./iterations/neb0_image09_iter50_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 12:52:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.599 0.614- 94 1.62 39 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.63 101 1.64 92 1.66 100 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 0.307 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 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 0.373 0.689 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.868 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 0.932 0.545 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 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 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 1.58 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 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 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 0.884 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.674- 117 0.97 10 1.62
95 0.561 0.338 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.525 0.570 0.766- 116 0.96 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 0.613 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.767- 100 0.97
116 0.551 0.558 0.805- 101 0.96
117 0.372 0.682 0.703- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304065180 0.089897420 0.609588540
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340789610 0.351411960 0.537250400
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316788570 0.598808340 0.614115650
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339235090 0.841766960 0.538574760
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811603030 0.122926460 0.617036910
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831561460 0.354031750 0.536221400
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814351650 0.658061920 0.653489250
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834177140 0.856566500 0.545370570
0.963998390 0.389126440 0.650492380
0.543411100 0.218859470 0.653396940
0.624583320 0.484127820 0.722164480
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306833430 0.189475170 0.553083230
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353382490 0.442867630 0.595456720
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191355940 0.406143470 0.514643600
0.260968990 0.073721060 0.356579720
0.150588120 0.075519170 0.636889430
0.007642540 0.148162020 0.336411780
0.895680400 0.232028850 0.657877370
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373136270 0.688503420 0.559947790
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372104620 0.944105290 0.591847840
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180275930 0.868152540 0.519918020
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932052880 0.545181130 0.677423690
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780723500 0.200609130 0.556017140
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914405700 0.430425760 0.586251500
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699619210 0.437417870 0.514750450
0.752439570 0.100971920 0.360115750
0.667295970 0.099716290 0.652317470
0.501895550 0.189427200 0.338209490
0.394199700 0.147964600 0.663484020
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822453260 0.719303090 0.587106690
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883719520 0.978848450 0.593842090
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686952500 0.908848090 0.519515570
0.769855280 0.625497020 0.360065400
0.671800470 0.573212850 0.665254240
0.513820880 0.684917630 0.334504850
0.399048150 0.618512920 0.673500120
0.560944490 0.337847220 0.700633930
0.543873930 0.278098840 0.587457340
0.832925030 0.783597030 0.699567290
0.120829590 0.365717200 0.671744030
0.157793860 0.650546580 0.621527970
0.758578560 0.434583680 0.760818510
0.524756250 0.570063260 0.765974900
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
0.613331070 0.232892640 0.563481610
0.081227110 0.018247900 0.618331980
0.770591190 0.860916320 0.695825680
0.145945050 0.268273920 0.672685650
0.105832570 0.618319470 0.654656540
0.829380540 0.503243090 0.766685100
0.551407140 0.558041980 0.805159030
0.371664400 0.681961790 0.703204910
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
0.30406518 0.08989742 0.60958854
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34078961 0.35141196 0.53725040
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31678857 0.59880834 0.61411565
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33923509 0.84176696 0.53857476
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81160303 0.12292646 0.61703691
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83156146 0.35403175 0.53622140
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81435165 0.65806192 0.65348925
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83417714 0.85656650 0.54537057
0.96399839 0.38912644 0.65049238
0.54341110 0.21885947 0.65339694
0.62458332 0.48412782 0.72216448
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30683343 0.18947517 0.55308323
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35338249 0.44286763 0.59545672
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19135594 0.40614347 0.51464360
0.26096899 0.07372106 0.35657972
0.15058812 0.07551917 0.63688943
0.00764254 0.14816202 0.33641178
0.89568040 0.23202885 0.65787737
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37313627 0.68850342 0.55994779
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37210462 0.94410529 0.59184784
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18027593 0.86815254 0.51991802
