
227 -3.5992 2.00000
228 -3.5796 2.00000
229 -3.5743 2.00000
230 -3.5538 2.00000
231 -3.5432 2.00000
232 -3.5342 2.00000
233 -3.5174 2.00000
234 -3.4873 2.00000
235 -3.4628 2.00000
236 -3.4100 2.00000
237 -3.4041 2.00000
238 -3.3938 2.00000
239 -3.3672 2.00000
240 -3.3555 2.00000
241 -3.3486 2.00000
242 -3.3008 2.00000
243 -3.2838 2.00000
244 -3.2676 2.00000
245 -3.2376 2.00000
246 -3.2114 2.00000
247 -3.1826 2.00000
248 -3.1529 2.00000
249 -3.1453 2.00000
250 -3.1397 2.00000
251 -3.1103 2.00000
252 -3.1013 2.00000
253 -3.0694 2.00000
254 -3.0502 2.00000
255 -3.0156 2.00000
256 -2.9939 2.00001
257 -2.9856 2.00001
258 -2.9511 2.00004
259 -2.9473 2.00004
260 -2.9295 2.00007
261 -2.9216 2.00009
262 -2.8930 2.00020
263 -2.8722 2.00035
264 -2.8576 2.00051
265 -2.8396 2.00081
266 -2.8066 2.00178
267 -2.7513 2.00581
268 -2.7375 2.00757
269 -2.6824 2.01946
270 -2.6591 2.02730
271 -2.6468 2.03209
272 -2.5920 2.05659
273 -2.5400 2.07092
274 -2.5278 2.06971
275 -2.4904 2.04528
276 -2.4833 2.03604
277 -2.4471 1.95864
278 -2.4217 1.86921
279 -2.3953 1.74211
280 -2.3855 1.68630
281 2.6996 -0.00000
282 3.1142 0.00000
283 3.6415 0.00000
284 4.0225 0.00000
285 4.3683 0.00000
286 4.3829 0.00000
287 4.4593 0.00000
288 4.5704 0.00000
289 4.6664 0.00000
290 4.8488 0.00000
291 5.0014 0.00000
292 5.0113 0.00000
293 5.0993 0.00000
294 5.2306 0.00000
295 5.2982 0.00000
296 5.3443 0.00000
297 5.4013 0.00000
298 5.4568 0.00000
299 5.5031 0.00000
300 5.5594 0.00000
301 5.5718 0.00000
302 5.7247 0.00000
303 5.7723 0.00000
304 5.8260 0.00000
305 5.8863 0.00000
306 5.9555 0.00000
307 6.0155 0.00000
308 6.1258 0.00000
309 6.1586 0.00000
310 6.2176 0.00000
311 6.2400 0.00000
312 6.2827 0.00000
313 6.3223 0.00000
314 6.3566 0.00000
315 6.4253 0.00000
316 6.4387 0.00000
317 6.4680 0.00000
318 6.4942 0.00000
319 6.5406 0.00000
320 6.5768 0.00000
321 6.6108 0.00000
322 6.6262 0.00000
323 6.6385 0.00000
324 6.6961 0.00000
325 6.7318 0.00000
326 6.7822 0.00000
327 6.8011 0.00000
328 6.8346 0.00000
329 6.8589 0.00000
330 6.8921 0.00000
331 6.9189 0.00000
332 6.9446 0.00000
333 6.9650 0.00000
334 6.9966 0.00000
335 7.0314 0.00000
336 7.0789 0.00000
337 7.1117 0.00000
338 7.1287 0.00000
339 7.1665 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1697 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57546.51537 57734.04650-69125.43756 16.19402 297.54750 -226.92719
Hartree 67691.72241 67455.18981-56975.35886 31.53083 290.78037 -111.42988
E(xc) -2610.94765 -2608.79755 -2610.63470 0.89997 -0.06727 -0.48524
Local ************************118207.07822 -23.16131 -590.73717 298.47798
n-local -802.91801 -794.48473 -778.39589 -9.31969 -1.34195 -2.38716
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Kinetic 10564.02946 10455.24177 10426.54971 -8.96699 3.28440 40.84158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.1803699 -26.7996663 -43.6906551 6.7402410 -0.2269804 0.8071150
in kB -11.6537761 -19.3022355 -31.4678289 4.8546022 -0.1634807 0.5813178
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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0.559E+02 0.229E+01 -.401E+03 -.676E+02 0.576E+00 0.419E+03 0.117E+02 -.288E+01 -.173E+02 0.853E-04 0.119E-03 -.107E-02
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-.411E+02 -.392E+02 0.346E+03 0.519E+02 0.497E+02 -.362E+03 -.108E+02 -.104E+02 0.159E+02 0.244E-03 -.864E-04 -.645E-03
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0.691E+02 -.474E+02 0.910E+03 -.904E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.557E-03 -.702E-05 0.109E-02
