./iterations/neb0_image09_iter66_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 20:37:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 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 0.340 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.64 99 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 0.842 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 0.811 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 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 0.815 0.659 0.654- 92 1.64 97 1.64 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 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.63 100 1.65 101 1.65 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 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
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 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 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 0.371 0.688 0.559- 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 0.944 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 0.180 0.869 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 0.933 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 0.780 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 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 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 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 0.822 0.720 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 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.97 10 1.63
95 0.562 0.337 0.701- 30 1.61 31 1.63
96 0.543 0.278 0.588- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.650 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.569 0.766- 116 0.97 31 1.65
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 0.613 0.233 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.862 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.681 0.703- 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
0.303723660 0.089955620 0.609482550
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340498210 0.350977010 0.537233460
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315702100 0.598736470 0.613640740
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338879290 0.842227730 0.538521250
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811335310 0.123250160 0.617199920
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831620190 0.354173860 0.536265840
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814787670 0.658751930 0.653638170
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834155290 0.856659860 0.545414130
0.964062940 0.389666790 0.650581410
0.543111430 0.219018380 0.653503770
0.625752650 0.483936330 0.722270890
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306249850 0.189115310 0.552913580
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352759220 0.442695250 0.595303910
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191323680 0.406111290 0.514574430
0.260968990 0.073721060 0.356579720
0.150356430 0.075277660 0.636848810
0.007642540 0.148162020 0.336411780
0.895771640 0.232541810 0.657932140
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.371417370 0.688249990 0.559279310
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372035900 0.944135210 0.591903920
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179984420 0.869327680 0.519963360
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933039430 0.546172870 0.677320230
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780372370 0.200980830 0.556207190
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914302220 0.430778790 0.586315290
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699664980 0.437556280 0.514741630
0.752439570 0.100971920 0.360115750
0.666936960 0.099660590 0.652396770
0.501895550 0.189427200 0.338209490
0.393425230 0.149003570 0.663391810
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822012490 0.719726060 0.587271950
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882985200 0.979037370 0.593999610
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686976280 0.908959860 0.519539940
0.769855280 0.625497020 0.360065400
0.672377510 0.573476900 0.665372340
0.513820880 0.684917630 0.334504850
0.399416950 0.618742060 0.673081200
0.562313270 0.337322720 0.700946030
0.543235240 0.278413920 0.587598240
0.833843520 0.784310660 0.699662630
0.121020470 0.366426410 0.671657140
0.156816940 0.650464530 0.621151230
0.759134080 0.434962160 0.760887600
0.523945320 0.569479410 0.766149850
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
0.612816220 0.233412670 0.563622860
0.080808700 0.018203680 0.618333550
0.771320240 0.861622920 0.696248750
0.146067930 0.268971530 0.672709930
0.105291680 0.618683400 0.654492990
0.830354350 0.503157490 0.766768160
0.552263370 0.557873770 0.805748160
0.371337260 0.680804730 0.703112260
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
0.30372366 0.08995562 0.60948255
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34049821 0.35097701 0.53723346
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31570210 0.59873647 0.61364074
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33887929 0.84222773 0.53852125
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81133531 0.12325016 0.61719992
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83162019 0.35417386 0.53626584
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81478767 0.65875193 0.65363817
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83415529 0.85665986 0.54541413
0.96406294 0.38966679 0.65058141
0.54311143 0.21901838 0.65350377
0.62575265 0.48393633 0.72227089
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30624985 0.18911531 0.55291358
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35275922 0.44269525 0.59530391
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132368 0.40611129 0.51457443
0.26096899 0.07372106 0.35657972
0.15035643 0.07527766 0.63684881
0.00764254 0.14816202 0.33641178
0.89577164 0.23254181 0.65793214
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37141737 0.68824999 0.55927931
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37203590 0.94413521 0.59190392
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17998442 0.86932768 0.51996336
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93303943 0.54617287 0.67732023
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78037237 0.20098083 0.55620719
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91430222 0.43077879 0.58631529
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966498 0.43755628 0.51474163
0.75243957 0.10097192 0.36011575
0.66693696 0.09966059 0.65239677
0.50189555 0.18942720 0.33820949
0.39342523 0.14900357 0.66339181