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93205288 0.54518113 0.67742369
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78072350 0.20060913 0.55601714
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91440570 0.43042576 0.58625150
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69961921 0.43741787 0.51475045
0.75243957 0.10097192 0.36011575
0.66729597 0.09971629 0.65231747
0.50189555 0.18942720 0.33820949
0.39419970 0.14796460 0.66348402
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82245326 0.71930309 0.58710669
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88371952 0.97884845 0.59384209
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68695250 0.90884809 0.51951557
0.76985528 0.62549702 0.36006540
0.67180047 0.57321285 0.66525424
0.51382088 0.68491763 0.33450485
0.39904815 0.61851292 0.67350012
0.56094449 0.33784722 0.70063393
0.54387393 0.27809884 0.58745734
0.83292503 0.78359703 0.69956729
0.12082959 0.36571720 0.67174403
0.15779386 0.65054658 0.62152797
0.75857856 0.43458368 0.76081851
0.52475625 0.57006326 0.76597490
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
0.61333107 0.23289264 0.56348161
0.08122711 0.01824790 0.61833198
0.77059119 0.86091632 0.69582568
0.14594505 0.26827392 0.67268565
0.10583257 0.61831947 0.65465654
0.82938054 0.50324309 0.76668510
0.55140714 0.55804198 0.80515903
0.37166440 0.68196179 0.70320491
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96290841 0.87598923 14.28124525
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32076301 3.42427059 12.58653045
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08688920 5.83498008 14.38730493
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30561527 8.20244662 12.61755713
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90851964 1.19783476 14.45574328
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10300097 3.44979866 12.56242337
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93530307 6.41236593 15.30973703
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12848899 8.34665808 12.77676720
9.39350879 3.79177255 15.23952732
5.29517165 2.13263671 15.30757442
6.08613974 4.71749640 16.91863834
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98988313 1.84630669 12.95745693
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44347206 4.31544390 13.95016949
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86463351 3.95759194 12.05690557
2.54296535 0.71836160 8.35383557
1.46737883 0.73588296 14.92084176
0.07447136 1.44373813 7.88134753
8.72779644 2.26096336 15.41254050
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63595922 6.70899765 13.11827764
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62590649 9.19966406 13.86562180
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75666635 8.45955616 12.18047300
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08222152 5.31241939 15.87046543
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60761962 1.95479956 13.02619163
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91026175 4.19420634 13.73451254
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81731346 4.26233970 12.05940882
7.33201195 0.98390270 8.43667655
6.50234547 0.97166744 15.28228495
4.89063085 1.84583925 7.92346370
3.84120802 1.44181441 15.54389131
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01424775 7.00911949 13.75454766
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61124579 9.53821253 13.91234246
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69388498 8.85610662 12.17104453
7.50171620 6.09504312 8.43549697
6.54623876 5.58556944 15.58536345
5.00683508 6.67405656 7.83667258
3.88845287 6.02698782 15.77854529
5.46602261 3.29209142 16.41422751
5.29968161 2.70988409 13.76276258
8.11628803 7.63562021 16.38923861
1.17740219 3.56366543 15.73740418
1.53759387 6.33913405 14.56095839
7.39183223 4.23472244 17.82421259
5.11339282 5.55487883 17.94501485
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
5.97649421 2.26938041 13.20106684
0.79150295 0.17781338 14.48608376
7.50888714 8.38904412 16.30158137
1.42213527 2.61414692 15.75946415
1.03126643 6.02510278 15.33708393
8.08174938 4.90376171 17.96165318
5.37308762 5.43773963 18.86300810
3.62161685 6.64525391 16.47445961
--------------------------------------------------------------------------------------------------------
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 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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 1354
Maximum index for augmentation-charges 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236990E+04 (-0.2386390E+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 = 46158.23208760
-Hartree energ DENC = -76262.85165238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96110616
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01266111
eigenvalues EBANDS = -1931.42392446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.99019444 eV
energy without entropy = 4236.97753332 energy(sigma->0) = 4236.98597407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664798E+04 (-0.4564823E+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 = 46158.23208760
-Hartree energ DENC = -76262.85165238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96110616
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01026294
eigenvalues EBANDS = -6596.21935142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.80763069 eV
energy without entropy = -427.81789363 energy(sigma->0) = -427.81105167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151698E+03 (-0.5130001E+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 = 46158.23208760