0.543E+02 -.193E+02 -.119E+03 -.674E+02 0.330E+02 0.133E+03 0.132E+02 -.138E+02 -.144E+02 0.847E-04 0.844E-06 -.126E-02
0.601E+02 0.409E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.394E-03 0.139E-03 0.254E-03
-.124E+02 0.112E+03 -.336E+03 0.215E+01 -.128E+03 0.317E+03 0.103E+02 0.151E+02 0.191E+02 -.171E-03 -.145E-03 -.947E-03
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-.947E-01 0.700E+02 0.697E+03 0.515E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.341E+01 0.420E-03 -.482E-04 0.661E-03
0.687E+01 0.603E+02 -.124E+03 -.110E+02 -.759E+02 0.110E+03 0.533E+01 0.154E+02 0.123E+02 -.833E-03 -.203E-03 -.839E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.389E-03 -.268E-03 0.107E-02
-.171E+01 -.146E+03 -.321E+03 -.540E+01 0.168E+03 0.335E+03 0.712E+01 -.211E+02 -.140E+02 -.473E-04 -.405E-04 -.122E-02
-.306E+02 0.588E+02 0.148E+03 0.358E+02 -.740E+02 -.136E+03 -.528E+01 0.152E+02 -.119E+02 -.765E-03 0.353E-04 -.520E-03
0.242E+02 0.222E+03 -.889E+03 -.307E+02 -.247E+03 0.903E+03 0.650E+01 0.248E+02 -.141E+02 0.143E-03 -.468E-04 -.362E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.373E-04 0.433E-04 -.652E-03
0.808E+02 0.117E+03 -.992E+03 -.934E+02 -.120E+03 0.102E+04 0.127E+02 0.261E+01 -.288E+02 0.177E-03 0.932E-04 0.228E-03
0.712E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.472E-03 -.234E-03 0.190E-02
0.452E+02 -.571E+02 -.112E+03 -.563E+02 0.694E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.618E-04 0.114E-03 -.138E-02
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.275E-03 -.981E-04 0.554E-03
0.895E+01 0.400E+01 -.492E+03 -.980E+01 -.185E+02 0.481E+03 0.829E+00 0.145E+02 0.107E+02 -.394E-03 0.164E-03 -.823E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.375E-03 0.586E-03 0.141E-02
-.601E+02 -.361E+02 0.814E+02 0.752E+02 0.482E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.425E-03 0.103E-04 -.104E-02
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-.110E+03 0.610E+02 -.642E+03 0.129E+03 -.687E+02 0.650E+03 -.191E+02 0.773E+01 -.748E+01 -.395E-03 0.184E-03 -.622E-03
0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.403E-03 0.214E-03 0.525E-03
0.466E+02 0.646E+02 -.178E+03 -.603E+02 -.778E+02 0.162E+03 0.129E+02 0.135E+02 0.175E+02 -.546E-03 0.159E-03 -.978E-03
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.571E-03 0.229E-03 0.720E-03
0.286E+02 0.178E+02 -.388E+03 -.388E+02 -.112E+02 0.401E+03 0.102E+02 -.658E+01 -.122E+02 -.153E-03 0.116E-03 -.112E-02
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.708E-03 -.400E-04 -.474E-03
0.879E+02 -.111E+03 -.647E+03 -.106E+03 0.109E+03 0.627E+03 0.180E+02 0.135E+01 0.205E+02 0.177E-03 0.294E-04 -.627E-03
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.186E-03 0.606E-04 -.490E-03
0.275E+02 -.118E+03 -.868E+03 -.233E+01 0.950E+02 0.871E+03 -.251E+02 0.230E+02 -.252E+01 0.137E-04 -.588E-04 0.886E-04
0.863E+02 0.946E+02 -.920E+03 -.930E+02 -.994E+02 0.934E+03 0.626E+01 0.479E+01 -.144E+02 -.271E-03 -.567E-03 0.115E-03
0.177E+02 -.247E+02 -.510E+03 -.386E+02 0.514E+02 0.504E+03 0.208E+02 -.267E+02 0.643E+01 0.590E-03 -.307E-03 -.788E-03
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-.120E+03 0.635E+01 -.921E+03 0.143E+03 0.243E+02 0.931E+03 -.230E+02 -.307E+02 -.107E+02 -.149E-03 -.409E-03 0.540E-03
0.748E+02 -.145E+03 -.682E+03 -.861E+02 0.167E+03 0.655E+03 0.112E+02 -.225E+02 0.265E+02 -.272E-03 0.831E-04 -.303E-03
