./iterations/neb0_image09_iter16_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 00:39:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.538- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.599 0.615- 39 1.62 99 1.63 51 1.63 94 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.657 0.653- 97 1.64 92 1.65 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.217 0.654- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.622 0.486 0.722- 101 1.64 95 1.64 100 1.66 92 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.66
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.192 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.561- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.147 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.570 0.664- 24 1.65 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.620 0.676- 117 0.96 10 1.64
95 0.565 0.336 0.701- 30 1.62 31 1.64
96 0.545 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.757 0.433 0.759- 115 0.98 31 1.66
101 0.527 0.572 0.767- 116 1.00 31 1.64
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.107 0.617 0.654- 99 0.98
115 0.830 0.499 0.766- 100 0.98
116 0.552 0.557 0.808- 101 1.00
117 0.373 0.687 0.704- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304245800 0.089402740 0.609411210
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340858840 0.351443600 0.537512340
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318394850 0.599041290 0.614857620
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339553810 0.840638220 0.538781070
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812653560 0.122090810 0.616613380
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831613640 0.353760200 0.536197300
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.815318070 0.656911100 0.652981840
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834730900 0.856587000 0.545139940
0.964295670 0.388811780 0.650532260
0.545012080 0.216717880 0.653512410
0.621924810 0.485667920 0.721742950
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307585830 0.188718020 0.552877450
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353883520 0.442810110 0.596035510
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191505750 0.405898440 0.514688390
0.260968990 0.073721060 0.356579720
0.150819820 0.075616630 0.636839540
0.007642540 0.148162020 0.336411780
0.895821870 0.231530170 0.657569720
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374338740 0.687864790 0.560541140
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371816490 0.942981920 0.592123700
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180714390 0.868040980 0.519843150
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.934812990 0.546046470 0.677027830
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781146560 0.200140040 0.555783410
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914259220 0.430347070 0.586262390
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699626410 0.437278400 0.514698410
0.752439570 0.100971920 0.360115750
0.667968660 0.095719820 0.651534640
0.501895550 0.189427200 0.338209490
0.394876990 0.147410030 0.663378340
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823925800 0.719226300 0.586739810
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885422030 0.978663450 0.593398000
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687246830 0.908852580 0.519480770
0.769855280 0.625497020 0.360065400
0.672007350 0.570447090 0.663886560
0.513820880 0.684917630 0.334504850
0.398478670 0.619985910 0.675794160
0.564706990 0.335845820 0.701000040
0.544728120 0.277439260 0.587716250
0.831653160 0.782455770 0.699421290
0.121001420 0.364883710 0.671879060
0.160006090 0.650637730 0.621700590
0.756660070 0.433049620 0.759175800
0.527197950 0.572399000 0.766704050
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
0.614008130 0.233205260 0.563267550
0.081357530 0.018555190 0.618367750
0.770137230 0.860575500 0.695468880
0.145786160 0.267221000 0.672594790
0.106568260 0.617481560 0.654267510
0.830461290 0.498986600 0.766107730
0.551971830 0.556707800 0.807683020
0.372683640 0.686854820 0.703692520
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
0.30424580 0.08940274 0.60941121
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34085884 0.35144360 0.53751234
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31839485 0.59904129 0.61485762
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33955381 0.84063822 0.53878107
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81265356 0.12209081 0.61661338
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161364 0.35376020 0.53619730
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81531807 0.65691110 0.65298184
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83473090 0.85658700 0.54513994
0.96429567 0.38881178 0.65053226
0.54501208 0.21671788 0.65351241
0.62192481 0.48566792 0.72174295
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30758583 0.18871802 0.55287745
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35388352 0.44281011 0.59603551
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19150575 0.40589844 0.51468839
0.26096899 0.07372106 0.35657972
0.15081982 0.07561663 0.63683954
0.00764254 0.14816202 0.33641178
0.89582187 0.23153017 0.65756972
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37433874 0.68786479 0.56054114
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37181649 0.94298192 0.59212370
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18071439 0.86804098 0.51984315
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93481299 0.54604647 0.67702783
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78114656 0.20014004 0.55578341
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91425922 0.43034707 0.58626239
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69962641 0.43727840 0.51469841
0.75243957 0.10097192 0.36011575
0.66796866 0.09571982 0.65153464
0.50189555 0.18942720 0.33820949
0.39487699 0.14741003 0.66337834
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82392580 0.71922630 0.58673981
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88542203 0.97866345 0.59339800
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68724683 0.90885258 0.51948077
0.76985528 0.62549702 0.36006540
0.67200735 0.57044709 0.66388656
0.51382088 0.68491763 0.33450485
0.39847867 0.61998591 0.67579416
0.56470699 0.33584582 0.70100004
0.54472812 0.27743926 0.58771625
0.83165316 0.78245577 0.69942129
0.12100142 0.36488371 0.67187906
0.16000609 0.65063773 0.62170059
0.75666007 0.43304962 0.75917580
0.52719795 0.57239900 0.76670405
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
0.61400813 0.23320526 0.56326755