-Hartree energ DENC = -76262.85165238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96110616
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18063422
eigenvalues EBANDS = -7111.55948677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.97739476 eV
energy without entropy = -943.15802898 energy(sigma->0) = -943.03760617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229484E+02 (-0.1224972E+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 = 46158.23208760
-Hartree energ DENC = -76262.85165238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96110616
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18465827
eigenvalues EBANDS = -7123.85834699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27223094 eV
energy without entropy = -955.45688920 energy(sigma->0) = -955.33378369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4040112E+00 (-0.4034785E+00)
number of electron 560.0000435 magnetization
augmentation part 51.8843267 magnetization
Broyden mixing:
rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01
rms(prec ) = 0.84397E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -76262.85165238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96110616
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18443825
eigenvalues EBANDS = -7124.26213814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.67624210 eV
energy without entropy = -955.86068035 energy(sigma->0) = -955.73772151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080276E+03 (-0.4716295E+02)
number of electron 560.0000363 magnetization
augmentation part 42.2449974 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -77587.18748396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83143806
PAW double counting = 45914.39199724 -45517.76663911
entropy T*S EENTRO = 0.06517326
eigenvalues EBANDS = -5751.93237469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64863060 eV
energy without entropy = -847.71380386 energy(sigma->0) = -847.67035502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5756906E+00 (-0.1468113E+01)
number of electron 560.0000361 magnetization
augmentation part 41.5623925 magnetization
Broyden mixing:
rms(total) = 0.14770E+01 rms(broyden)= 0.14767E+01
rms(prec ) = 0.15072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
1.2844 1.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -77806.49789465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98939699
PAW double counting = 65552.97427972 -65156.03274725
entropy T*S EENTRO = 0.10595706
eigenvalues EBANDS = -5543.56119050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07294003 eV
energy without entropy = -847.17889709 energy(sigma->0) = -847.10825905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.3440096E+00 (-0.1757907E+00)
number of electron 560.0000365 magnetization
augmentation part 41.7776508 magnetization
Broyden mixing:
rms(total) = 0.60483E+00 rms(broyden)= 0.60475E+00
rms(prec ) = 0.62345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
1.0735 1.0735 2.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -77921.79552125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03991310
PAW double counting = 75898.06111707 -75501.15057293
entropy T*S EENTRO = 0.04983989
eigenvalues EBANDS = -5431.88296489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72893042 eV
energy without entropy = -846.77877031 energy(sigma->0) = -846.74554372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.9513701E-01 (-0.6651250E-01)
number of electron 560.0000365 magnetization
augmentation part 41.7063260 magnetization
Broyden mixing:
rms(total) = 0.13895E+00 rms(broyden)= 0.13876E+00
rms(prec ) = 0.15362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.4653 1.1387 1.1387 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78041.75065905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.28995083
PAW double counting = 83038.40220597 -82642.05585175
entropy T*S EENTRO = 0.07358740
eigenvalues EBANDS = -5316.54228540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63379341 eV
energy without entropy = -846.70738081 energy(sigma->0) = -846.65832254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.8626200E-02 (-0.1611918E-01)
number of electron 560.0000365 magnetization
augmentation part 41.6729914 magnetization
Broyden mixing:
rms(total) = 0.14243E+00 rms(broyden)= 0.14182E+00
rms(prec ) = 0.16422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
2.4863 1.2949 1.0491 0.8950 0.4508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78069.34181912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20900298
PAW double counting = 83226.61582819 -82830.27468623
entropy T*S EENTRO = 0.10870872
eigenvalues EBANDS = -5289.89146035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62516721 eV
energy without entropy = -846.73387593 energy(sigma->0) = -846.66140345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.3453427E-01 (-0.6468408E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6681068 magnetization
Broyden mixing:
rms(total) = 0.91371E-01 rms(broyden)= 0.90769E-01
rms(prec ) = 0.10202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
2.5334 1.3071 1.0723 0.9105 0.9105 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78078.81770184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35101597
PAW double counting = 83124.91483276 -82728.54044778
entropy T*S EENTRO = 0.12967693
eigenvalues EBANDS = -5280.57726757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59063294 eV