-.111E+03 0.107E+03 -.924E+03 0.107E+03 -.143E+03 0.934E+03 0.412E+01 0.364E+02 -.905E+01 0.169E-03 -.485E-03 0.515E-03
0.142E+03 -.138E+03 -.841E+03 -.170E+03 0.161E+03 0.826E+03 0.279E+02 -.232E+02 0.158E+02 -.295E-03 -.270E-03 0.440E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.108E-03 0.979E-04 0.131E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.166E-04 -.968E-04 0.197E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.827E-04 0.212E-04 0.205E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.656E-05 0.940E-04 0.147E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.131E-03 -.205E-03 0.166E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.121E-04 -.100E-03 0.185E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.932E-04 -.419E-04 0.278E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.230E-04 0.118E-03 0.188E-03
-.268E+02 0.390E+02 -.275E+02 0.320E+02 -.423E+02 0.228E+02 -.523E+01 0.330E+01 0.473E+01 0.120E-03 -.681E-04 -.221E-03
0.450E+02 0.543E+02 -.943E+02 -.508E+02 -.589E+02 0.909E+02 0.576E+01 0.464E+01 0.342E+01 -.878E-04 0.240E-04 -.754E-04
0.487E+02 -.742E+02 -.146E+03 -.537E+02 0.807E+02 0.145E+03 0.499E+01 -.657E+01 0.547E+00 0.242E-05 0.446E-04 -.405E-04
-.257E+02 0.741E+02 -.159E+03 0.279E+02 -.819E+02 0.160E+03 -.215E+01 0.778E+01 -.250E+00 -.298E-04 -.681E-05 0.837E-04
0.245E+02 -.510E+01 -.191E+03 -.290E+02 0.259E+01 0.198E+03 0.446E+01 0.253E+01 -.620E+01 -.964E-04 -.661E-04 0.879E-04
-.773E+02 -.507E+02 -.165E+03 0.835E+02 0.559E+02 0.166E+03 -.625E+01 -.521E+01 -.151E+01 0.312E-03 0.156E-03 0.132E-03
-.456E+01 0.257E+00 -.193E+03 0.639E+01 -.145E+01 0.201E+03 -.181E+01 0.117E+01 -.776E+01 -.773E-04 -.516E-04 0.108E-03
0.326E+02 -.802E+02 -.199E+03 -.345E+02 0.855E+02 0.205E+03 0.190E+01 -.555E+01 -.579E+01 -.242E-04 0.747E-04 0.115E-03
-----------------------------------------------------------------------------------------------
-.879E+02 -.878E+02 0.442E+02 0.426E-13 0.185E-12 -.369E-12 0.879E+02 0.878E+02 -.442E+02 0.140E-02 -.218E-02 -.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.033057 0.035036 0.025452
3.58065 1.22216 7.20237 -0.059685 -0.052997 0.029438
2.96501 0.87105 14.27806 0.025584 0.019381 -0.028186
0.91763 3.88766 3.51309 -0.026680 -0.006008 0.096853
0.84938 3.73618 10.84339 -0.167882 0.286632 -0.593877
3.36384 3.62790 5.36278 0.018568 0.006217 0.075304
3.31998 3.42213 12.58947 0.020663 0.046453 0.121878
1.19462 6.16473 8.95528 -0.038324 -0.135495 0.110009
3.63807 6.09720 7.19090 0.021896 0.017830 0.108812
3.10455 5.83553 14.40606 -0.049588 -0.057058 -0.010171
1.04515 8.74535 3.44062 0.019456 -0.004702 0.103894
0.79931 8.55019 10.86674 0.258868 -0.070742 -0.050170
3.44327 8.50887 5.35962 -0.006159 -0.041679 0.106688
3.30796 8.19346 12.62120 -0.022060 0.048712 -0.012288
6.02722 1.70194 9.06670 0.055439 -0.089419 -0.220032
8.41137 0.97806 7.22696 0.069552 0.003934 0.011577
7.91824 1.18926 14.44534 -0.042635 -0.023393 0.015646
5.75312 3.60997 3.48643 0.011332 0.017563 0.097508
5.78579 4.15253 10.80634 -0.186691 0.868195 -0.321707
8.19149 3.40094 5.38287 0.024661 0.005190 0.093919
8.10320 3.44725 12.56181 -0.031202 0.010510 -0.027232
6.09912 6.62892 9.02959 -0.060719 -0.055782 0.120703
8.47371 5.90592 7.15372 -0.004417 0.034405 0.086013
7.94813 6.40297 15.29718 -0.210409 -0.002385 0.063081
5.82431 8.48726 3.46446 -0.003218 0.016666 0.097297
5.68854 9.02657 10.85883 0.379969 -0.650045 0.549264