0.08135753 0.01855519 0.61836775
0.77013723 0.86057550 0.69546888
0.14578616 0.26722100 0.67259479
0.10656826 0.61748156 0.65426751
0.83046129 0.49898660 0.76610773
0.55197183 0.55670780 0.80768302
0.37268364 0.68685482 0.70369252
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96466843 0.87116891 14.27709082
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32143761 3.42457890 12.59266710
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10254130 5.83725002 14.40468757
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30872098 8.19144782 12.62239050
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91875634 1.18969192 14.44582095
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10350942 3.44715259 12.56185876
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.94472018 6.40115197 15.29784959
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13388500 8.34685784 12.77136407
9.39640558 3.78870640 15.24046162
5.31077211 2.11176837 15.31027962
6.06023436 4.73250363 16.90876287
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99721475 1.83892878 12.95263598
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44835426 4.31488341 13.96372920
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86609331 3.95520429 12.05795490
2.54296535 0.71836160 8.35383557
1.46963659 0.73683264 14.91967295
0.07447136 1.44373813 7.88134753
8.72917496 2.25610407 15.40533298
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64767647 6.70277463 13.13217845
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62309886 9.18871758 13.87208456
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76093884 8.45846908 12.17871897
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.10911691 5.32085154 15.86119135
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61174205 1.95022859 13.02071588
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90883440 4.19343956 13.73476767
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81738362 4.26098066 12.05818965
7.33201195 0.98390270 8.43667655
6.50890037 0.93272456 15.26394505
4.89063085 1.84583925 7.92346370
3.84780775 1.43641050 15.54141547
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02859665 7.00837122 13.74595251
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62783560 9.53640983 13.90193846
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69675303 8.85615037 12.17022925
7.50171620 6.09504312 8.43549697
6.54825466 5.55861899 15.55332188
5.00683508 6.67405656 7.83667258
3.88290367 6.04134110 15.83228933
5.50268562 3.27258914 16.42280462
5.30800511 2.70345693 13.76882824
8.10389452 7.62449941 16.38581817
1.17907656 3.55554363 15.74056762
1.55915054 6.34002225 14.56500248
7.37313785 4.21977407 17.78572771
5.13718553 5.57763902 17.96209714
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
5.98309170 2.27242668 13.19605192
0.79277381 0.18080771 14.48692177
7.50446361 8.38572306 16.29322237
1.42058699 2.60388693 15.75733551
1.03843523 6.01693791 15.32796986
8.09228056 4.86228511 17.94812674
5.37859014 5.42473895 18.92213933
3.63154865 6.69293316 16.48588318
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234940E+04 (-0.2386036E+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 = 46154.69321346
-Hartree energ DENC = -76264.24019147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75987692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01466696
eigenvalues EBANDS = -1928.34781193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.93967035 eV
energy without entropy = 4234.92500339 energy(sigma->0) = 4234.93478136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661477E+04 (-0.4560826E+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 = 46154.69321346
-Hartree energ DENC = -76264.24019147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75987692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01723315
eigenvalues EBANDS = -6589.82708886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.53704039 eV
energy without entropy = -426.55427354 energy(sigma->0) = -426.54278477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161751E+03 (-0.5139473E+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 = 46154.69321346
-Hartree energ DENC = -76264.24019147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75987692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14794208
eigenvalues EBANDS = -7106.13292506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.71216767 eV
energy without entropy = -942.86010975 energy(sigma->0) = -942.76148170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1237721E+02 (-0.1233148E+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 = 46154.69321346
-Hartree energ DENC = -76264.24019147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75987692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15640818
eigenvalues EBANDS = -7118.51859938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.08937588 eV
energy without entropy = -955.24578406 energy(sigma->0) = -955.14151194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4072394E+00 (-0.4066952E+00)
number of electron 560.0000450 magnetization
augmentation part 51.8711717 magnetization
Broyden mixing:
rms(total) = 0.81182E+01 rms(broyden)= 0.81126E+01
rms(prec ) = 0.84309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -76264.24019147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75987692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15526649
eigenvalues EBANDS = -7118.92469709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.49661529 eV
energy without entropy = -955.65188178 energy(sigma->0) = -955.54837079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079125E+03 (-0.4707994E+02)
number of electron 560.0000376 magnetization
augmentation part 42.2329939 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37596E+01
rms(prec ) = 0.37958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -77591.19525696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.56347560
PAW double counting = 45867.21716560 -45470.56172504
entropy T*S EENTRO = 0.08678783
eigenvalues EBANDS = -5744.10496177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58413028 eV
energy without entropy = -847.67091812 energy(sigma->0) = -847.61305956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6229173E+00 (-0.1465876E+01)
number of electron 560.0000376 magnetization
augmentation part 41.5496857 magnetization
Broyden mixing:
rms(total) = 0.14781E+01 rms(broyden)= 0.14779E+01
rms(prec ) = 0.15067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
1.2719 1.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -77810.65850177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.66142808
PAW double counting = 65422.85479722 -65025.86929695
entropy T*S EENTRO = 0.12374844