energy without entropy = -846.72030987 energy(sigma->0) = -846.63385858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4873616E-02 (-0.6772816E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6745876 magnetization
Broyden mixing:
rms(total) = 0.63488E-01 rms(broyden)= 0.63260E-01
rms(prec ) = 0.78740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.5591 1.6978 1.0542 1.0542 1.0343 0.4139 0.4139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78090.76791305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48072200
PAW double counting = 83030.49577209 -82634.07465386
entropy T*S EENTRO = 0.13468656
eigenvalues EBANDS = -5268.80363166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58575932 eV
energy without entropy = -846.72044589 energy(sigma->0) = -846.63065484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.1780464E-02 (-0.7690562E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6757756 magnetization
Broyden mixing:
rms(total) = 0.91890E-01 rms(broyden)= 0.91303E-01
rms(prec ) = 0.11496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
2.5714 1.4070 1.1282 1.1282 1.0803 0.4326 0.4326 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78103.81787921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62388394
PAW double counting = 82756.77078035 -82360.28876139
entropy T*S EENTRO = 0.13997976
eigenvalues EBANDS = -5255.96124089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58397886 eV
energy without entropy = -846.72395862 energy(sigma->0) = -846.63063878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.9637073E-02 (-0.7785504E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6738125 magnetization
Broyden mixing:
rms(total) = 0.35552E-01 rms(broyden)= 0.34637E-01
rms(prec ) = 0.49618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
2.4813 2.3784 1.0157 1.0157 1.0357 1.0357 0.4303 0.4303 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78106.65687037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64115402
PAW double counting = 82818.10302543 -82421.62819216
entropy T*S EENTRO = 0.14019794
eigenvalues EBANDS = -5253.12291525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57434179 eV
energy without entropy = -846.71453973 energy(sigma->0) = -846.62107443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1356379E-03 (-0.3618407E-02)
number of electron 560.0000363 magnetization
augmentation part 41.6722761 magnetization
Broyden mixing:
rms(total) = 0.51060E-01 rms(broyden)= 0.50731E-01
rms(prec ) = 0.67818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
2.4928 2.3650 1.0393 1.0393 1.0323 1.0323 0.4489 0.4489 0.4144 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78123.96533584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76880311
PAW double counting = 82548.96706408 -82152.43706458
entropy T*S EENTRO = 0.14529793
eigenvalues EBANDS = -5236.00250072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57447742 eV
energy without entropy = -846.71977536 energy(sigma->0) = -846.62291007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3202030E-02 (-0.6891163E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6691348 magnetization
Broyden mixing:
rms(total) = 0.29194E-01 rms(broyden)= 0.29141E-01
rms(prec ) = 0.40394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.5856 2.3541 1.2278 1.2278 1.0420 1.0420 0.7070 0.4845 0.4845 0.4257
0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78128.50014479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79209762
PAW double counting = 82534.03805425 -82137.50071196
entropy T*S EENTRO = 0.14547161
eigenvalues EBANDS = -5231.49530072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57127539 eV
energy without entropy = -846.71674701 energy(sigma->0) = -846.61976593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1126258E-03 (-0.3961227E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6716152 magnetization
Broyden mixing:
rms(total) = 0.13906E-01 rms(broyden)= 0.13781E-01
rms(prec ) = 0.21052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.7180 2.5237 1.2737 1.2737 1.0811 1.0811 0.8018 0.8018 0.4777 0.4777
0.4110 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78137.60017461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81736756
PAW double counting = 82524.31021673 -82127.75398159
entropy T*S EENTRO = 0.14587999
eigenvalues EBANDS = -5222.43995468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57138802 eV
energy without entropy = -846.71726801 energy(sigma->0) = -846.62001468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1938460E-02 (-0.1692649E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6715513 magnetization
Broyden mixing:
rms(total) = 0.91725E-02 rms(broyden)= 0.91109E-02
rms(prec ) = 0.13979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
3.1177 2.5869 1.3939 1.3939 1.1630 1.1630 0.8903 0.8903 0.6984 0.4736
0.4736 0.4132 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78147.47599957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85553269
PAW double counting = 82500.28237983 -82103.71472166
entropy T*S EENTRO = 0.14806715
eigenvalues EBANDS = -5212.61784352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57332648 eV
energy without entropy = -846.72139363 energy(sigma->0) = -846.62268220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3536310E-02 (-0.2248469E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6710018 magnetization
Broyden mixing:
rms(total) = 0.96788E-02 rms(broyden)= 0.96561E-02
rms(prec ) = 0.13433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
3.6199 2.5909 1.6234 1.3522 1.3522 1.0694 0.8253 0.8253 0.7061 0.7061