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82201249 0.71972606 0.58727195
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88298520 0.97903737 0.59399961
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68697628 0.90895986 0.51953994
0.76985528 0.62549702 0.36006540
0.67237751 0.57347690 0.66537234
0.51382088 0.68491763 0.33450485
0.39941695 0.61874206 0.67308120
0.56231327 0.33732272 0.70094603
0.54323524 0.27841392 0.58759824
0.83384352 0.78431066 0.69966263
0.12102047 0.36642641 0.67165714
0.15681694 0.65046453 0.62115123
0.75913408 0.43496216 0.76088760
0.52394532 0.56947941 0.76614985
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
0.61281622 0.23341267 0.56362286
0.08080870 0.01820368 0.61833355
0.77132024 0.86162292 0.69624875
0.14606793 0.26897153 0.67270993
0.10529168 0.61868340 0.65449299
0.83035435 0.50315749 0.76676816
0.55226337 0.55787377 0.80574816
0.37133726 0.68080473 0.70311226
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95958053 0.87655635 14.27876215
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31792352 3.42003230 12.58613359
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07630229 5.83427976 14.37617889
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30214824 8.20693651 12.61630352
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90591089 1.20098900 14.45956222
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10357325 3.45118343 12.56346449
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93955179 6.41908961 15.31322588
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12827608 8.34756781 12.77778771
9.39413779 3.79703790 15.24161309
5.29225157 2.13418518 15.31007720
6.09753406 4.71563046 16.92113128
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98419654 1.84280010 12.95348242
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43739872 4.31376418 13.94658951
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86431916 3.95727837 12.05528508
2.54296535 0.71836160 8.35383557
1.46512117 0.73352961 14.91989013
0.07447136 1.44373813 7.88134753
8.72868551 2.26596181 15.41382364
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61920971 6.70652814 13.10261671
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62523686 9.19995561 13.86693563
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75382578 8.47100710 12.18153521
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09183478 5.32208322 15.86804161
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60419809 1.95842152 13.03064406
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90925341 4.19764638 13.73600699
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81775946 4.26368841 12.05920219
7.33201195 0.98390270 8.43667655
6.49884716 0.97112468 15.28414276
4.89063085 1.84583925 7.92346370
3.83366134 1.45193847 15.54173104
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00995275 7.01324104 13.75841932
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60409034 9.54005343 13.91603278
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69411670 8.85719574 12.17161546
7.50171620 6.09504312 8.43549697
6.55186162 5.58814243 15.58813026
5.00683508 6.67405656 7.83667258
3.89204657 6.02922063 15.76873097
5.47936044 3.28698053 16.42153929
5.29345801 2.71295433 13.76606354
8.12523809 7.64257405 16.39147220
1.17926219 3.57057620 15.73536855
1.52807444 6.33833453 14.55213225
7.39724540 4.23841047 17.82583121
5.10549086 5.54918960 17.94911352
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
5.97147735 2.27444775 13.20437600
0.78742583 0.17738248 14.48612054
7.51599124 8.39592945 16.31149292
1.42333265 2.62094466 15.76003297
1.02599582 6.02864903 15.33325233
8.09123850 4.90292759 17.96359909
5.38143100 5.43610053 18.87681005
3.61842909 6.63397915 16.47228903
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1346
Maximum index for augmentation-charges 1356 (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) : 0.4236387E+04 (-0.2386300E+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 = 46154.32836209
-Hartree energ DENC = -76260.19489886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90952535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01311250
eigenvalues EBANDS = -1930.72880461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.38721287 eV
energy without entropy = 4236.37410037 energy(sigma->0) = 4236.38284204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664174E+04 (-0.4564088E+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 = 46154.32836209
-Hartree energ DENC = -76260.19489886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90952535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01052447
eigenvalues EBANDS = -6594.89984622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.78641677 eV
energy without entropy = -427.79694124 energy(sigma->0) = -427.78992493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151450E+03 (-0.5129768E+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 = 46154.32836209
-Hartree energ DENC = -76260.19489886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90952535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19099730
eigenvalues EBANDS = -7110.22535017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93144789 eV
energy without entropy = -943.12244518 energy(sigma->0) = -942.99511365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229621E+02 (-0.1225111E+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 = 46154.32836209
-Hartree energ DENC = -76260.19489886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90952535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19489369
eigenvalues EBANDS = -7122.52546031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22766163 eV
energy without entropy = -955.42255532 energy(sigma->0) = -955.29262620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4043024E+00 (-0.4037682E+00)
number of electron 560.0000416 magnetization
augmentation part 51.8778938 magnetization
Broyden mixing:
rms(total) = 0.81245E+01 rms(broyden)= 0.81189E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -76260.19489886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90952535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19472567
eigenvalues EBANDS = -7122.92959464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63196399 eV
energy without entropy = -955.82668966 energy(sigma->0) = -955.69687255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079925E+03 (-0.4714195E+02)
number of electron 560.0000350 magnetization
augmentation part 42.2381162 magnetization
Broyden mixing:
rms(total) = 0.37621E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -77584.50716338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75871880