8.28989 8.29991 5.31138 0.007267 -0.007805 0.135402
8.13349 8.34678 12.77127 -0.025894 0.001704 0.028302
9.39636 3.78860 15.24005 0.023607 0.001536 -0.002661
5.31179 2.10746 15.30870 -0.024846 0.204018 0.116955
6.06495 4.72765 16.90577 0.536455 -0.217503 0.028324
0.63546 0.18203 2.42785 -0.012768 -0.007012 -0.034578
0.73207 0.31376 10.27931 -0.124802 0.008664 -0.083354
2.87554 2.37976 6.29488 -0.006180 0.044006 -0.024188
2.99810 1.83849 12.95264 0.003806 0.076097 0.021563
1.44258 2.65182 2.52740 0.007670 0.004154 -0.045801
1.45982 2.72874 9.72879 -0.025927 -0.076510 -0.033403
4.01271 4.80434 6.28263 0.007427 -0.110442 -0.060781
3.44731 4.31263 13.96162 0.009833 -0.013476 -0.017743
4.47080 3.04400 4.31939 0.060192 -0.023300 -0.055364
4.30768 3.68722 11.26732 -0.529168 -0.654623 1.414043
2.10813 4.27747 4.56105 -0.072349 0.018730 -0.059429
1.86547 3.95499 12.05784 -0.000681 0.000112 0.021393
2.54297 0.71836 8.35384 0.042557 -0.000981 -0.027836
1.47000 0.73766 14.91932 0.012872 0.017348 0.015992
0.07447 1.44374 7.88135 -0.021450 0.026243 -0.041957
8.72927 2.25586 15.40476 0.002259 0.030806 0.023524
0.43282 5.10407 2.57692 0.003911 -0.000955 -0.022848
0.62879 5.16990 10.11027 -0.208596 0.091796 -0.300733
2.94232 7.26556 6.29074 -0.023039 0.084065 -0.069532
3.64712 6.70180 13.12888 0.038189 0.105081 -0.052549
1.55355 7.46494 2.50534 0.001402 -0.014947 -0.037586
1.34154 7.61766 9.66182 -0.033169 0.078906 0.047587
4.04763 9.70253 6.29233 0.017369 -0.064714 -0.046676
3.62241 9.18876 13.87279 -0.005356 -0.019787 -0.029523
4.58206 7.92083 4.35471 0.066256 0.006520 -0.047347
4.22387 8.51366 11.33720 0.396217 0.243648 -0.463161
2.21342 9.14452 4.50882 -0.071809 0.020027 -0.060134
1.76083 8.45891 12.17892 0.017260 -0.017863 0.013085
2.63791 5.65983 8.40368 0.023805 0.019069 -0.054269
0.21787 6.29261 7.66720 0.002818 0.042631 -0.053803
9.11114 5.32206 15.85965 -0.080234 0.004393 0.006016
5.37499 9.65934 2.45523 0.032535 -0.019585 -0.032024
5.54627 0.81586 10.35004 0.081375 -0.051252 0.241146
7.90330 1.93310 6.01566 -0.023767 0.066250 -0.033470
7.61117 1.95051 13.02042 -0.004176 0.006202 0.004989
6.27660 2.34148 2.54339 -0.002675 -0.010325 -0.039200
6.35765 3.19769 9.61702 0.054009 -0.047526 0.191126
8.50401 4.36893 6.64983 -0.003669 -0.110014 -0.089106
8.90799 4.19356 13.73536 0.006808 0.013780 0.049990
9.43985 3.24281 4.36181 0.098057 -0.018053 -0.078816
9.16057 3.21527 11.41894 1.166170 -0.277619 -1.788722
6.91752 3.98328 4.56456 -0.074365 0.020752 -0.057263
6.81764 4.26073 12.05872 0.011247 -0.002557 0.022809
7.33201 0.98390 8.43668 -0.100557 0.030996 0.062266
6.50977 0.93143 15.26337 -0.043632 0.122869 0.039488
4.89063 1.84584 7.92346 0.036811 0.016138 0.048988
3.84703 1.43623 15.54128 0.069552 0.029560 0.024563
5.33828 4.79881 2.48351 0.016710 0.010369 -0.052493
5.66636 5.67604 10.26968 -0.180466 0.021815 -0.311175
7.98832 6.81285 5.89714 -0.019660 0.073911 -0.068335
8.02718 7.00892 13.74625 -0.026834 -0.046991 0.072826
6.31671 7.20436 2.52549 0.008408 -0.001804 -0.034099
6.25662 8.12866 9.63391 -0.012035 0.110921 -0.059113
8.60621 9.23844 6.60336 0.005022 -0.079351 -0.066121
8.62777 9.53588 13.90160 -0.006541 0.017736 0.006459
9.53717 8.16664 4.29089 0.096524 -0.004100 -0.076840
9.06503 8.10797 11.39279 -0.811591 0.199217 1.800908
7.01990 8.89665 4.49628 -0.084015 0.052768 -0.080434
6.69687 8.85625 12.17057 -0.010396 0.007299 0.006201
7.50172 6.09504 8.43550 0.002186 -0.017820 -0.028965
6.55769 5.55326 15.54974 -0.031807 0.214977 0.170476