0.4763 0.4763 0.4106 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78156.52567766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88561419
PAW double counting = 82491.57218654 -82094.99940227
entropy T*S EENTRO = 0.14958886
eigenvalues EBANDS = -5203.60843106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57686279 eV
energy without entropy = -846.72645165 energy(sigma->0) = -846.62672574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2450168E-02 (-0.1015492E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6709878 magnetization
Broyden mixing:
rms(total) = 0.60727E-02 rms(broyden)= 0.60374E-02
rms(prec ) = 0.76560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
3.9634 2.6001 2.0500 1.2057 1.2057 1.0301 0.9634 0.9634 0.7773 0.7773
0.4736 0.4736 0.5004 0.4138 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78161.38367840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89514851
PAW double counting = 82513.80450934 -82117.23266572
entropy T*S EENTRO = 0.14942206
eigenvalues EBANDS = -5198.76130734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57931296 eV
energy without entropy = -846.72873501 energy(sigma->0) = -846.62912031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1748985E-02 (-0.3675988E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6709252 magnetization
Broyden mixing:
rms(total) = 0.48415E-02 rms(broyden)= 0.48139E-02
rms(prec ) = 0.62260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
4.3099 2.6203 2.1230 1.3297 1.3297 1.0247 1.0247 1.0263 0.8602 0.8025
0.8025 0.4741 0.4741 0.5107 0.4129 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78164.38364138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90141267
PAW double counting = 82537.37999044 -82140.81112378
entropy T*S EENTRO = 0.14952003
eigenvalues EBANDS = -5195.76647852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58106194 eV
energy without entropy = -846.73058197 energy(sigma->0) = -846.63090195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1644531E-02 (-0.2098394E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6698685 magnetization
Broyden mixing:
rms(total) = 0.32004E-02 rms(broyden)= 0.31974E-02
rms(prec ) = 0.41314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
5.3866 2.6185 2.2330 1.6928 1.1236 1.1236 1.1750 1.1750 0.8688 0.8688
0.7618 0.7618 0.4743 0.4743 0.5061 0.4129 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78166.97405842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90978244
PAW double counting = 82548.66876375 -82152.10338258
entropy T*S EENTRO = 0.14980199
eigenvalues EBANDS = -5193.18287225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58270647 eV
energy without entropy = -846.73250847 energy(sigma->0) = -846.63264047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1091135E-02 (-0.8078499E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6698796 magnetization
Broyden mixing:
rms(total) = 0.14070E-02 rms(broyden)= 0.13937E-02
rms(prec ) = 0.18317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
6.1748 2.6955 2.4751 1.5266 1.2482 1.2482 1.1014 1.1014 1.0462 0.9542
0.7641 0.7641 0.7378 0.4743 0.4743 0.4129 0.5085 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78168.75499539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91119760
PAW double counting = 82554.63176557 -82158.06720113
entropy T*S EENTRO = 0.14977055
eigenvalues EBANDS = -5191.40359341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58379761 eV
energy without entropy = -846.73356816 energy(sigma->0) = -846.63372113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.4016933E-03 (-0.3926601E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6700018 magnetization
Broyden mixing:
rms(total) = 0.95477E-03 rms(broyden)= 0.95246E-03
rms(prec ) = 0.12130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
6.7193 2.8850 2.5660 1.6522 1.6522 1.1355 1.1355 1.1409 1.1409 0.7568
0.7568 0.8582 0.8582 0.7108 0.4743 0.4743 0.4129 0.5077 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78169.20627333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90914874
PAW double counting = 82556.72111140 -82160.15694451
entropy T*S EENTRO = 0.14966344
eigenvalues EBANDS = -5190.95016363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58419930 eV
energy without entropy = -846.73386274 energy(sigma->0) = -846.63408711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2766707E-03 (-0.1191791E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6701025 magnetization
Broyden mixing:
rms(total) = 0.90025E-03 rms(broyden)= 0.89864E-03
rms(prec ) = 0.11622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
7.3091 3.0465 2.5259 2.0840 1.3969 1.3969 1.1501 1.1501 0.9933 0.9933
0.9127 0.9127 0.7824 0.7824 0.6768 0.4743 0.4743 0.2140 0.4129 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78169.42370049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90750610
PAW double counting = 82557.28631909 -82160.72225675
entropy T*S EENTRO = 0.14961697
eigenvalues EBANDS = -5190.73121949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58447597 eV
energy without entropy = -846.73409294 energy(sigma->0) = -846.63434830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1424715E-03 (-0.8409911E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6701239 magnetization
Broyden mixing:
rms(total) = 0.40739E-03 rms(broyden)= 0.40178E-03
rms(prec ) = 0.51707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
7.6100 3.2215 2.5080 2.5080 1.4927 1.4927 1.1739 1.1739 1.0820 1.0820
0.7766 0.7766 0.8917 0.8917 0.8906 0.2140 0.6563 0.4743 0.4743 0.4129