eigenvalues EBANDS = -5535.48377243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96121295 eV
energy without entropy = -847.08496140 energy(sigma->0) = -847.00246243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2873268E+00 (-0.1782169E+00)
number of electron 560.0000379 magnetization
augmentation part 41.7585216 magnetization
Broyden mixing:
rms(total) = 0.59966E+00 rms(broyden)= 0.59956E+00
rms(prec ) = 0.62019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
1.0829 1.0829 2.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -77916.99813316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.74546811
PAW double counting = 75832.34146185 -75435.36396736
entropy T*S EENTRO = 0.04349151
eigenvalues EBANDS = -5432.85259151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67388611 eV
energy without entropy = -846.71737762 energy(sigma->0) = -846.68838328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.8856325E-01 (-0.7770023E-01)
number of electron 560.0000378 magnetization
augmentation part 41.7003760 magnetization
Broyden mixing:
rms(total) = 0.20777E+00 rms(broyden)= 0.20722E+00
rms(prec ) = 0.23410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
2.4518 1.1088 1.1088 0.6769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78039.63418104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.81800988
PAW double counting = 82458.12184015 -82061.66312586
entropy T*S EENTRO = 0.10252231
eigenvalues EBANDS = -5314.74077276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58532287 eV
energy without entropy = -846.68784518 energy(sigma->0) = -846.61949697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.2515805E-01 (-0.3037869E-01)
number of electron 560.0000379 magnetization
augmentation part 41.6744777 magnetization
Broyden mixing:
rms(total) = 0.14005E+00 rms(broyden)= 0.13937E+00
rms(prec ) = 0.15734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
2.5380 1.1388 1.1388 0.6200 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78069.29035314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64858019
PAW double counting = 82941.57884966 -82545.16160070
entropy T*S EENTRO = 0.09105522
eigenvalues EBANDS = -5285.83708049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56016481 eV
energy without entropy = -846.65122003 energy(sigma->0) = -846.59051655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.3511461E-01 (-0.1965441E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6604306 magnetization
Broyden mixing:
rms(total) = 0.12044E+00 rms(broyden)= 0.11992E+00
rms(prec ) = 0.14054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.5467 1.1469 1.1469 0.6076 0.6076 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78081.15730943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03698255
PAW double counting = 83053.59340383 -82657.16700983
entropy T*S EENTRO = 0.12251512
eigenvalues EBANDS = -5274.36401689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52505020 eV
energy without entropy = -846.64756532 energy(sigma->0) = -846.56588857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.1516862E-01 (-0.5750757E-02)
number of electron 560.0000378 magnetization
augmentation part 41.6586528 magnetization
Broyden mixing:
rms(total) = 0.85876E-01 rms(broyden)= 0.85433E-01
rms(prec ) = 0.10043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
2.5518 1.3256 0.8318 0.8318 1.0609 0.6947 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78086.79071436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09186438
PAW double counting = 82988.91830482 -82592.47246893
entropy T*S EENTRO = 0.13256837
eigenvalues EBANDS = -5268.79982031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50988158 eV
energy without entropy = -846.64244995 energy(sigma->0) = -846.55407103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.6752061E-02 (-0.1062165E-01)
number of electron 560.0000378 magnetization
augmentation part 41.6611876 magnetization
Broyden mixing:
rms(total) = 0.81242E-01 rms(broyden)= 0.80628E-01
rms(prec ) = 0.96369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
2.5597 1.7902 1.0040 1.0040 0.6650 0.6437 0.6437 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78096.99288281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19373483
PAW double counting = 82739.37674890 -82342.87220570
entropy T*S EENTRO = 0.13431795
eigenvalues EBANDS = -5258.75322714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50312952 eV
energy without entropy = -846.63744747 energy(sigma->0) = -846.54790217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.9824667E-02 (-0.4320666E-02)
number of electron 560.0000378 magnetization
augmentation part 41.6583383 magnetization
Broyden mixing:
rms(total) = 0.31589E-01 rms(broyden)= 0.31159E-01
rms(prec ) = 0.42785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.5396 2.0239 1.0281 1.0281 0.7123 0.7123 0.5981 0.5981 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78112.88443377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32554956
PAW double counting = 82508.41600770 -82111.86530349
entropy T*S EENTRO = 0.14124225
eigenvalues EBANDS = -5243.03675155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49330485 eV
energy without entropy = -846.63454710 energy(sigma->0) = -846.54038560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1562345E-02 (-0.1313985E-02)
number of electron 560.0000378 magnetization
augmentation part 41.6578833 magnetization
Broyden mixing:
rms(total) = 0.28477E-01 rms(broyden)= 0.28307E-01
rms(prec ) = 0.37468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
2.5204 2.3403 1.0737 1.0737 0.8852 0.7153 0.7153 0.5287 0.5287 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78122.82275973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38135350
PAW double counting = 82394.54592636 -81997.96725163
entropy T*S EENTRO = 0.14424102
eigenvalues EBANDS = -5233.18363648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49174250 eV
energy without entropy = -846.63598352 energy(sigma->0) = -846.53982284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.1499868E-02 (-0.8879552E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6588367 magnetization
Broyden mixing:
rms(total) = 0.19030E-01 rms(broyden)= 0.18921E-01
rms(prec ) = 0.27226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
2.7311 2.5561 1.1404 1.1404 0.8394 0.8394 0.6283 0.6283 0.6642 0.4667
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78134.39310249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43927637
PAW double counting = 82307.85999916 -81911.25188629
entropy T*S EENTRO = 0.14483522
eigenvalues EBANDS = -5221.69974905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49024264 eV