5.00684 6.67406 7.83667 -0.032974 0.013831 -0.083054
3.88181 6.03718 15.82847 0.026286 0.063110 -0.014286
5.51170 3.26245 16.42398 -0.347979 -0.062799 -0.150354
5.30913 2.70474 13.77075 -0.007511 -0.016228 0.028242
8.10353 7.62496 16.38548 0.004433 -0.021951 -0.023600
1.17923 3.55512 15.74026 -0.022526 -0.016076 -0.016645
1.55918 6.34122 14.56377 -0.117606 0.020068 0.011774
7.38191 4.21588 17.77704 0.246343 0.062768 0.174496
5.13918 5.58254 17.98474 0.068090 -0.167916 0.039213
0.94317 1.12583 2.52410 -0.000915 -0.006417 0.006855
1.88421 2.93589 1.71068 0.006670 -0.012157 0.022027
0.87289 5.99837 2.57787 -0.000802 -0.009258 0.012405
1.98471 7.71363 1.67129 0.000992 -0.009305 0.036561
5.71013 0.85173 2.54231 0.001069 -0.015765 -0.010890
6.65283 2.60701 1.68821 0.002037 -0.006581 0.027697
5.71277 5.72099 2.54868 0.005416 -0.007891 0.009891
6.70632 7.45709 1.67235 0.008015 -0.011582 0.033174
5.98254 2.27352 13.19750 -0.018712 0.004796 0.029424
0.79270 0.18138 14.48666 -0.031680 -0.021202 -0.018811
7.50470 8.38599 16.29354 0.023239 -0.019576 0.000204
1.41992 2.60375 15.75660 -0.001403 0.024940 -0.003778
1.03707 6.01687 15.32554 -0.021522 0.029225 -0.008778
8.09782 4.85162 17.94549 -0.079326 0.012661 -0.016340
5.38266 5.42027 18.91961 0.026884 -0.025280 -0.433321
3.63224 6.70675 16.49141 0.036089 -0.256630 -0.294764
-----------------------------------------------------------------------------------
total drift: -0.015137 -0.015555 0.004155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5277275118 eV
energy without entropy= -846.6749642753 energy(sigma->0) = -846.57680643
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.146
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 0.630 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 0.627 0.998 0.526 2.151
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
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 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.927 0.452 1.996
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 0.891 0.432 1.923
29 0.621 0.946 0.465 2.032
30 0.624 0.966 0.487 2.077
31 0.617 0.937 0.460 2.014
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 1.236 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 1.236 2.992 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.004 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
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 2.990 0.007 4.236
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 2.948 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
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 2.949 0.007 4.197
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
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 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.961 0.006 4.206
93 1.230 3.008 0.005 4.243
94 1.239 2.971 0.010 4.219
95 1.228 2.997 0.004 4.229
96 1.247 2.976 0.011 4.234
97 1.243 2.953 0.011 4.207
98 1.247 2.954 0.011 4.212
99 1.245 2.960 0.010 4.215
100 1.245 2.953 0.011 4.208
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.160
116 0.152 0.005 0.000 0.157
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.13 239.23 16.08 363.43
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1073.334
User time (sec): 862.667
System time (sec): 210.666
Elapsed time (sec): 1073.958
Maximum memory used (kb): 951920.
Average memory used (kb): N/A
Minor page faults: 332474
Major page faults: 0
Voluntary context switches: 26224