0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78169.57249794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90750941
PAW double counting = 82554.75880488 -82158.19437802
entropy T*S EENTRO = 0.14959358
eigenvalues EBANDS = -5190.58290895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58461844 eV
energy without entropy = -846.73421203 energy(sigma->0) = -846.63448297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6025063E-04 (-0.6449315E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6700908 magnetization
Broyden mixing:
rms(total) = 0.37073E-03 rms(broyden)= 0.36908E-03
rms(prec ) = 0.44220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
7.8142 3.9906 2.5483 2.4506 2.1110 1.3064 1.3064 1.1234 1.1234 1.0399
1.0399 0.7779 0.7779 0.8906 0.8906 0.7967 0.2140 0.4743 0.4743 0.6562
0.4129 0.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78169.57017500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90775777
PAW double counting = 82553.79410181 -82157.22955121
entropy T*S EENTRO = 0.14951279
eigenvalues EBANDS = -5190.58558344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58467870 eV
energy without entropy = -846.73419149 energy(sigma->0) = -846.63451629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2860035E-04 (-0.4444536E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6701009 magnetization
Broyden mixing:
rms(total) = 0.32714E-03 rms(broyden)= 0.32474E-03
rms(prec ) = 0.39923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
7.8371 4.2974 2.5845 2.3513 2.3513 1.3153 1.3153 1.0752 1.0752 1.0566
1.0566 0.9560 0.9560 0.7739 0.7739 0.8445 0.8445 0.2140 0.6578 0.4743
0.4743 0.4129 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78169.56461833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90774221
PAW double counting = 82554.07552768 -82157.51089520
entropy T*S EENTRO = 0.14945827
eigenvalues EBANDS = -5190.59118052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58470730 eV
energy without entropy = -846.73416557 energy(sigma->0) = -846.63452672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3616471E-05 (-0.1562761E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6701009 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.23208760
-Hartree energ DENC = -78169.56020076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90779465
PAW double counting = 82554.02401634 -82157.45941587
entropy T*S EENTRO = 0.14945338
eigenvalues EBANDS = -5190.59561725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58471091 eV
energy without entropy = -846.73416429 energy(sigma->0) = -846.63452870
--------------------------------------------------------------------------------------------------------
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 -90.0932 2 -90.1099 3 -90.1365 4 -89.9191 5 -89.9669
6 -90.1046 7 -90.2699 8 -90.0433 9 -90.0648 10 -89.6122
11 -89.9185 12 -90.2160 13 -90.1023 14 -90.0123 15 -90.2178
16 -90.0699 17 -90.9499 18 -89.9230 19 -90.1888 20 -90.0730
21 -90.2473 22 -90.0134 23 -89.9969 24 -90.5327 25 -89.9238
26 -90.3347 27 -90.0840 28 -91.0675 29 -90.6348 30 -90.4050
31 -90.1212 32 -75.4729 33 -76.0863 34 -75.9850 35 -76.0148
36 -76.4677 37 -75.9437 38 -75.9800 39 -75.6463 40 -75.9854
41 -76.1364 42 -76.0067 43 -75.7412 44 -75.9706 45 -76.2501
46 -75.9447 47 -76.4783 48 -75.4554 49 -75.9342 50 -75.9398
51 -75.8287 52 -76.4545 53 -76.0542 54 -75.9967 55 -76.1075
56 -75.9929 57 -76.0955 58 -76.0027 59 -76.1479 60 -75.9391
61 -75.9086 62 -76.3237 63 -75.4617 64 -76.2577 65 -75.9464
66 -76.6967 67 -76.5008 68 -76.2018 69 -75.9475 70 -76.3920
71 -76.0054 72 -76.1841 73 -75.9989 74 -76.3414 75 -76.0118
76 -76.5098 77 -76.0623 78 -76.1984 79 -75.4597 80 -75.8810
81 -75.9276 82 -76.3811 83 -76.5056 84 -75.9892 85 -75.9761
86 -76.7170 87 -76.0150 88 -76.3160 89 -76.0112 90 -76.2384
91 -75.9485 92 -75.9969 93 -75.9622 94 -75.7974 95 -76.2386
96 -76.2008 97 -76.1476 98 -76.1247 99 -75.7328 100 -75.7450
101 -76.0061 102 -38.9528 103 -40.6987 104 -38.9660 105 -40.6777
106 -38.9351 107 -40.7260 108 -38.9535 109 -40.7320 110 -40.2004
111 -40.2220 112 -40.4178 113 -39.9826 114 -39.7635 115 -40.0860
116 -40.4515 117 -40.0844
E-fermi : -2.3032 XC(G=0): -6.1304 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1977 2.00000
2 -21.6805 2.00000
3 -21.6202 2.00000
4 -21.5222 2.00000
5 -21.4930 2.00000
6 -21.3769 2.00000
7 -21.3709 2.00000
8 -21.3447 2.00000
9 -21.3139 2.00000
10 -21.2788 2.00000
11 -21.2678 2.00000
12 -21.2499 2.00000
13 -21.1768 2.00000
14 -21.1073 2.00000
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27 -20.4420 2.00000
28 -20.4049 2.00000
29 -20.3360 2.00000
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33 -20.2542 2.00000
34 -20.1898 2.00000
35 -20.1794 2.00000
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55 -19.6672 2.00000
56 -19.6636 2.00000
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60 -19.6347 2.00000
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63 -19.6132 2.00000
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78 -10.6529 2.00000
79 -10.6211 2.00000
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91 -9.5559 2.00000
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93 -9.0062 2.00000
94 -8.8977 2.00000
95 -8.8598 2.00000
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99 -8.6155 2.00000
100 -8.5709 2.00000
101 -8.5443 2.00000
102 -8.5014 2.00000
103 -8.4129 2.00000
104 -8.3495 2.00000
105 -8.2902 2.00000
106 -8.2352 2.00000
107 -8.1834 2.00000
108 -8.1081 2.00000
109 -8.0275 2.00000
110 -8.0161 2.00000
111 -8.0060 2.00000
112 -7.9855 2.00000
113 -7.8982 2.00000
114 -7.8780 2.00000
115 -7.8715 2.00000
116 -7.8266 2.00000