energy without entropy = -846.63507786 energy(sigma->0) = -846.53852104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.8776843E-03 (-0.5050344E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6597726 magnetization
Broyden mixing:
rms(total) = 0.22277E-01 rms(broyden)= 0.22145E-01
rms(prec ) = 0.27799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
2.7414 2.5834 1.1681 1.1681 1.0454 1.0454 0.6441 0.6441 0.5531 0.5531
0.2431 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78144.47629506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48957941
PAW double counting = 82268.80643712 -81872.17933137
entropy T*S EENTRO = 0.14481585
eigenvalues EBANDS = -5211.68671072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49112032 eV
energy without entropy = -846.63593617 energy(sigma->0) = -846.53939227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.1501577E-02 (-0.5100045E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6592288 magnetization
Broyden mixing:
rms(total) = 0.19903E-01 rms(broyden)= 0.19770E-01
rms(prec ) = 0.25297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
3.0315 2.5571 1.6395 1.0676 1.0001 1.0001 0.6149 0.6149 0.6870 0.6870
0.4340 0.2433 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78150.17178089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50679277
PAW double counting = 82287.64231293 -81891.01481915
entropy T*S EENTRO = 0.14715268
eigenvalues EBANDS = -5206.01266470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49262190 eV
energy without entropy = -846.63977458 energy(sigma->0) = -846.54167279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2718051E-02 (-0.1254675E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6592072 magnetization
Broyden mixing:
rms(total) = 0.99468E-02 rms(broyden)= 0.99192E-02
rms(prec ) = 0.12841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
3.5056 2.4989 2.1909 1.1211 1.1211 1.0362 1.0362 0.6293 0.6293 0.6091
0.6091 0.5100 0.2432 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78158.09487991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53555673
PAW double counting = 82314.06960122 -81917.43949637
entropy T*S EENTRO = 0.14693293
eigenvalues EBANDS = -5198.12343901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49533995 eV
energy without entropy = -846.64227288 energy(sigma->0) = -846.54431759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3871109E-02 (-0.1671352E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6583554 magnetization
Broyden mixing:
rms(total) = 0.77089E-02 rms(broyden)= 0.76426E-02
rms(prec ) = 0.97912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
4.1532 2.5958 2.3206 1.0729 1.0729 1.0197 1.0197 0.9378 0.6258 0.6258
0.6393 0.5444 0.5444 0.2432 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78165.64839146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56116745
PAW double counting = 82347.73769044 -81951.11044696
entropy T*S EENTRO = 0.14735005
eigenvalues EBANDS = -5190.59696503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49921106 eV
energy without entropy = -846.64656111 energy(sigma->0) = -846.54832774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1986145E-02 (-0.6963893E-04)
number of electron 560.0000378 magnetization
augmentation part 41.6576492 magnetization
Broyden mixing:
rms(total) = 0.54780E-02 rms(broyden)= 0.54381E-02
rms(prec ) = 0.64339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
4.8114 2.6344 2.1993 1.5485 1.0944 1.0944 0.9401 0.9401 0.6312 0.6312
0.7682 0.5649 0.5649 0.5214 0.2432 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78168.93281549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56567180
PAW double counting = 82355.47288334 -81958.84786652
entropy T*S EENTRO = 0.14812321
eigenvalues EBANDS = -5187.31757799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50119720 eV
energy without entropy = -846.64932041 energy(sigma->0) = -846.55057161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1242713E-02 (-0.1981528E-04)
number of electron 560.0000378 magnetization
augmentation part 41.6575075 magnetization
Broyden mixing:
rms(total) = 0.38515E-02 rms(broyden)= 0.38465E-02
rms(prec ) = 0.45769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
5.3902 2.6469 2.4226 1.5925 1.1332 1.1332 0.9494 0.9494 0.9873 0.6282
0.6282 0.7628 0.5448 0.5448 0.5034 0.2432 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78170.67771657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56656951
PAW double counting = 82353.01025527 -81956.38579830
entropy T*S EENTRO = 0.14797509
eigenvalues EBANDS = -5185.57410937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50243992 eV
energy without entropy = -846.65041501 energy(sigma->0) = -846.55176495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.8781585E-03 (-0.1533882E-04)
number of electron 560.0000378 magnetization
augmentation part 41.6578146 magnetization
Broyden mixing:
rms(total) = 0.21052E-02 rms(broyden)= 0.20784E-02
rms(prec ) = 0.27263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
6.2745 2.7603 2.4902 1.6430 1.6430 1.0880 1.0880 0.9921 0.9921 0.8516
0.6287 0.6287 0.6492 0.5503 0.5503 0.5085 0.2432 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78171.76142126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56439373
PAW double counting = 82359.89857642 -81963.27522776
entropy T*S EENTRO = 0.14784352
eigenvalues EBANDS = -5184.48786718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50331808 eV
energy without entropy = -846.65116160 energy(sigma->0) = -846.55259925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.5698491E-03 (-0.5183812E-05)
number of electron 560.0000378 magnetization
augmentation part 41.6578997 magnetization
Broyden mixing:
rms(total) = 0.16209E-02 rms(broyden)= 0.16183E-02
rms(prec ) = 0.19400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
7.0855 2.8536 2.5406 2.2119 1.4597 1.0204 1.0204 1.0870 1.0870 0.8560
0.8560 0.6284 0.6284 0.5526 0.5526 0.5255 0.5255 0.2432 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78172.35486745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56263958
PAW double counting = 82360.56900924 -81963.94681839
entropy T*S EENTRO = 0.14777251
eigenvalues EBANDS = -5183.89200786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50388792 eV
energy without entropy = -846.65166043 energy(sigma->0) = -846.55314543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2578299E-03 (-0.3342978E-05)
number of electron 560.0000378 magnetization
augmentation part 41.6578794 magnetization
Broyden mixing:
rms(total) = 0.10631E-02 rms(broyden)= 0.10522E-02
rms(prec ) = 0.12608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
7.2912 3.1621 2.5635 2.2367 1.4906 1.0312 1.0312 1.0837 1.0837 0.9124