PAW double counting = 45904.32020984 -45507.68282484
entropy T*S EENTRO = 0.06585538
eigenvalues EBANDS = -5750.63979377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63946491 eV
energy without entropy = -847.70532029 energy(sigma->0) = -847.66141670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5557000E+00 (-0.1467348E+01)
number of electron 560.0000348 magnetization
augmentation part 41.5556155 magnetization
Broyden mixing:
rms(total) = 0.14753E+01 rms(broyden)= 0.14750E+01
rms(prec ) = 0.15056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
1.2834 1.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -77803.77440831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90246384
PAW double counting = 65528.42355933 -65131.46376607
entropy T*S EENTRO = 0.10819181
eigenvalues EBANDS = -5542.32533863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08376494 eV
energy without entropy = -847.19195675 energy(sigma->0) = -847.11982888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3442957E+00 (-0.1706491E+00)
number of electron 560.0000350 magnetization
augmentation part 41.7715066 magnetization
Broyden mixing:
rms(total) = 0.60704E+00 rms(broyden)= 0.60695E+00
rms(prec ) = 0.62568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
1.0714 1.0714 2.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -77919.02171829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93309448
PAW double counting = 75819.92861658 -75422.99764896
entropy T*S EENTRO = 0.05213264
eigenvalues EBANDS = -5430.67947881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73946928 eV
energy without entropy = -846.79160192 energy(sigma->0) = -846.75684683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9077288E-01 (-0.6814327E-01)
number of electron 560.0000351 magnetization
augmentation part 41.7014234 magnetization
Broyden mixing:
rms(total) = 0.14807E+00 rms(broyden)= 0.14779E+00
rms(prec ) = 0.16343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.4581 1.1278 1.1278 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78038.98572629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19732831
PAW double counting = 83010.24003103 -82613.86892964
entropy T*S EENTRO = 0.07645857
eigenvalues EBANDS = -5315.35339147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64869640 eV
energy without entropy = -846.72515497 energy(sigma->0) = -846.67418259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.9123989E-02 (-0.1839307E-01)
number of electron 560.0000350 magnetization
augmentation part 41.6693741 magnetization
Broyden mixing:
rms(total) = 0.14516E+00 rms(broyden)= 0.14448E+00
rms(prec ) = 0.16621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
2.4858 1.2849 1.0528 0.8839 0.4657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78064.81501099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06604188
PAW double counting = 83195.08951865 -82798.72551303
entropy T*S EENTRO = 0.10490077
eigenvalues EBANDS = -5290.40504276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63957241 eV
energy without entropy = -846.74447318 energy(sigma->0) = -846.67453934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.3844760E-01 (-0.6766563E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6626225 magnetization
Broyden mixing:
rms(total) = 0.94521E-01 rms(broyden)= 0.93900E-01
rms(prec ) = 0.10535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
2.5293 1.2706 1.0800 0.9011 0.9011 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78075.87141146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25676570
PAW double counting = 83090.67248065 -82694.27344441
entropy T*S EENTRO = 0.13308784
eigenvalues EBANDS = -5279.56413621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60112481 eV
energy without entropy = -846.73421265 energy(sigma->0) = -846.64548743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.2265744E-02 (-0.8458010E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6684946 magnetization
Broyden mixing:
rms(total) = 0.68531E-01 rms(broyden)= 0.68228E-01
rms(prec ) = 0.87122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.5437 1.7688 1.0180 1.0180 1.0133 0.4251 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78087.21454163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37503211
PAW double counting = 83014.52420208 -82618.08283785
entropy T*S EENTRO = 0.13614397
eigenvalues EBANDS = -5268.38239083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59885907 eV
energy without entropy = -846.73500304 energy(sigma->0) = -846.64424039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.8378563E-03 (-0.1274140E-01)
number of electron 560.0000348 magnetization
augmentation part 41.6700182 magnetization
Broyden mixing:
rms(total) = 0.10572E+00 rms(broyden)= 0.10503E+00
rms(prec ) = 0.13055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
2.5657 1.4419 1.0994 1.0994 1.0721 0.4294 0.4294 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78099.82999855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51855974
PAW double counting = 82721.27170488 -82324.76779517
entropy T*S EENTRO = 0.14183701
eigenvalues EBANDS = -5255.97786219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59802121 eV
energy without entropy = -846.73985822 energy(sigma->0) = -846.64530021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.1359427E-01 (-0.8934067E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6678370 magnetization
Broyden mixing:
rms(total) = 0.35240E-01 rms(broyden)= 0.34207E-01
rms(prec ) = 0.48886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.5012 2.2783 1.0226 1.0226 1.0242 1.0242 0.4406 0.4406 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78102.95795353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54065273
PAW double counting = 82789.65199796 -82393.15483185
entropy T*S EENTRO = 0.14271461
eigenvalues EBANDS = -5252.85253994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58442694 eV
energy without entropy = -846.72714155 energy(sigma->0) = -846.63199848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3225043E-03 (-0.3363585E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6662920 magnetization
Broyden mixing:
rms(total) = 0.48719E-01 rms(broyden)= 0.48417E-01
rms(prec ) = 0.65174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
2.4660 2.4118 1.0387 1.0387 1.0300 1.0300 0.5010 0.5010 0.4973 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78120.08924793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66701682
PAW double counting = 82526.89659572 -82130.34504961
entropy T*S EENTRO = 0.14767913
eigenvalues EBANDS = -5235.90727665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58474944 eV