117 -7.8143 2.00000
118 -7.7979 2.00000
119 -7.7452 2.00000
120 -7.7169 2.00000
121 -7.6908 2.00000
122 -7.6438 2.00000
123 -7.6423 2.00000
124 -7.6008 2.00000
125 -7.5566 2.00000
126 -7.5285 2.00000
127 -7.5080 2.00000
128 -7.4733 2.00000
129 -7.4585 2.00000
130 -7.4464 2.00000
131 -7.4002 2.00000
132 -7.3942 2.00000
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134 -7.3295 2.00000
135 -7.3283 2.00000
136 -7.2384 2.00000
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138 -7.1672 2.00000
139 -6.9558 2.00000
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145 -5.7372 2.00000
146 -5.6595 2.00000
147 -5.6564 2.00000
148 -5.5778 2.00000
149 -5.4964 2.00000
150 -5.4671 2.00000
151 -5.4195 2.00000
152 -5.4030 2.00000
153 -5.3801 2.00000
154 -5.3446 2.00000
155 -5.3294 2.00000
156 -5.2844 2.00000
157 -5.2679 2.00000
158 -5.2655 2.00000
159 -5.2398 2.00000
160 -5.2112 2.00000
161 -5.1899 2.00000
162 -5.1516 2.00000
163 -5.1339 2.00000
164 -5.1205 2.00000
165 -5.1042 2.00000
166 -5.0842 2.00000
167 -5.0317 2.00000
168 -4.9904 2.00000
169 -4.9562 2.00000
170 -4.9273 2.00000
171 -4.9040 2.00000
172 -4.8829 2.00000
173 -4.8785 2.00000
174 -4.8338 2.00000
175 -4.8216 2.00000
176 -4.8056 2.00000
177 -4.7802 2.00000
178 -4.7527 2.00000
179 -4.7059 2.00000
180 -4.6957 2.00000
181 -4.6666 2.00000
182 -4.6394 2.00000
183 -4.6334 2.00000
184 -4.6196 2.00000
185 -4.5782 2.00000
186 -4.5590 2.00000
187 -4.5449 2.00000
188 -4.5341 2.00000
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190 -4.5116 2.00000
191 -4.4956 2.00000
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193 -4.4283 2.00000
194 -4.4087 2.00000
195 -4.3978 2.00000
196 -4.3911 2.00000
197 -4.3412 2.00000
198 -4.3335 2.00000
199 -4.3238 2.00000
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201 -4.2421 2.00000
202 -4.2015 2.00000
203 -4.1775 2.00000
204 -4.1556 2.00000
205 -4.1408 2.00000
206 -4.1240 2.00000
207 -4.1072 2.00000
208 -4.0765 2.00000
209 -4.0591 2.00000
210 -4.0392 2.00000
211 -4.0329 2.00000
212 -4.0146 2.00000
213 -3.9723 2.00000
214 -3.9047 2.00000
215 -3.8782 2.00000
216 -3.8617 2.00000
217 -3.8400 2.00000
218 -3.8051 2.00000
219 -3.7803 2.00000
220 -3.7691 2.00000
221 -3.7565 2.00000
222 -3.7292 2.00000
223 -3.7118 2.00000
224 -3.6847 2.00000
225 -3.6546 2.00000
226 -3.6215 2.00000
227 -3.6101 2.00000
228 -3.5877 2.00000
229 -3.5764 2.00000
230 -3.5708 2.00000
231 -3.5552 2.00000
232 -3.5496 2.00000
233 -3.5362 2.00000
234 -3.4803 2.00000
235 -3.4727 2.00000
236 -3.4196 2.00000
237 -3.4144 2.00000
238 -3.4020 2.00000
239 -3.3778 2.00000
240 -3.3636 2.00000
241 -3.3566 2.00000
242 -3.3117 2.00000
243 -3.2921 2.00000
244 -3.2745 2.00000
245 -3.2432 2.00000
246 -3.2118 2.00000
247 -3.1855 2.00000
248 -3.1631 2.00000
249 -3.1529 2.00000
250 -3.1479 2.00000
251 -3.1197 2.00000
252 -3.1089 2.00000
253 -3.0781 2.00000
254 -3.0492 2.00000
255 -3.0278 2.00000
256 -3.0022 2.00001
257 -2.9927 2.00001
258 -2.9593 2.00004
259 -2.9565 2.00004
260 -2.9389 2.00007
261 -2.9329 2.00008
262 -2.8978 2.00022
263 -2.8797 2.00035
264 -2.8589 2.00061
265 -2.8484 2.00080
266 -2.8009 2.00243
267 -2.7510 2.00685
268 -2.7378 2.00878
269 -2.6929 2.01883
270 -2.6639 2.02859
271 -2.6565 2.03150
272 -2.6000 2.05671
273 -2.5484 2.07092
274 -2.5403 2.07042
275 -2.5048 2.05187
276 -2.4908 2.03483
277 -2.4549 1.95737
278 -2.4281 1.86150
279 -2.4010 1.72806
280 -2.3935 1.68450
281 2.7067 -0.00000
282 3.1118 0.00000
283 3.6594 0.00000
284 4.0598 0.00000
285 4.3669 0.00000
286 4.3850 0.00000
287 4.4828 0.00000
288 4.5842 0.00000
289 4.6716 0.00000
290 4.8543 0.00000
291 4.9920 0.00000
292 5.0831 0.00000
293 5.1092 0.00000
294 5.2594 0.00000
295 5.2978 0.00000
296 5.3519 0.00000
297 5.3956 0.00000
298 5.4528 0.00000
299 5.5179 0.00000
300 5.5596 0.00000
301 5.5815 0.00000
302 5.7423 0.00000
303 5.7869 0.00000
304 5.8286 0.00000
305 5.8912 0.00000
306 5.9588 0.00000
307 6.0262 0.00000
308 6.1294 0.00000
309 6.1532 0.00000
310 6.2357 0.00000
311 6.2395 0.00000
312 6.2802 0.00000
313 6.3296 0.00000
314 6.3804 0.00000
315 6.4290 0.00000
316 6.4400 0.00000
317 6.4754 0.00000
318 6.4994 0.00000
319 6.5479 0.00000
320 6.5714 0.00000
321 6.6184 0.00000
322 6.6234 0.00000
323 6.6454 0.00000
324 6.7111 0.00000
325 6.7306 0.00000
326 6.7823 0.00000
327 6.7959 0.00000
328 6.8237 0.00000
329 6.8594 0.00000
330 6.8949 0.00000
331 6.9200 0.00000
332 6.9456 0.00000
333 6.9614 0.00000
334 7.0060 0.00000
335 7.0244 0.00000
336 7.0747 0.00000
337 7.1062 0.00000
338 7.1244 0.00000
339 7.1347 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1789 2.00000
2 -21.7152 2.00000
3 -21.5876 2.00000
4 -21.5255 2.00000
5 -21.4583 2.00000
6 -21.4418 2.00000
7 -21.4043 2.00000
8 -21.3395 2.00000
9 -21.2765 2.00000
10 -21.2559 2.00000
11 -21.2305 2.00000
12 -21.1894 2.00000
13 -21.1531 2.00000
14 -21.1360 2.00000
15 -21.1198 2.00000
16 -21.0907 2.00000
17 -21.0290 2.00000
18 -20.9808 2.00000
19 -20.8063 2.00000
20 -20.7698 2.00000
21 -20.7364 2.00000
22 -20.7218 2.00000
23 -20.6639 2.00000
24 -20.6230 2.00000
25 -20.4965 2.00000
26 -20.4785 2.00000
27 -20.4491 2.00000
28 -20.4246 2.00000
29 -20.4134 2.00000
30 -20.3695 2.00000
31 -20.2707 2.00000
32 -20.2431 2.00000
33 -20.2121 2.00000
34 -20.1730 2.00000
35 -20.1505 2.00000
36 -20.1478 2.00000
37 -20.1216 2.00000
38 -20.0586 2.00000
39 -20.0267 2.00000
40 -20.0138 2.00000
41 -19.9663 2.00000
42 -19.9348 2.00000
43 -19.9082 2.00000
44 -19.8847 2.00000
45 -19.8722 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57547.74505 57689.71006-69079.41206 24.55681 288.82815 -217.85434
Hartree 67683.80176 67419.68734-56933.99724 34.51596 281.48849 -102.07240