0.9124 0.6284 0.6284 0.6595 0.6595 0.5427 0.5427 0.5068 0.2432 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78172.61369579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56263579
PAW double counting = 82359.03135926 -81962.40951819
entropy T*S EENTRO = 0.14764077
eigenvalues EBANDS = -5183.63295204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50414575 eV
energy without entropy = -846.65178653 energy(sigma->0) = -846.55335935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1185495E-03 (-0.1121377E-05)
number of electron 560.0000378 magnetization
augmentation part 41.6578455 magnetization
Broyden mixing:
rms(total) = 0.62676E-03 rms(broyden)= 0.62580E-03
rms(prec ) = 0.73412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
7.3534 3.3911 2.5552 2.2134 1.8270 1.1082 1.1082 1.0747 1.0747 1.0031
1.0031 0.6284 0.6284 0.7522 0.7522 0.2432 0.5479 0.5479 0.6114 0.5122
0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78172.70331878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56259632
PAW double counting = 82358.94130908 -81962.31956855
entropy T*S EENTRO = 0.14762544
eigenvalues EBANDS = -5183.54329227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50426430 eV
energy without entropy = -846.65188974 energy(sigma->0) = -846.55347278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6813373E-04 (-0.5122987E-06)
number of electron 560.0000378 magnetization
augmentation part 41.6578171 magnetization
Broyden mixing:
rms(total) = 0.24548E-03 rms(broyden)= 0.24274E-03
rms(prec ) = 0.30880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
7.8745 3.8589 2.5899 2.2911 2.2911 1.0495 1.0495 1.1014 1.1014 1.1713
0.9548 0.9548 0.9641 0.6284 0.6284 0.2432 0.7513 0.5475 0.5475 0.6213
0.5106 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78172.71033884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56270442
PAW double counting = 82358.24370216 -81961.62171930
entropy T*S EENTRO = 0.14759153
eigenvalues EBANDS = -5183.53665685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50433244 eV
energy without entropy = -846.65192397 energy(sigma->0) = -846.55352961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3617797E-04 (-0.3416973E-06)
number of electron 560.0000378 magnetization
augmentation part 41.6578020 magnetization
Broyden mixing:
rms(total) = 0.27977E-03 rms(broyden)= 0.27860E-03
rms(prec ) = 0.32038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
7.8894 4.1463 2.6149 2.6149 2.1695 1.4860 1.1451 1.1451 1.0603 1.0603
1.0605 1.0605 0.6284 0.6284 0.8499 0.8499 0.2432 0.6585 0.6585 0.5476
0.5476 0.5101 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78172.72986203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56302186
PAW double counting = 82357.76948656 -81961.14723386
entropy T*S EENTRO = 0.14757519
eigenvalues EBANDS = -5183.51774078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50436862 eV
energy without entropy = -846.65194380 energy(sigma->0) = -846.55356034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.7325878E-05 (-0.1654684E-06)
number of electron 560.0000378 magnetization
augmentation part 41.6578020 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.69321346
-Hartree energ DENC = -78172.71739811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56313257
PAW double counting = 82357.58038943 -81960.95809954
entropy T*S EENTRO = 0.14754034
eigenvalues EBANDS = -5183.53032509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50437594 eV
energy without entropy = -846.65191629 energy(sigma->0) = -846.55355606
--------------------------------------------------------------------------------------------------------
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 -90.0775 2 -90.0941 3 -90.1346 4 -89.9086 5 -89.9604
6 -90.0912 7 -90.3012 8 -90.0303 9 -90.0507 10 -89.6777
11 -89.9082 12 -90.2101 13 -90.0891 14 -90.0341 15 -90.1999
16 -90.0552 17 -90.9344 18 -89.9129 19 -90.1640 20 -90.0605
21 -90.2369 22 -89.9974 23 -89.9840 24 -90.5559 25 -89.9137
26 -90.3181 27 -90.0716 28 -91.0303 29 -90.6603 30 -90.4152
31 -90.1492 32 -75.4626 33 -76.0739 34 -75.9698 35 -76.0070
36 -76.4600 37 -75.9236 38 -75.9658 39 -75.6636 40 -75.9724
41 -76.1089 42 -75.9944 43 -75.7305 44 -75.9539 45 -76.2502
46 -75.9287 47 -76.4838 48 -75.4454 49 -75.9219 50 -75.9253
51 -75.8780 52 -76.4470 53 -76.0390 54 -75.9820 55 -76.0933
56 -75.9802 57 -76.0771 58 -75.9906 59 -76.1318 60 -75.9259
61 -75.8963 62 -76.3513 63 -75.4517 64 -76.2390 65 -75.9325
66 -76.6906 67 -76.4936 68 -76.1813 69 -75.9353 70 -76.3884
71 -75.9931 72 -76.1744 73 -75.9868 74 -76.3227 75 -75.9957
76 -76.4947 77 -76.0451 78 -76.1758 79 -75.4502 80 -75.8632
81 -75.9146 82 -76.3651 83 -76.4986 84 -75.9716 85 -75.9629
86 -76.7132 87 -76.0029 88 -76.3176 89 -75.9993 90 -76.2173
91 -75.9347 92 -75.9731 93 -75.9468 94 -75.8596 95 -76.1836
96 -76.1577 97 -76.1270 98 -76.1291 99 -75.7064 100 -75.7058
101 -76.1142 102 -38.9438 103 -40.6928 104 -38.9570 105 -40.6718
106 -38.9265 107 -40.7208 108 -38.9453 109 -40.7268 110 -40.1553
111 -40.2342 112 -40.3700 113 -39.9646 114 -39.7287 115 -39.9618
116 -40.0977 117 -40.2917
E-fermi : -2.2917 XC(G=0): -6.1324 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1832 2.00000
2 -21.6659 2.00000
3 -21.5957 2.00000
4 -21.5060 2.00000
5 -21.4763 2.00000
6 -21.3687 2.00000
7 -21.3519 2.00000
8 -21.3342 2.00000
9 -21.3046 2.00000
10 -21.2572 2.00000
11 -21.2505 2.00000
12 -21.2349 2.00000
13 -21.1577 2.00000
14 -21.0992 2.00000
15 -21.0098 2.00000
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19 -20.7981 2.00000
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24 -20.6734 2.00000
25 -20.5727 2.00000
26 -20.4951 2.00000
27 -20.4313 2.00000
28 -20.3908 2.00000
29 -20.3258 2.00000
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31 -20.2967 2.00000
32 -20.2612 2.00000
33 -20.2323 2.00000
34 -20.1675 2.00000
35 -20.1367 2.00000
36 -20.1041 2.00000
37 -20.0794 2.00000
38 -20.0638 2.00000
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45 -19.8467 2.00000
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52 -19.7057 2.00000
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55 -19.6531 2.00000
56 -19.6500 2.00000
57 -19.6402 2.00000
58 -19.6310 2.00000
59 -19.6237 2.00000
60 -19.6227 2.00000
61 -19.6110 2.00000
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63 -19.6005 2.00000
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67 -19.5461 2.00000
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79 -10.6071 2.00000
80 -10.4692 2.00000
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83 -9.9397 2.00000
84 -9.8841 2.00000
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93 -9.0008 2.00000
94 -8.8879 2.00000
95 -8.8507 2.00000
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98 -8.7108 2.00000