energy without entropy = -846.73242857 energy(sigma->0) = -846.63397582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.2843283E-02 (-0.9139996E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6629359 magnetization
Broyden mixing:
rms(total) = 0.28326E-01 rms(broyden)= 0.28254E-01
rms(prec ) = 0.38812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.6112 2.4752 1.1916 1.1916 1.0535 1.0535 0.6612 0.5789 0.4697 0.4697
0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78126.86576861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70645541
PAW double counting = 82487.02350757 -82090.45854256
entropy T*S EENTRO = 0.14777827
eigenvalues EBANDS = -5229.18086932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58190616 eV
energy without entropy = -846.72968443 energy(sigma->0) = -846.63116558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.4473232E-03 (-0.3010155E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6649758 magnetization
Broyden mixing:
rms(total) = 0.19329E-01 rms(broyden)= 0.19273E-01
rms(prec ) = 0.26225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.7216 2.5359 1.2529 1.2529 1.0788 1.0788 0.7493 0.7493 0.4951 0.4951
0.4905 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78135.68675857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73373930
PAW double counting = 82465.32828295 -82068.74473445
entropy T*S EENTRO = 0.14815253
eigenvalues EBANDS = -5220.40656832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58235348 eV
energy without entropy = -846.73050602 energy(sigma->0) = -846.63173766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1554149E-02 (-0.1777176E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6653651 magnetization
Broyden mixing:
rms(total) = 0.10885E-01 rms(broyden)= 0.10817E-01
rms(prec ) = 0.15924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
2.9621 2.5689 1.2853 1.2853 1.1889 1.1889 0.8216 0.8216 0.6573 0.4828
0.4828 0.4768 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78143.53593733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75737237
PAW double counting = 82458.15112959 -82061.55939922
entropy T*S EENTRO = 0.14987184
eigenvalues EBANDS = -5212.59247797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58390763 eV
energy without entropy = -846.73377947 energy(sigma->0) = -846.63386491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2971981E-02 (-0.1642137E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6653371 magnetization
Broyden mixing:
rms(total) = 0.68120E-02 rms(broyden)= 0.67443E-02
rms(prec ) = 0.98528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
3.6261 2.5741 2.0075 1.2170 1.2170 0.9856 0.8925 0.8925 0.6815 0.6815
0.4831 0.4831 0.4501 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78151.57845857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78089590
PAW double counting = 82465.20502560 -82068.60923451
entropy T*S EENTRO = 0.15070866
eigenvalues EBANDS = -5204.58134978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58687961 eV
energy without entropy = -846.73758827 energy(sigma->0) = -846.63711583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3504439E-02 (-0.8136986E-04)
number of electron 560.0000349 magnetization
augmentation part 41.6651129 magnetization
Broyden mixing:
rms(total) = 0.61659E-02 rms(broyden)= 0.61431E-02
rms(prec ) = 0.78178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
3.9712 2.5872 2.1127 1.1916 1.1916 1.0269 1.0269 1.0228 0.7706 0.7706
0.4848 0.4848 0.4807 0.4807 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78158.68097326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80005735
PAW double counting = 82489.99385717 -82093.39874659
entropy T*S EENTRO = 0.15119833
eigenvalues EBANDS = -5197.50131013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59038405 eV
energy without entropy = -846.74158238 energy(sigma->0) = -846.64078350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1704088E-02 (-0.3368677E-04)
number of electron 560.0000349 magnetization
augmentation part 41.6643944 magnetization
Broyden mixing:
rms(total) = 0.40720E-02 rms(broyden)= 0.40687E-02
rms(prec ) = 0.51653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
4.4057 2.6097 2.0262 1.3009 1.3009 1.1378 1.1378 1.1133 0.7787 0.7787
0.6482 0.4860 0.4860 0.5026 0.4748 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78161.67053212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80908789
PAW double counting = 82501.02883267 -82104.43652948
entropy T*S EENTRO = 0.15143851
eigenvalues EBANDS = -5194.51991869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59208814 eV
energy without entropy = -846.74352665 energy(sigma->0) = -846.64256764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1501189E-02 (-0.1380322E-04)
number of electron 560.0000349 magnetization
augmentation part 41.6640476 magnetization
Broyden mixing:
rms(total) = 0.20242E-02 rms(broyden)= 0.20136E-02
rms(prec ) = 0.27375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
5.6722 2.6411 2.3655 1.5362 1.0927 1.0927 1.1768 1.1768 0.8971 0.8971
0.7546 0.7546 0.4868 0.4868 0.5137 0.4681 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78163.91439307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81317347
PAW double counting = 82508.12181538 -82111.53169521
entropy T*S EENTRO = 0.15148099
eigenvalues EBANDS = -5192.27950397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59358933 eV
energy without entropy = -846.74507032 energy(sigma->0) = -846.64408299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.9683199E-03 (-0.4824149E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6639752 magnetization
Broyden mixing:
rms(total) = 0.11829E-02 rms(broyden)= 0.11806E-02
rms(prec ) = 0.15539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
6.4615 2.8759 2.5649 1.4586 1.4586 1.3787 1.0656 1.0656 0.9990 0.9277
0.7340 0.7340 0.7489 0.4868 0.4868 0.5163 0.4685 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78165.48643176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81447834
PAW double counting = 82516.83736393 -82120.24913833
entropy T*S EENTRO = 0.15138055
eigenvalues EBANDS = -5190.70774346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59455765 eV
energy without entropy = -846.74593820 energy(sigma->0) = -846.64501783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.4342528E-03 (-0.2739228E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6641102 magnetization
Broyden mixing:
rms(total) = 0.11071E-02 rms(broyden)= 0.11040E-02
rms(prec ) = 0.14170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
6.9958 3.0790 2.5536 1.5924 1.5924 1.5035 1.1024 1.1024 1.1080 0.8914
0.8914 0.7703 0.7703 0.7811 0.2133 0.4866 0.4866 0.5140 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78165.95484174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81237353
PAW double counting = 82520.86421452 -82124.27691610
entropy T*S EENTRO = 0.15130896
eigenvalues EBANDS = -5190.23666416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59499190 eV
energy without entropy = -846.74630086 energy(sigma->0) = -846.64542822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2283505E-03 (-0.1379274E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6641269 magnetization
Broyden mixing:
rms(total) = 0.51670E-03 rms(broyden)= 0.51336E-03
rms(prec ) = 0.64274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
7.4142 3.0969 2.4469 2.4469 1.3797 1.3797 1.0634 1.0634 1.0903 1.0903
0.9968 0.9968 0.7586 0.7586 0.7395 0.2133 0.4867 0.4867 0.5148 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78166.12345571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81160022
PAW double counting = 82518.36134029 -82121.77390687
entropy T*S EENTRO = 0.15128640
eigenvalues EBANDS = -5190.06761767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59522025 eV
energy without entropy = -846.74650665 energy(sigma->0) = -846.64564905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7996771E-04 (-0.7067544E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6641731 magnetization
Broyden mixing:
rms(total) = 0.39771E-03 rms(broyden)= 0.39594E-03
rms(prec ) = 0.47801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
7.5237 3.5045 2.4998 2.1657 2.1657 1.2251 1.2251 1.1024 1.1024 1.0817
1.0817 0.8446 0.8446 0.7645 0.7645 0.7281 0.2133 0.4867 0.4867 0.5144
0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78166.14017461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81128224
PAW double counting = 82516.04223755 -82119.45430685
entropy T*S EENTRO = 0.15119288
eigenvalues EBANDS = -5190.05106451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59530022 eV
energy without entropy = -846.74649310 energy(sigma->0) = -846.64569785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4041951E-04 (-0.5165075E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6641625 magnetization
Broyden mixing:
rms(total) = 0.37897E-03 rms(broyden)= 0.37597E-03
rms(prec ) = 0.49215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
7.7634 3.9753 2.6360 2.4666 2.1320 1.3920 1.3920 1.0566 1.0566 1.0484
1.0484 0.9466 0.9466 0.7717 0.7717 0.7487 0.7487 0.2133 0.4867 0.4867
0.5140 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78166.13080881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81126390
PAW double counting = 82516.33495207 -82119.74698267
entropy T*S EENTRO = 0.15112272
eigenvalues EBANDS = -5190.06042093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59534064 eV
energy without entropy = -846.74646336 energy(sigma->0) = -846.64571488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1391194E-04 (-0.2792948E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6641468 magnetization
Broyden mixing:
rms(total) = 0.25759E-03 rms(broyden)= 0.25719E-03
rms(prec ) = 0.29535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
7.7612 4.0465 2.7259 2.6130 2.0628 1.4421 1.4421 1.0718 1.0718 1.0582
1.0582 0.9796 0.9796 0.2133 0.7570 0.7570 0.7249 0.7249 0.7113 0.4867
0.4867 0.5143 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78166.16127576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81170178
PAW double counting = 82515.91873481 -82119.33061824
entropy T*S EENTRO = 0.15112456
eigenvalues EBANDS = -5190.03055478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59535455 eV
energy without entropy = -846.74647911 energy(sigma->0) = -846.64572940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3119021E-05 (-0.8337040E-07)
number of electron 560.0000349 magnetization
augmentation part 41.6641468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.32836209
-Hartree energ DENC = -78166.15849778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81182133
PAW double counting = 82515.64088722 -82119.05272307
entropy T*S EENTRO = 0.15112041
eigenvalues EBANDS = -5190.03349886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59535767 eV
energy without entropy = -846.74647808 energy(sigma->0) = -846.64573114
--------------------------------------------------------------------------------------------------------
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 -90.0915 2 -90.1099 3 -90.1401 4 -89.9235 5 -89.9637
6 -90.1070 7 -90.2678 8 -90.0474 9 -90.0652 10 -89.6224
11 -89.9229 12 -90.2117 13 -90.1046 14 -90.0109 15 -90.2139
16 -90.0717 17 -90.9479 18 -89.9273 19 -90.1788 20 -90.0769
21 -90.2444 22 -90.0090 23 -90.0001 24 -90.5319 25 -89.9282
26 -90.3289 27 -90.0882 28 -91.0655 29 -90.6423 30 -90.4034
31 -90.1238 32 -75.4780 33 -76.0775 34 -75.9859 35 -76.0250
36 -76.4721 37 -75.9458 38 -75.9808 39 -75.6520 40 -75.9892
41 -76.1211 42 -76.0104 43 -75.7432 44 -75.9709 45 -76.2410
46 -75.9466 47 -76.4817 48 -75.4607 49 -75.9353 50 -75.9405
51 -75.8303 52 -76.4588 53 -76.0639 54 -75.9975 55 -76.1163
56 -75.9966 57 -76.0906 58 -76.0064 59 -76.1518 60 -75.9413
61 -75.9145 62 -76.3329 63 -75.4669 64 -76.2515 65 -75.9491
66 -76.6914 67 -76.5053 68 -76.1951 69 -75.9518 70 -76.3847
71 -76.0102 72 -76.1845 73 -76.0033 74 -76.3298 75 -76.0104
76 -76.5037 77 -76.0601 78 -76.1991 79 -75.4649 80 -75.8709
81 -75.9314 82 -76.3803 83 -76.5101 84 -75.9838 85 -75.9802
86 -76.7044 87 -76.0202 88 -76.3150 89 -76.0161 90 -76.2263
91 -75.9485 92 -76.0051 93 -75.9593 94 -75.7552 95 -76.2294
96 -76.2042 97 -76.1501 98 -76.1328 99 -75.7399 100 -75.7967
101 -75.9400 102 -38.9575 103 -40.7028 104 -38.9708 105 -40.6817
106 -38.9399 107 -40.7303 108 -38.9583 109 -40.7364 110 -40.1999
111 -40.2169 112 -40.4132 113 -39.9897 114 -39.7588 115 -40.1330
116 -40.2302 117 -40.0522
E-fermi : -2.3080 XC(G=0): -6.1314 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1908 2.00000
2 -21.6804 2.00000
3 -21.6194 2.00000
4 -21.5235 2.00000
5 -21.4912 2.00000
6 -21.3730 2.00000
7 -21.3680 2.00000
8 -21.3487 2.00000
9 -21.3178 2.00000
10 -21.2761 2.00000
11 -21.2679 2.00000
12 -21.2511 2.00000
13 -21.1708 2.00000
14 -21.1117 2.00000
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24 -20.6853 2.00000
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27 -20.4405 2.00000
28 -20.4011 2.00000
29 -20.3356 2.00000
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32 -20.2769 2.00000
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35 -20.1432 2.00000
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37 -20.0925 2.00000
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55 -19.6684 2.00000
56 -19.6650 2.00000
57 -19.6547 2.00000
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60 -19.6376 2.00000
61 -19.6272 2.00000
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66 -19.5704 2.00000
67 -19.5582 2.00000