99 -8.5998 2.00000
100 -8.5564 2.00000
101 -8.5335 2.00000
102 -8.4907 2.00000
103 -8.4166 2.00000
104 -8.3578 2.00000
105 -8.2715 2.00000
106 -8.2289 2.00000
107 -8.1841 2.00000
108 -8.1081 2.00000
109 -8.0130 2.00000
110 -8.0063 2.00000
111 -7.9864 2.00000
112 -7.9761 2.00000
113 -7.8825 2.00000
114 -7.8671 2.00000
115 -7.8589 2.00000
116 -7.8155 2.00000
117 -7.8017 2.00000
118 -7.7862 2.00000
119 -7.7285 2.00000
120 -7.7023 2.00000
121 -7.6758 2.00000
122 -7.6321 2.00000
123 -7.6271 2.00000
124 -7.5866 2.00000
125 -7.5365 2.00000
126 -7.5138 2.00000
127 -7.5018 2.00000
128 -7.4751 2.00000
129 -7.4591 2.00000
130 -7.4331 2.00000
131 -7.3838 2.00000
132 -7.3765 2.00000
133 -7.3258 2.00000
134 -7.3154 2.00000
135 -7.3102 2.00000
136 -7.2230 2.00000
137 -7.1752 2.00000
138 -7.1596 2.00000
139 -6.9459 2.00000
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142 -6.3334 2.00000
143 -6.0445 2.00000
144 -5.7844 2.00000
145 -5.7284 2.00000
146 -5.6507 2.00000
147 -5.6361 2.00000
148 -5.5530 2.00000
149 -5.4801 2.00000
150 -5.4509 2.00000
151 -5.4033 2.00000
152 -5.3882 2.00000
153 -5.3681 2.00000
154 -5.3345 2.00000
155 -5.3183 2.00000
156 -5.2755 2.00000
157 -5.2544 2.00000
158 -5.2500 2.00000
159 -5.2276 2.00000
160 -5.2011 2.00000
161 -5.1743 2.00000
162 -5.1448 2.00000
163 -5.1261 2.00000
164 -5.1077 2.00000
165 -5.0926 2.00000
166 -5.0751 2.00000
167 -5.0271 2.00000
168 -4.9778 2.00000
169 -4.9437 2.00000
170 -4.9185 2.00000
171 -4.8893 2.00000
172 -4.8708 2.00000
173 -4.8680 2.00000
174 -4.8275 2.00000
175 -4.8088 2.00000
176 -4.7925 2.00000
177 -4.7656 2.00000
178 -4.7380 2.00000
179 -4.6933 2.00000
180 -4.6811 2.00000
181 -4.6518 2.00000
182 -4.6298 2.00000
183 -4.6232 2.00000
184 -4.6081 2.00000
185 -4.5660 2.00000
186 -4.5455 2.00000
187 -4.5325 2.00000
188 -4.5210 2.00000
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190 -4.4984 2.00000
191 -4.4871 2.00000
192 -4.4298 2.00000
193 -4.4174 2.00000
194 -4.3930 2.00000
195 -4.3848 2.00000
196 -4.3713 2.00000
197 -4.3289 2.00000
198 -4.3214 2.00000
199 -4.3126 2.00000
200 -4.2589 2.00000
201 -4.2300 2.00000
202 -4.1866 2.00000
203 -4.1647 2.00000
204 -4.1414 2.00000
205 -4.1277 2.00000
206 -4.1097 2.00000
207 -4.0938 2.00000
208 -4.0622 2.00000
209 -4.0460 2.00000
210 -4.0243 2.00000
211 -4.0148 2.00000
212 -4.0040 2.00000
213 -3.9576 2.00000
214 -3.8985 2.00000
215 -3.8711 2.00000
216 -3.8470 2.00000
217 -3.8358 2.00000
218 -3.7950 2.00000
219 -3.7655 2.00000
220 -3.7553 2.00000
221 -3.7448 2.00000
222 -3.7220 2.00000
223 -3.7021 2.00000
224 -3.6809 2.00000
225 -3.6454 2.00000
226 -3.6081 2.00000
227 -3.5950 2.00000
228 -3.5773 2.00000
229 -3.5697 2.00000
230 -3.5512 2.00000
231 -3.5404 2.00000
232 -3.5321 2.00000
233 -3.5148 2.00000
234 -3.4866 2.00000
235 -3.4594 2.00000
236 -3.4080 2.00000
237 -3.4035 2.00000
238 -3.3895 2.00000
239 -3.3625 2.00000
240 -3.3523 2.00000
241 -3.3457 2.00000
242 -3.2994 2.00000
243 -3.2823 2.00000
244 -3.2655 2.00000
245 -3.2329 2.00000
246 -3.2164 2.00000
247 -3.1790 2.00000
248 -3.1508 2.00000
249 -3.1434 2.00000
250 -3.1359 2.00000
251 -3.1067 2.00000
252 -3.1059 2.00000
253 -3.0671 2.00000
254 -3.0449 2.00000
255 -3.0148 2.00000
256 -2.9910 2.00001
257 -2.9826 2.00001
258 -2.9479 2.00004
259 -2.9438 2.00004
260 -2.9266 2.00007
261 -2.9198 2.00008
262 -2.8854 2.00022
263 -2.8679 2.00036
264 -2.8504 2.00057
265 -2.8352 2.00083
266 -2.8052 2.00171
267 -2.7469 2.00594
268 -2.7341 2.00760
269 -2.6770 2.02013
270 -2.6555 2.02743
271 -2.6425 2.03256
272 -2.5887 2.05664
273 -2.5372 2.07091
274 -2.5250 2.06978
275 -2.4868 2.04474
276 -2.4799 2.03569
277 -2.4439 1.95865
278 -2.4169 1.86229
279 -2.3922 1.74258
280 -2.3825 1.68725
281 2.6994 -0.00000
282 3.1144 0.00000
283 3.6281 0.00000
284 4.0118 0.00000
285 4.3674 0.00000
286 4.3824 0.00000
287 4.4588 0.00000
288 4.5628 0.00000
289 4.6656 0.00000
290 4.8486 0.00000
291 4.9940 0.00000
292 5.0067 0.00000
293 5.0985 0.00000
294 5.2382 0.00000
295 5.2981 0.00000
296 5.3475 0.00000
297 5.4060 0.00000
298 5.4561 0.00000
299 5.5007 0.00000
300 5.5636 0.00000
301 5.5715 0.00000
302 5.7182 0.00000
303 5.7766 0.00000
304 5.8232 0.00000
305 5.8778 0.00000
306 5.9571 0.00000
307 6.0134 0.00000
308 6.1275 0.00000
309 6.1566 0.00000
310 6.2180 0.00000
311 6.2398 0.00000
312 6.2857 0.00000
313 6.3232 0.00000
314 6.3624 0.00000
315 6.4283 0.00000
316 6.4434 0.00000
317 6.4740 0.00000
318 6.5007 0.00000
319 6.5459 0.00000
320 6.5784 0.00000
321 6.6119 0.00000
322 6.6288 0.00000
323 6.6384 0.00000
324 6.7029 0.00000
325 6.7353 0.00000
326 6.7860 0.00000
327 6.8016 0.00000
328 6.8340 0.00000
329 6.8642 0.00000
330 6.8943 0.00000
331 6.9286 0.00000
332 6.9491 0.00000
333 6.9696 0.00000
334 7.0021 0.00000
335 7.0335 0.00000
336 7.0815 0.00000
337 7.1138 0.00000
338 7.1321 0.00000
339 7.1664 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1650 2.00000
2 -21.6927 2.00000
3 -21.5684 2.00000
4 -21.5123 2.00000
5 -21.4437 2.00000
6 -21.4229 2.00000
7 -21.3928 2.00000
8 -21.3292 2.00000
9 -21.2549 2.00000
10 -21.2461 2.00000
11 -21.2204 2.00000
12 -21.1750 2.00000
13 -21.1375 2.00000
14 -21.1222 2.00000
15 -21.1049 2.00000
16 -21.0654 2.00000
17 -21.0227 2.00000
18 -20.9697 2.00000
19 -20.7732 2.00000
20 -20.7594 2.00000
21 -20.7260 2.00000
22 -20.7003 2.00000
23 -20.6508 2.00000
24 -20.6082 2.00000
25 -20.4797 2.00000
26 -20.4631 2.00000
27 -20.4323 2.00000
28 -20.4103 2.00000
29 -20.4032 2.00000
30 -20.3576 2.00000
31 -20.2506 2.00000
32 -20.2235 2.00000
33 -20.1619 2.00000
34 -20.1604 2.00000
35 -20.1406 2.00000
36 -20.1385 2.00000
37 -20.1178 2.00000
38 -20.0457 2.00000
39 -20.0063 2.00000
40 -19.9932 2.00000
41 -19.9439 2.00000
42 -19.9274 2.00000
43 -19.8954 2.00000
44 -19.8700 2.00000
45 -19.8455 2.00000
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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 57547.44480 57729.86030-69122.80088 12.47735 297.73102 -225.83054
Hartree 67694.16275 67452.84805-56974.25239 30.14695 288.70848 -106.78914
E(xc) -2610.95620 -2608.82263 -2610.64172 0.90538 -0.07660 -0.46985
Local ************************118203.10531 -18.43281 -588.05351 291.66932
n-local -802.76314 -794.31103 -778.17504 -9.41373 -1.30867 -2.60151
augment 337.30059 330.52303 328.88613 -0.43328 0.28539 2.75540
Kinetic 10563.98928 10455.63585 10426.34514 -9.04865 3.24431 41.12535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2554330 -26.1235949 -43.9362589 6.2012075 0.5304256 -0.1409701
in kB -11.7078397 -18.8153007 -31.6447230 4.4663678 0.3820346 -0.1015325
external PRESSURE = -20.7226211 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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-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.207E-03 0.124E-03 0.105E-02