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78 -10.6514 2.00000
79 -10.6228 2.00000
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83 -9.9537 2.00000
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86 -9.7578 2.00000
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94 -8.9012 2.00000
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99 -8.6158 2.00000
100 -8.5674 2.00000
101 -8.5361 2.00000
102 -8.4992 2.00000
103 -8.4043 2.00000
104 -8.3423 2.00000
105 -8.2937 2.00000
106 -8.2269 2.00000
107 -8.1469 2.00000
108 -8.1132 2.00000
109 -8.0290 2.00000
110 -8.0200 2.00000
111 -8.0081 2.00000
112 -7.9898 2.00000
113 -7.8971 2.00000
114 -7.8813 2.00000
115 -7.8691 2.00000
116 -7.8273 2.00000
117 -7.8166 2.00000
118 -7.8008 2.00000
119 -7.7424 2.00000
120 -7.7153 2.00000
121 -7.6900 2.00000
122 -7.6428 2.00000
123 -7.6406 2.00000
124 -7.6027 2.00000
125 -7.5525 2.00000
126 -7.5290 2.00000
127 -7.5076 2.00000
128 -7.4764 2.00000
129 -7.4541 2.00000
130 -7.4225 2.00000
131 -7.3976 2.00000
132 -7.3925 2.00000
133 -7.3397 2.00000
134 -7.3301 2.00000
135 -7.3285 2.00000
136 -7.2352 2.00000
137 -7.1884 2.00000
138 -7.1653 2.00000
139 -6.9556 2.00000
140 -6.8589 2.00000
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144 -5.8097 2.00000
145 -5.7415 2.00000
146 -5.6637 2.00000
147 -5.6548 2.00000
148 -5.5788 2.00000
149 -5.4924 2.00000
150 -5.4632 2.00000
151 -5.4165 2.00000
152 -5.4022 2.00000
153 -5.3808 2.00000
154 -5.3468 2.00000
155 -5.3315 2.00000
156 -5.2838 2.00000
157 -5.2685 2.00000
158 -5.2662 2.00000
159 -5.2408 2.00000
160 -5.2100 2.00000
161 -5.1861 2.00000
162 -5.1487 2.00000
163 -5.1337 2.00000
164 -5.1225 2.00000
165 -5.1061 2.00000
166 -5.0813 2.00000
167 -5.0263 2.00000
168 -4.9913 2.00000
169 -4.9571 2.00000
170 -4.9275 2.00000
171 -4.9034 2.00000
172 -4.8833 2.00000
173 -4.8735 2.00000
174 -4.8316 2.00000
175 -4.8226 2.00000
176 -4.8055 2.00000
177 -4.7789 2.00000
178 -4.7536 2.00000
179 -4.7060 2.00000
180 -4.6949 2.00000
181 -4.6654 2.00000
182 -4.6402 2.00000
183 -4.6337 2.00000
184 -4.6152 2.00000
185 -4.5793 2.00000
186 -4.5581 2.00000
187 -4.5416 2.00000
188 -4.5344 2.00000
189 -4.5313 2.00000
190 -4.5120 2.00000
191 -4.4891 2.00000
192 -4.4384 2.00000
193 -4.4280 2.00000
194 -4.4093 2.00000
195 -4.3954 2.00000
196 -4.3898 2.00000
197 -4.3406 2.00000
198 -4.3313 2.00000
199 -4.3243 2.00000
200 -4.2709 2.00000
201 -4.2418 2.00000
202 -4.2020 2.00000
203 -4.1775 2.00000
204 -4.1551 2.00000
205 -4.1407 2.00000
206 -4.1236 2.00000
207 -4.1089 2.00000
208 -4.0756 2.00000
209 -4.0593 2.00000
210 -4.0396 2.00000
211 -4.0298 2.00000
212 -4.0130 2.00000
213 -3.9713 2.00000
214 -3.9030 2.00000
215 -3.8788 2.00000
216 -3.8611 2.00000
217 -3.8351 2.00000
218 -3.8064 2.00000
219 -3.7775 2.00000
220 -3.7690 2.00000
221 -3.7593 2.00000
222 -3.7273 2.00000
223 -3.7035 2.00000
224 -3.6824 2.00000
225 -3.6561 2.00000
226 -3.6218 2.00000
227 -3.6089 2.00000
228 -3.5880 2.00000
229 -3.5817 2.00000
230 -3.5698 2.00000
231 -3.5582 2.00000
232 -3.5481 2.00000
233 -3.5349 2.00000
234 -3.4799 2.00000
235 -3.4721 2.00000
236 -3.4214 2.00000
237 -3.4099 2.00000
238 -3.4005 2.00000
239 -3.3757 2.00000
240 -3.3654 2.00000
241 -3.3571 2.00000
242 -3.3122 2.00000
243 -3.2954 2.00000
244 -3.2731 2.00000
245 -3.2448 2.00000
246 -3.2093 2.00000
247 -3.1872 2.00000
248 -3.1641 2.00000
249 -3.1540 2.00000
250 -3.1474 2.00000
251 -3.1205 2.00000
252 -3.1010 2.00000
253 -3.0800 2.00000
254 -3.0466 2.00000
255 -3.0185 2.00001
256 -3.0017 2.00001
257 -2.9942 2.00001
258 -2.9623 2.00004
259 -2.9591 2.00004
260 -2.9409 2.00007
261 -2.9290 2.00010
262 -2.9007 2.00023
263 -2.8816 2.00038
264 -2.8564 2.00073
265 -2.8481 2.00090
266 -2.8010 2.00270
267 -2.7527 2.00728
268 -2.7338 2.01031
269 -2.6936 2.02004
270 -2.6631 2.03078
271 -2.6566 2.03342
272 -2.6035 2.05729
273 -2.5536 2.07091
274 -2.5472 2.07065
275 -2.5060 2.04811
276 -2.4907 2.02739
277 -2.4589 1.95493
278 -2.4332 1.86262
279 -2.4065 1.73178
280 -2.3979 1.68207
281 2.7007 -0.00000
282 3.1080 0.00000
283 3.6535 0.00000
284 4.0487 0.00000
285 4.3633 0.00000
286 4.3815 0.00000
287 4.4692 0.00000
288 4.5793 0.00000
289 4.6647 0.00000
290 4.8594 0.00000
291 4.9946 0.00000
292 5.0738 0.00000
293 5.1017 0.00000
294 5.2564 0.00000
295 5.2958 0.00000
296 5.3489 0.00000
297 5.3965 0.00000
298 5.4543 0.00000
299 5.5126 0.00000
300 5.5575 0.00000
301 5.5788 0.00000
302 5.7394 0.00000
303 5.7876 0.00000
304 5.8270 0.00000
305 5.8880 0.00000
306 5.9606 0.00000
307 6.0306 0.00000
308 6.1286 0.00000
309 6.1514 0.00000
310 6.2361 0.00000
311 6.2418 0.00000
312 6.2772 0.00000
313 6.3324 0.00000
314 6.3795 0.00000
315 6.4285 0.00000
316 6.4389 0.00000
317 6.4753 0.00000
318 6.4995 0.00000
319 6.5489 0.00000
320 6.5714 0.00000
321 6.6174 0.00000
322 6.6265 0.00000
323 6.6404 0.00000
324 6.7101 0.00000
325 6.7299 0.00000
326 6.7831 0.00000
327 6.7956 0.00000
328 6.8228 0.00000
329 6.8571 0.00000
330 6.8959 0.00000
331 6.9222 0.00000
332 6.9457 0.00000
333 6.9585 0.00000
334 7.0072 0.00000
335 7.0231 0.00000
336 7.0749 0.00000
337 7.1050 0.00000
338 7.1227 0.00000
339 7.1355 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1715 2.00000
2 -21.7166 2.00000
3 -21.5845 2.00000
4 -21.5280 2.00000
5 -21.4587 2.00000
6 -21.4420 2.00000
7 -21.4019 2.00000
8 -21.3373 2.00000
9 -21.2721 2.00000
10 -21.2599 2.00000
11 -21.2346 2.00000
12 -21.1888 2.00000
13 -21.1514 2.00000
14 -21.1371 2.00000
15 -21.1213 2.00000
16 -21.0763 2.00000
17 -21.0231 2.00000
18 -20.9724 2.00000
19 -20.7880 2.00000
20 -20.7735 2.00000
21 -20.7402 2.00000
22 -20.7150 2.00000
23 -20.6560 2.00000
24 -20.6168 2.00000
25 -20.4953 2.00000
26 -20.4772 2.00000
27 -20.4464 2.00000
28 -20.4247 2.00000
29 -20.4087 2.00000
30 -20.3672 2.00000
31 -20.2691 2.00000
32 -20.2349 2.00000
33 -20.1771 2.00000
34 -20.1565 2.00000
35 -20.1539 2.00000
36 -20.1434 2.00000
37 -20.1172 2.00000
38 -20.0582 2.00000
39 -20.0258 2.00000
40 -20.0141 2.00000
41 -19.9703 2.00000
42 -19.9343 2.00000
43 -19.9078 2.00000
44 -19.8861 2.00000
45 -19.8644 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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 57548.86239 57690.11018-69084.83323 29.48404 287.62251 -219.77363
Hartree 67682.45213 67420.70931-56937.06167 36.54730 280.40178 -105.17344
E(xc) -2611.25499 -2609.17279 -2610.94416 0.89531 -0.07944 -0.50733
Local ************************118129.67476 -40.99492 -569.50743 284.91444
n-local -802.08440 -794.25739 -778.04583 -8.75967 -1.18359 -2.07953
augment 337.16167 330.69166 328.79706 -0.49679 0.25814 2.70340
Kinetic 10563.46387 10459.56425 10427.37580 -10.04907 2.77802 40.94476
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3939750 -25.0780618 -41.4400694 6.6262049 0.2899923 1.0286580
in kB -11.0873818 -18.0622643 -29.8468634 4.7724687 0.2088645 0.7408823