-.770E+02 -.457E+02 0.116E+03 0.951E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 -.331E-03 -.561E-04 -.117E-02
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.364E-03 -.283E-03 -.802E-03
-.651E+02 -.106E+03 -.482E+03 0.734E+02 0.130E+03 0.477E+03 -.826E+01 -.243E+02 0.530E+01 -.759E-03 -.307E-03 0.299E-03
-.951E-01 0.700E+02 0.697E+03 0.515E+00 -.868E+02 -.700E+03 -.322E+00 0.168E+02 0.341E+01 0.407E-03 -.503E-04 -.465E-05
0.686E+01 0.603E+02 -.124E+03 -.110E+02 -.759E+02 0.110E+03 0.533E+01 0.154E+02 0.123E+02 -.104E-02 -.255E-03 -.533E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.563E-03 -.333E-03 0.295E-03
-.207E+01 -.146E+03 -.321E+03 -.498E+01 0.167E+03 0.335E+03 0.710E+01 -.211E+02 -.140E+02 0.141E-03 0.720E-04 -.782E-03
-.306E+02 0.588E+02 0.148E+03 0.358E+02 -.740E+02 -.136E+03 -.528E+01 0.152E+02 -.119E+02 -.850E-03 -.972E-05 -.699E-03
0.240E+02 0.221E+03 -.889E+03 -.307E+02 -.246E+03 0.903E+03 0.661E+01 0.248E+02 -.140E+02 0.375E-03 -.476E-04 0.578E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 0.355E-05 0.938E-04 -.114E-02
0.808E+02 0.118E+03 -.991E+03 -.934E+02 -.120E+03 0.102E+04 0.126E+02 0.275E+01 -.287E+02 0.385E-03 0.160E-04 0.121E-02
0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.535E-03 -.408E-03 0.166E-02
0.452E+02 -.571E+02 -.112E+03 -.564E+02 0.694E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.177E-03 0.161E-03 -.122E-02
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.407E-03 -.774E-04 -.232E-03
0.850E+01 0.418E+01 -.492E+03 -.922E+01 -.187E+02 0.481E+03 0.678E+00 0.145E+02 0.107E+02 -.488E-03 0.237E-03 -.105E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.254E-03 0.166E-03 0.821E-03
-.601E+02 -.361E+02 0.815E+02 0.752E+02 0.482E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.381E-03 0.186E-03 -.970E-03
-.508E+02 0.348E+02 0.360E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.314E-03 0.127E-03 -.618E-03
-.110E+03 0.610E+02 -.642E+03 0.129E+03 -.688E+02 0.650E+03 -.191E+02 0.774E+01 -.746E+01 -.556E-03 0.152E-03 0.634E-04
0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.530E-03 0.181E-03 -.145E-03
0.466E+02 0.645E+02 -.178E+03 -.603E+02 -.778E+02 0.162E+03 0.129E+02 0.135E+02 0.176E+02 -.746E-03 0.247E-03 -.609E-03
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.417E+01 -.335E-03 0.199E-03 0.327E-03
0.284E+02 0.177E+02 -.389E+03 -.385E+02 -.112E+02 0.401E+03 0.102E+02 -.656E+01 -.122E+02 0.150E-04 0.105E-03 -.624E-03
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.820E-03 -.536E-04 -.694E-03
0.851E+02 -.111E+03 -.646E+03 -.103E+03 0.110E+03 0.626E+03 0.184E+02 0.108E+01 0.204E+02 0.546E-03 -.254E-03 0.808E-03
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.159E-03 0.123E-03 -.923E-03
0.291E+02 -.118E+03 -.865E+03 -.340E+01 0.942E+02 0.866E+03 -.255E+02 0.232E+02 -.185E+01 0.990E-04 -.103E-03 0.126E-02
0.862E+02 0.962E+02 -.918E+03 -.932E+02 -.101E+03 0.932E+03 0.672E+01 0.448E+01 -.142E+02 0.520E-03 -.201E-03 0.153E-02
0.171E+02 -.238E+02 -.510E+03 -.379E+02 0.503E+02 0.503E+03 0.208E+02 -.265E+02 0.646E+01 0.107E-02 -.377E-03 0.112E-03
-.756E+02 -.168E+03 -.945E+03 0.103E+03 0.162E+03 0.972E+03 -.276E+02 0.638E+01 -.262E+02 -.289E-03 0.137E-03 0.566E-03
-.120E+03 0.660E+01 -.921E+03 0.143E+03 0.241E+02 0.931E+03 -.230E+02 -.307E+02 -.107E+02 -.593E-03 -.405E-03 0.164E-02
0.757E+02 -.145E+03 -.682E+03 -.873E+02 0.167E+03 0.655E+03 0.114E+02 -.225E+02 0.265E+02 -.459E-03 0.212E-03 0.637E-03
-.113E+03 0.107E+03 -.924E+03 0.109E+03 -.143E+03 0.934E+03 0.404E+01 0.364E+02 -.947E+01 0.186E-03 -.420E-03 0.986E-03
0.144E+03 -.139E+03 -.850E+03 -.172E+03 0.162E+03 0.836E+03 0.280E+02 -.229E+02 0.152E+02 0.279E-03 -.832E-03 0.108E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.428E-04 -.681E-04 0.333E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.183E-04 -.529E-04 0.686E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.189E-03 0.173E-03 0.141E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.278E-04 0.853E-04 0.829E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.892E-04 -.226E-04 0.110E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.386E-05 -.542E-04 0.139E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.152E-03 -.219E-03 0.210E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.104E-04 0.743E-04 0.910E-04
-.268E+02 0.390E+02 -.276E+02 0.320E+02 -.423E+02 0.229E+02 -.522E+01 0.329E+01 0.471E+01 0.185E-03 -.868E-04 -.116E-03
0.450E+02 0.543E+02 -.943E+02 -.508E+02 -.590E+02 0.908E+02 0.576E+01 0.464E+01 0.343E+01 -.131E-03 0.220E-04 0.601E-04
0.486E+02 -.742E+02 -.146E+03 -.536E+02 0.807E+02 0.145E+03 0.498E+01 -.655E+01 0.552E+00 0.174E-04 0.136E-04 0.907E-04
-.257E+02 0.741E+02 -.159E+03 0.278E+02 -.818E+02 0.160E+03 -.216E+01 0.777E+01 -.254E+00 -.843E-04 0.114E-05 0.262E-03
0.246E+02 -.514E+01 -.192E+03 -.291E+02 0.264E+01 0.198E+03 0.446E+01 0.253E+01 -.622E+01 -.164E-03 -.719E-04 0.272E-03
-.768E+02 -.505E+02 -.164E+03 0.827E+02 0.555E+02 0.166E+03 -.611E+01 -.513E+01 -.142E+01 -.865E-04 -.191E-03 0.125E-03
-.334E+01 -.121E+01 -.191E+03 0.474E+01 0.351E+00 0.197E+03 -.160E+01 0.977E+00 -.720E+01 0.629E-04 -.137E-03 0.136E-03
0.340E+02 -.814E+02 -.201E+03 -.363E+02 0.876E+02 0.208E+03 0.210E+01 -.588E+01 -.620E+01 0.595E-05 0.744E-04 0.301E-03
-----------------------------------------------------------------------------------------------
-.894E+02 -.868E+02 0.445E+02 0.888E-12 -.483E-12 -.136E-11 0.894E+02 0.868E+02 -.445E+02 0.207E-02 -.380E-02 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031669 0.035522 0.025880
3.58065 1.22216 7.20237 -0.058983 -0.052650 0.030804
2.96467 0.87117 14.27709 0.053902 0.009406 0.021459
0.91763 3.88766 3.51309 -0.026957 -0.005505 0.098725
0.84938 3.73618 10.84339 -0.148316 0.283060 -0.582132
3.36384 3.62790 5.36278 0.018878 0.005775 0.076709
3.32144 3.42458 12.59267 0.016556 -0.015714 0.058225
1.19462 6.16473 8.95528 -0.036176 -0.132680 0.107688
3.63807 6.09720 7.19090 0.023992 0.018525 0.108636
3.10254 5.83725 14.40469 0.085477 -0.088568 0.253295
1.04515 8.74535 3.44062 0.019151 -0.003712 0.105950
0.79931 8.55019 10.86674 0.262705 -0.070179 -0.050115
3.44327 8.50887 5.35962 -0.005736 -0.041663 0.108245
3.30872 8.19145 12.62239 -0.052097 0.159936 -0.081701
6.02722 1.70194 9.06670 0.054030 -0.089283 -0.218123
8.41137 0.97806 7.22696 0.069024 0.004373 0.013103
7.91876 1.18969 14.44582 -0.086506 -0.034107 0.030519
5.75312 3.60997 3.48643 0.010787 0.017827 0.099949
5.78579 4.15253 10.80634 -0.196469 0.865835 -0.332939
8.19149 3.40094 5.38287 0.024586 0.004317 0.094285
8.10351 3.44715 12.56186 -0.061402 0.018177 -0.039551
6.09912 6.62892 9.02959 -0.062076 -0.054026 0.123149
8.47371 5.90592 7.15372 -0.006847 0.034405 0.086269
7.94472 6.40115 15.29785 -0.239772 0.021358 0.062009