external PRESSURE = -19.6655031 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.123E+02 0.113E+03 -.338E+03 0.197E+01 -.128E+03 0.319E+03 0.103E+02 0.151E+02 0.190E+02 -.111E-03 -.110E-03 -.862E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.119E-03 -.121E-03 0.115E-02
-.774E+02 -.454E+02 0.116E+03 0.955E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.349E-03 -.828E-05 -.728E-03
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.135E-03 0.136E-03 0.651E-03
-.631E+02 -.105E+03 -.482E+03 0.713E+02 0.130E+03 0.477E+03 -.825E+01 -.243E+02 0.533E+01 -.410E-03 -.540E-03 -.892E-03
-.769E-01 0.700E+02 0.696E+03 0.497E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.346E-03 -.132E-03 0.108E-02
0.861E+01 0.615E+02 -.124E+03 -.129E+02 -.772E+02 0.110E+03 0.535E+01 0.154E+02 0.123E+02 -.344E-03 -.136E-03 -.877E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.406E-03 -.243E-03 0.140E-02
-.233E+01 -.146E+03 -.322E+03 -.481E+01 0.168E+03 0.336E+03 0.715E+01 -.211E+02 -.140E+02 0.924E-04 -.149E-03 -.117E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.647E-03 0.443E-04 -.453E-04
0.228E+02 0.222E+03 -.892E+03 -.291E+02 -.246E+03 0.907E+03 0.631E+01 0.240E+02 -.148E+02 0.203E-03 0.173E-03 -.432E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 -.106E-03 0.704E-04 -.104E-03
0.807E+02 0.119E+03 -.992E+03 -.934E+02 -.122E+03 0.102E+04 0.127E+02 0.267E+01 -.289E+02 0.144E-03 0.164E-03 -.716E-04
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.358E-03 -.229E-03 0.180E-02
0.445E+02 -.573E+02 -.112E+03 -.556E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.469E-04 0.253E-04 -.120E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.913E-04 -.871E-04 0.123E-02
0.114E+02 0.367E+01 -.491E+03 -.127E+02 -.183E+02 0.481E+03 0.137E+01 0.146E+02 0.106E+02 -.374E-03 0.223E-03 -.103E-02
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.170E-03 0.352E-03 0.120E-02
-.606E+02 -.363E+02 0.810E+02 0.756E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.339E-03 0.584E-04 -.722E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.137E-03 0.559E-04 0.459E-03
-.107E+03 0.606E+02 -.644E+03 0.126E+03 -.684E+02 0.651E+03 -.185E+02 0.782E+01 -.762E+01 -.417E-03 0.381E-03 -.804E-03
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.492E-03 0.353E-03 0.937E-03
0.483E+02 0.639E+02 -.180E+03 -.623E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.415E-03 0.171E-03 -.101E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.286E-03 0.141E-03 0.123E-02
0.277E+02 0.170E+02 -.389E+03 -.379E+02 -.104E+02 0.401E+03 0.102E+02 -.663E+01 -.122E+02 0.955E-05 0.204E-03 -.108E-02
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.378E-03 -.655E-04 -.177E-03
0.882E+02 -.114E+03 -.652E+03 -.108E+03 0.114E+03 0.632E+03 0.195E+02 -.248E+00 0.195E+02 0.658E-03 -.313E-03 -.575E-03
-.235E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.164E-03 -.100E-04 0.428E-04
0.213E+02 -.124E+03 -.861E+03 0.659E+01 0.102E+03 0.861E+03 -.279E+02 0.213E+02 -.243E+00 0.130E-03 -.249E-03 0.418E-03
0.855E+02 0.922E+02 -.918E+03 -.946E+02 -.960E+02 0.932E+03 0.904E+01 0.374E+01 -.141E+02 0.131E-03 -.824E-03 0.320E-03
0.141E+02 -.237E+02 -.509E+03 -.349E+02 0.502E+02 0.502E+03 0.208E+02 -.265E+02 0.690E+01 0.441E-03 -.551E-03 -.902E-03
-.779E+02 -.169E+03 -.945E+03 0.106E+03 0.163E+03 0.971E+03 -.286E+02 0.599E+01 -.256E+02 -.239E-03 0.323E-03 -.205E-03
-.119E+03 0.637E+01 -.920E+03 0.142E+03 0.245E+02 0.930E+03 -.229E+02 -.309E+02 -.103E+02 -.312E-03 -.773E-03 0.443E-03
0.719E+02 -.146E+03 -.680E+03 -.838E+02 0.168E+03 0.653E+03 0.119E+02 -.220E+02 0.269E+02 -.738E-03 0.110E-03 -.557E-03
-.111E+03 0.108E+03 -.920E+03 0.108E+03 -.144E+03 0.932E+03 0.290E+01 0.367E+02 -.115E+02 0.367E-03 -.849E-03 0.670E-03
0.152E+03 -.135E+03 -.846E+03 -.183E+03 0.156E+03 0.829E+03 0.306E+02 -.205E+02 0.169E+02 0.556E-04 -.559E-03 0.828E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.139E-03 0.200E-03 0.152E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.133E-04 -.863E-04 0.915E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.748E-04 0.407E-04 0.191E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.252E-04 0.113E-03 0.334E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.386E-04 0.538E-04 0.181E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.139E-04 -.735E-04 0.117E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.597E-04 0.223E-05 0.273E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.209E-04 0.865E-04 0.106E-03
-.276E+02 0.399E+02 -.283E+02 0.329E+02 -.432E+02 0.236E+02 -.528E+01 0.337E+01 0.465E+01 0.404E-04 -.401E-04 -.183E-03
0.452E+02 0.542E+02 -.941E+02 -.509E+02 -.588E+02 0.907E+02 0.575E+01 0.462E+01 0.341E+01 -.380E-04 0.111E-03 -.925E-04
0.497E+02 -.741E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.451E+00 0.188E-04 0.492E-04 -.338E-04
-.258E+02 0.745E+02 -.160E+03 0.280E+02 -.823E+02 0.160E+03 -.219E+01 0.779E+01 -.319E+00 -.465E-04 0.159E-05 0.508E-04
0.228E+02 -.645E+01 -.193E+03 -.272E+02 0.404E+01 0.200E+03 0.430E+01 0.242E+01 -.637E+01 -.208E-03 -.113E-03 0.146E-03
-.759E+02 -.539E+02 -.162E+03 0.820E+02 0.594E+02 0.164E+03 -.611E+01 -.551E+01 -.127E+01 0.443E-04 -.126E-03 0.915E-04
-.663E+01 -.442E+01 -.195E+03 0.874E+01 0.361E+01 0.203E+03 -.212E+01 0.807E+00 -.788E+01 -.386E-04 -.893E-04 0.752E-05
0.355E+02 -.763E+02 -.204E+03 -.377E+02 0.815E+02 0.210E+03 0.217E+01 -.518E+01 -.633E+01 -.291E-04 0.142E-03 0.280E-03
-----------------------------------------------------------------------------------------------
-.923E+02 -.849E+02 0.474E+02 0.441E-12 0.199E-12 0.165E-11 0.923E+02 0.849E+02 -.474E+02 0.218E-02 -.390E-02 -.336E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.040231 0.018276 0.033859
3.58065 1.22216 7.20237 -0.056322 -0.052461 0.029536
2.95958 0.87656 14.27876 -0.041664 -0.003883 -0.002653
0.91763 3.88766 3.51309 -0.024534 -0.008040 0.093751
0.84938 3.73618 10.84339 -0.219415 0.284449 -0.641901
3.36384 3.62790 5.36278 0.018740 0.007143 0.077247
3.31792 3.42003 12.58613 0.024910 0.015358 -0.019703
1.19462 6.16473 8.95528 -0.034887 -0.146006 0.109163
3.63807 6.09720 7.19090 0.027642 0.019518 0.110097
3.07630 5.83428 14.37618 0.022115 0.018211 0.033722
1.04515 8.74535 3.44062 0.021838 -0.006333 0.100604
0.79931 8.55019 10.86674 0.176686 -0.022759 -0.074744
3.44327 8.50887 5.35962 -0.006218 -0.041998 0.108953
3.30215 8.20694 12.61630 -0.042120 -0.005671 0.021280
6.02722 1.70194 9.06670 0.055091 -0.089949 -0.214722
8.41137 0.97806 7.22696 0.065490 0.004653 0.015122
7.90591 1.20099 14.45956 0.021070 -0.007793 -0.031938
5.75312 3.60997 3.48643 0.011900 0.015424 0.093819
5.78579 4.15253 10.80634 -0.185940 0.877569 -0.307805
8.19149 3.40094 5.38287 0.023976 0.004366 0.093890