5.82431 8.48726 3.46446 -0.003938 0.017720 0.099672
5.68854 9.02657 10.85883 0.376910 -0.650034 0.545631
8.28989 8.29991 5.31138 0.007268 -0.007532 0.136083
8.13389 8.34686 12.77136 -0.042633 0.000545 0.031711
9.39641 3.78871 15.24046 0.018195 -0.008991 -0.025419
5.31077 2.11177 15.31028 -0.006119 0.199764 0.104639
6.06023 4.73250 16.90876 0.802923 -0.478725 -0.331628
0.63546 0.18203 2.42785 -0.012710 -0.006971 -0.035580
0.73207 0.31376 10.27931 -0.125299 0.007762 -0.082627
2.87554 2.37976 6.29488 -0.006495 0.044420 -0.024924
2.99721 1.83893 12.95264 0.006640 0.114806 0.016655
1.44258 2.65182 2.52740 0.007906 0.003835 -0.046954
1.45982 2.72874 9.72879 -0.028220 -0.074817 -0.032176
4.01271 4.80434 6.28263 0.007148 -0.110715 -0.061217
3.44835 4.31488 13.96373 0.008745 -0.033954 -0.029864
4.47080 3.04400 4.31939 0.060813 -0.023332 -0.056412
4.30768 3.68722 11.26732 -0.540535 -0.649087 1.437692
2.10813 4.27747 4.56105 -0.072990 0.018912 -0.060423
1.86609 3.95520 12.05795 0.005981 0.002968 0.029692
2.54297 0.71836 8.35384 0.042064 -0.001049 -0.028201
1.46964 0.73683 14.91967 0.043335 0.031518 0.017331
0.07447 1.44374 7.88135 -0.021727 0.026076 -0.042416
8.72917 2.25610 15.40533 0.008628 0.043755 0.030705
0.43282 5.10407 2.57692 0.004385 -0.000464 -0.023706
0.62879 5.16990 10.11027 -0.208974 0.091236 -0.298236
2.94232 7.26556 6.29074 -0.023549 0.084065 -0.069935
3.64768 6.70277 13.13218 0.065664 0.086790 -0.108636
1.55355 7.46494 2.50534 0.001658 -0.015549 -0.038815
1.34154 7.61766 9.66182 -0.033760 0.076381 0.045400
4.04763 9.70253 6.29233 0.017267 -0.065232 -0.047506
3.62310 9.18872 13.87208 -0.015686 -0.003063 -0.019213
4.58206 7.92083 4.35471 0.066868 0.006341 -0.048357
4.22387 8.51366 11.33720 0.379318 0.224954 -0.438552
2.21342 9.14452 4.50882 -0.072442 0.019995 -0.061227
1.76094 8.45847 12.17872 0.048116 -0.032571 0.029711
2.63791 5.65983 8.40368 0.022257 0.018952 -0.053371
0.21787 6.29261 7.66720 0.003319 0.042143 -0.053180
9.10912 5.32085 15.86119 -0.121152 0.002927 0.001805
5.37499 9.65934 2.45523 0.032750 -0.019442 -0.033163
5.54627 0.81586 10.35004 0.081501 -0.050784 0.240190
7.90330 1.93310 6.01566 -0.023786 0.066624 -0.034201
7.61174 1.95023 13.02072 -0.006354 0.021966 -0.002005
6.27660 2.34148 2.54339 -0.002466 -0.010685 -0.040406
6.35765 3.19769 9.61702 0.054458 -0.048577 0.189371
8.50401 4.36893 6.64983 -0.003254 -0.109745 -0.089132
8.90883 4.19344 13.73477 0.011635 0.018062 0.080556
9.43985 3.24281 4.36181 0.098444 -0.018012 -0.079488
9.16057 3.21527 11.41894 1.172574 -0.278428 -1.794441
6.91752 3.98328 4.56456 -0.074621 0.020911 -0.058132
6.81738 4.26098 12.05819 0.048174 -0.017688 0.050334
7.33201 0.98390 8.43668 -0.099437 0.030779 0.061292
6.50890 0.93272 15.26395 -0.039511 0.170373 0.042669
4.89063 1.84584 7.92346 0.036310 0.015985 0.047890
3.84781 1.43641 15.54142 0.035221 0.022436 0.000851
5.33828 4.79881 2.48351 0.016776 0.010875 -0.054053
5.66636 5.67604 10.26968 -0.181156 0.024714 -0.313346
7.98832 6.81285 5.89714 -0.019372 0.073820 -0.068615
8.02860 7.00837 13.74595 -0.041396 -0.059820 0.102568
6.31671 7.20436 2.52549 0.008644 -0.002465 -0.035535
6.25662 8.12866 9.63391 -0.011581 0.109647 -0.061776
8.60621 9.23844 6.60336 0.005155 -0.079973 -0.066792
8.62784 9.53641 13.90194 -0.007057 0.006345 0.002841
9.53717 8.16664 4.29089 0.096947 -0.004213 -0.077477
9.06503 8.10797 11.39279 -0.809398 0.200816 1.799390
7.01990 8.89665 4.49628 -0.084267 0.052577 -0.081334
6.69675 8.85615 12.17023 0.009111 0.003188 0.021361
7.50172 6.09504 8.43550 0.004107 -0.018408 -0.030253
6.54825 5.55862 15.55332 0.135438 0.256923 0.090212
5.00684 6.67406 7.83667 -0.033880 0.013388 -0.084185
3.88290 6.04134 15.83229 0.128668 -0.570947 -0.853900
5.50269 3.27259 16.42280 -0.339030 -0.222905 -0.218362
5.30801 2.70346 13.76883 0.008136 -0.017182 0.030400
8.10389 7.62450 16.38582 -0.012962 -0.019358 -0.039256
1.17908 3.55554 15.74057 -0.010411 -0.035644 -0.013963
1.55915 6.34002 14.56500 -0.173762 0.040964 0.010010
7.37314 4.21977 17.78573 0.478503 0.242125 0.208627
5.13719 5.57764 17.96210 -0.046141 0.031149 1.456259
0.94317 1.12583 2.52410 -0.000921 -0.006759 0.007087
1.88421 2.93589 1.71068 0.006521 -0.012150 0.022679
0.87289 5.99837 2.57787 -0.001018 -0.009919 0.012705
1.98471 7.71363 1.67129 0.000876 -0.009098 0.037243
5.71013 0.85173 2.54231 0.001027 -0.016228 -0.010664
6.65283 2.60701 1.68821 0.002082 -0.006555 0.028276
5.71277 5.72099 2.54868 0.005385 -0.008363 0.010268
6.70632 7.45709 1.67235 0.008093 -0.011393 0.033959
5.98309 2.27243 13.19605 -0.042864 0.013592 0.054513
0.79277 0.18081 14.48692 -0.045848 -0.032826 -0.027441
7.50446 8.38572 16.29322 0.038084 -0.040456 0.002810
1.42059 2.60389 15.75734 -0.007770 0.046176 -0.004915
1.03844 6.01694 15.32797 -0.024873 0.029605 -0.009246
8.09228 4.86229 17.94813 -0.264868 -0.176180 -0.058741
5.37859 5.42474 18.92214 -0.205988 0.114485 -1.353565
3.63155 6.69293 16.48588 -0.205890 0.382473 0.341532
-----------------------------------------------------------------------------------
total drift: -0.015221 -0.014311 0.008965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5043759413 eV
energy without entropy= -846.6519162856 energy(sigma->0) = -846.55355606
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.606 0.924 0.467 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.988 0.503 2.121
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.526 2.151
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.133
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.925 0.450 1.991
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.891 0.432 1.922
29 0.622 0.947 0.465 2.033
30 0.623 0.964 0.485 2.072
31 0.620 0.950 0.472 2.042
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.993 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.003 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.243 2.948 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.948 0.007 4.196
77 1.231 3.006 0.005 4.241
78 1.242 2.971 0.007 4.221
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.960 0.006 4.206
93 1.230 3.008 0.005 4.243
94 1.239 2.979 0.010 4.228
95 1.228 2.998 0.004 4.230
96 1.247 2.975 0.011 4.233
97 1.243 2.952 0.011 4.206
98 1.247 2.954 0.011 4.212
99 1.245 2.962 0.010 4.217
100 1.245 2.949 0.010 4.205
101 1.247 2.938 0.010 4.195
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.152 0.006 0.000 0.158
116 0.145 0.005 0.000 0.150
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.24 16.08 363.44
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1091.752
User time (sec): 885.646
System time (sec): 206.106
Elapsed time (sec): 1092.667
Maximum memory used (kb): 945004.
Average memory used (kb): N/A
Minor page faults: 331222
Major page faults: 0
Voluntary context switches: 25999