8.10357 3.45118 12.56346 -0.025687 -0.024870 -0.036137
6.09912 6.62892 9.02959 -0.065499 -0.057463 0.130381
8.47371 5.90592 7.15372 -0.011463 0.034126 0.088706
7.93955 6.41909 15.31323 -0.027080 -0.034890 -0.001322
5.82431 8.48726 3.46446 -0.003293 0.014304 0.094091
5.68854 9.02657 10.85883 0.368357 -0.649051 0.540864
8.28989 8.29991 5.31138 0.006598 -0.008119 0.134943
8.12828 8.34757 12.77779 -0.015637 0.035020 -0.019617
9.39414 3.79704 15.24161 0.030567 0.006567 0.001467
5.29225 2.13419 15.31008 -0.001338 0.064294 0.100722
6.09753 4.71563 16.92113 -0.014642 -0.007216 0.004036
0.63546 0.18203 2.42785 -0.013352 -0.007433 -0.033407
0.73207 0.31376 10.27931 -0.126146 0.028438 -0.119753
2.87554 2.37976 6.29488 -0.006682 0.044275 -0.025124
2.98420 1.84280 12.95348 0.009669 0.008832 -0.013134
1.44258 2.65182 2.52740 0.006893 0.005367 -0.043989
1.45982 2.72874 9.72879 -0.024605 -0.075253 -0.038589
4.01271 4.80434 6.28263 0.006655 -0.111654 -0.062126
3.43740 4.31376 13.94659 -0.004321 0.010951 0.026623
4.47080 3.04400 4.31939 0.060150 -0.022992 -0.055626
4.30768 3.68722 11.26732 -0.520805 -0.670824 1.366064
2.10813 4.27747 4.56105 -0.072679 0.018741 -0.059725
1.86432 3.95728 12.05529 -0.000449 -0.001923 0.006683
2.54297 0.71836 8.35384 0.042957 -0.000082 -0.028928
1.46512 0.73353 14.91989 -0.012495 -0.005654 -0.006925
0.07447 1.44374 7.88135 -0.020085 0.029092 -0.046200
8.72869 2.26596 15.41382 -0.014905 0.009086 0.010294
0.43282 5.10407 2.57692 0.003153 -0.001317 -0.021608
0.62879 5.16990 10.11027 -0.215507 0.101276 -0.315086
2.94232 7.26556 6.29074 -0.024025 0.084643 -0.070831
3.61921 6.70653 13.10262 -0.016025 -0.011107 0.014384
1.55355 7.46494 2.50534 0.000638 -0.013744 -0.035915
1.34154 7.61766 9.66182 -0.024581 0.082590 0.065493
4.04763 9.70253 6.29233 0.016950 -0.064884 -0.047722
3.62524 9.19996 13.86694 0.010762 -0.045126 -0.013764
4.58206 7.92083 4.35471 0.066553 0.007015 -0.047899
4.22387 8.51366 11.33720 0.435923 0.310397 -0.563712
2.21342 9.14452 4.50882 -0.072253 0.020141 -0.060410
1.75383 8.47101 12.18154 0.048174 0.018067 0.026340
2.63791 5.65983 8.40368 0.019732 0.019800 -0.054488
0.21787 6.29261 7.66720 0.005667 0.044608 -0.052744
9.09183 5.32208 15.86804 -0.020392 0.024952 0.001007
5.37499 9.65934 2.45523 0.032447 -0.019974 -0.030710
5.54627 0.81586 10.35004 0.081945 -0.044054 0.235734
7.90330 1.93310 6.01566 -0.023263 0.066818 -0.034654
7.60420 1.95842 13.03064 0.003900 0.028238 0.006306
6.27660 2.34148 2.54339 -0.003120 -0.009255 -0.037290
6.35765 3.19769 9.61702 0.057455 -0.047920 0.193280
8.50401 4.36893 6.64983 -0.002450 -0.109544 -0.089550
8.90925 4.19765 13.73601 0.002233 0.023028 0.014202
9.43985 3.24281 4.36181 0.097230 -0.017619 -0.078449
9.16057 3.21527 11.41894 1.106210 -0.288207 -1.733340
6.91752 3.98328 4.56456 -0.073436 0.020933 -0.056408
6.81776 4.26369 12.05920 0.006033 -0.003464 0.006323
7.33201 0.98390 8.43668 -0.098027 0.030963 0.058722
6.49885 0.97112 15.28414 -0.023237 -0.006042 -0.000666
4.89063 1.84584 7.92346 0.035195 0.016083 0.046828
3.83366 1.45194 15.54173 0.038258 0.022970 0.022327
5.33828 4.79881 2.48351 0.016482 0.009976 -0.050595
5.66636 5.67604 10.26968 -0.180837 0.022817 -0.319517
7.98832 6.81285 5.89714 -0.018632 0.074490 -0.069299
8.00995 7.01324 13.75842 0.016532 -0.008895 -0.003122
6.31671 7.20436 2.52549 0.008205 -0.000506 -0.032304
6.25662 8.12866 9.63391 -0.013664 0.111885 -0.057664
8.60621 9.23844 6.60336 0.005939 -0.079507 -0.066262
8.60409 9.54005 13.91603 0.027492 0.021060 0.004172
9.53717 8.16664 4.29089 0.095550 -0.003840 -0.076290
9.06503 8.10797 11.39279 -0.932428 0.201175 1.958706
7.01990 8.89665 4.49628 -0.082955 0.052946 -0.079761
6.69412 8.85720 12.17162 -0.002751 -0.000363 -0.009088
7.50172 6.09504 8.43550 0.007322 -0.018526 -0.034014
6.55186 5.58814 15.58813 0.030814 0.020116 0.051605
5.00684 6.67406 7.83667 -0.035396 0.013613 -0.086807
3.89205 6.02922 15.76873 -0.029008 0.019634 -0.056222
5.47936 3.28698 16.42154 -0.020921 -0.068186 -0.063670
5.29346 2.71295 13.76606 -0.012414 0.005240 -0.000444
8.12524 7.64257 16.39147 0.007727 0.005896 0.018132
1.17926 3.57058 15.73537 -0.006809 -0.015507 -0.001545
1.52807 6.33833 14.55213 0.015545 -0.005709 -0.001579
7.39725 4.23841 17.82583 0.075121 -0.033245 0.035351
5.10549 5.54919 17.94911 0.101307 -0.061274 0.093416
0.94317 1.12583 2.52410 -0.000750 -0.005202 0.006008
1.88421 2.93589 1.71068 0.006977 -0.012321 0.020135
0.87289 5.99837 2.57787 -0.000327 -0.007995 0.011480
1.98471 7.71363 1.67129 0.001205 -0.009720 0.034989
5.71013 0.85173 2.54231 0.001231 -0.014366 -0.011728
6.65283 2.60701 1.68821 0.002081 -0.006625 0.025713
5.71277 5.72099 2.54868 0.005539 -0.006725 0.008931
6.70632 7.45709 1.67235 0.008014 -0.012026 0.031513
5.97148 2.27445 13.20438 0.014589 0.016084 -0.008262
0.78743 0.17738 14.48612 -0.000185 0.006222 -0.000195
7.51599 8.39593 16.31149 0.017518 0.014595 0.014238
1.42333 2.62094 15.76003 0.009872 0.017550 -0.000291
1.02600 6.02865 15.33325 -0.019462 0.011216 -0.026795
8.09124 4.90293 17.96360 0.066801 0.002380 0.005141
5.38143 5.43610 18.87681 -0.014089 -0.004967 -0.130148
3.61843 6.63398 16.47229 -0.012185 -0.003395 -0.021480
-----------------------------------------------------------------------------------
total drift: -0.019350 -0.018810 0.036555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5953576707 eV
energy without entropy= -846.7464780812 energy(sigma->0) = -846.64573114
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.506 2.128
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.457 2.008
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.622 0.949 0.467 2.038
30 0.625 0.972 0.492 2.088
31 0.621 0.950 0.469 2.041
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.975 0.006 4.217
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 1.238 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.991 0.007 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
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 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 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 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
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 1.240 2.966 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.240 2.977 0.010 4.227
95 1.228 3.000 0.005 4.233
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.957 0.010 4.213
100 1.245 2.955 0.011 4.210
101 1.247 2.945 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.15 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1064.316
User time (sec): 854.188
System time (sec): 210.128
Elapsed time (sec): 1064.952
Maximum memory used (kb): 946568.
Average memory used (kb): N/A
Minor page faults: 338998
Major page faults: 0
Voluntary context switches: 25451