E(xc) -2611.37005 -2609.26521 -2611.06215 0.88948 -0.09152 -0.50052
Local ************************118121.66243 -34.10346 -572.03117 279.79315
n-local -802.32093 -794.41805 -778.03817 -8.86410 -1.03484 -2.29315
augment 337.25123 330.67018 328.81602 -0.48610 0.27791 2.72298
Kinetic 10564.76433 10459.26189 10427.90467 -9.72601 3.16037 41.27478
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1499859 -24.9861774 -40.5293137 6.7825848 0.5973966 1.0705183
in kB -10.9116506 -17.9960853 -29.1908993 4.8850999 0.4302699 0.7710319
external PRESSURE = -19.3662117 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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-.130E+02 0.113E+03 -.337E+03 0.279E+01 -.128E+03 0.318E+03 0.102E+02 0.151E+02 0.191E+02 -.288E-03 0.294E-03 0.936E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.635E-04 -.479E-03 -.412E-03
-.774E+02 -.455E+02 0.116E+03 0.954E+02 0.569E+02 -.129E+03 -.180E+02 -.114E+02 0.135E+02 -.709E-03 -.154E-03 0.244E-02
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.303E-03 -.181E-03 0.308E-02
-.644E+02 -.106E+03 -.482E+03 0.728E+02 0.130E+03 0.477E+03 -.833E+01 -.243E+02 0.535E+01 0.215E-03 -.160E-03 0.689E-03
-.868E-01 0.700E+02 0.696E+03 0.506E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.561E-03 -.671E-03 0.133E-02
0.778E+01 0.612E+02 -.124E+03 -.120E+02 -.768E+02 0.110E+03 0.532E+01 0.154E+02 0.122E+02 0.844E-04 0.118E-03 0.216E-02
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.666E-03 -.232E-03 0.198E-02
-.260E+01 -.147E+03 -.322E+03 -.458E+01 0.168E+03 0.336E+03 0.717E+01 -.211E+02 -.140E+02 -.312E-03 -.257E-03 0.147E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.106E-02 0.168E-03 0.284E-02
0.220E+02 0.222E+03 -.892E+03 -.282E+02 -.246E+03 0.907E+03 0.626E+01 0.239E+02 -.149E+02 -.227E-03 0.445E-03 -.576E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.232E-03 -.273E-05 0.257E-02
0.806E+02 0.120E+03 -.992E+03 -.929E+02 -.123E+03 0.102E+04 0.124E+02 0.304E+01 -.290E+02 -.253E-04 0.590E-03 -.103E-02
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.567E-03 -.152E-03 0.621E-04
0.447E+02 -.573E+02 -.112E+03 -.558E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.284E-03 -.233E-03 0.213E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.415E-03 0.871E-04 0.269E-02
0.951E+01 0.357E+01 -.491E+03 -.106E+02 -.182E+02 0.481E+03 0.103E+01 0.146E+02 0.107E+02 -.203E-03 -.320E-03 0.724E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.157E-03 0.526E-03 -.354E-03
-.605E+02 -.363E+02 0.812E+02 0.756E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 -.739E-03 0.275E-03 0.232E-02
-.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.304E-03 0.378E-03 0.275E-02
-.108E+03 0.609E+02 -.643E+03 0.127E+03 -.686E+02 0.651E+03 -.188E+02 0.774E+01 -.758E+01 -.191E-03 0.271E-03 0.409E-03
0.442E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.627E-03 0.257E-03 0.119E-02
0.477E+02 0.638E+02 -.180E+03 -.616E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.340E-03 0.493E-04 0.189E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.576E-03 0.496E-03 0.180E-02
0.273E+02 0.171E+02 -.389E+03 -.375E+02 -.106E+02 0.401E+03 0.102E+02 -.658E+01 -.122E+02 -.377E-03 0.195E-03 0.126E-02
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.908E-03 -.144E-03 0.299E-02
0.865E+02 -.114E+03 -.651E+03 -.106E+03 0.114E+03 0.631E+03 0.194E+02 -.189E+00 0.194E+02 -.426E-03 -.300E-03 -.173E-03
-.234E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.429E-03 0.125E-03 0.264E-02
0.235E+02 -.123E+03 -.864E+03 0.402E+01 0.101E+03 0.865E+03 -.274E+02 0.217E+02 -.902E+00 0.822E-05 -.383E-03 -.101E-02
0.862E+02 0.919E+02 -.918E+03 -.957E+02 -.955E+02 0.932E+03 0.952E+01 0.355E+01 -.138E+02 -.313E-04 0.388E-03 -.873E-03
0.147E+02 -.231E+02 -.508E+03 -.354E+02 0.497E+02 0.501E+03 0.207E+02 -.266E+02 0.696E+01 -.502E-03 0.168E-03 0.441E-03
-.783E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.971E+03 -.284E+02 0.604E+01 -.259E+02 -.178E-03 -.528E-03 -.118E-02
-.119E+03 0.581E+01 -.920E+03 0.142E+03 0.250E+02 0.930E+03 -.229E+02 -.308E+02 -.105E+02 0.309E-03 0.448E-03 -.600E-03
0.741E+02 -.145E+03 -.681E+03 -.857E+02 0.167E+03 0.655E+03 0.116E+02 -.222E+02 0.268E+02 0.812E-03 -.109E-02 0.307E-03
-.111E+03 0.109E+03 -.920E+03 0.108E+03 -.146E+03 0.932E+03 0.281E+01 0.368E+02 -.113E+02 -.808E-05 0.290E-04 -.181E-02
0.152E+03 -.138E+03 -.847E+03 -.182E+03 0.159E+03 0.830E+03 0.301E+02 -.212E+02 0.172E+02 -.360E-03 -.631E-03 -.240E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.183E-03 0.294E-03 -.764E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.696E-04 -.119E-03 -.272E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.157E-03 0.194E-03 -.564E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.683E-04 0.105E-03 -.301E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.523E-04 0.791E-04 -.414E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.602E-04 -.104E-03 -.301E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.487E-04 0.136E-03 0.425E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.532E-04 0.116E-03 -.293E-03
-.274E+02 0.401E+02 -.282E+02 0.326E+02 -.435E+02 0.235E+02 -.527E+01 0.338E+01 0.465E+01 -.114E-03 0.541E-04 0.142E-03
0.450E+02 0.544E+02 -.940E+02 -.508E+02 -.590E+02 0.906E+02 0.572E+01 0.463E+01 0.342E+01 0.130E-03 0.143E-03 0.442E-04
0.496E+02 -.743E+02 -.146E+03 -.547E+02 0.808E+02 0.145E+03 0.509E+01 -.653E+01 0.517E+00 0.727E-04 -.152E-03 -.165E-03
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.779E+01 -.298E+00 0.197E-04 0.161E-03 -.119E-03
0.238E+02 -.587E+01 -.193E+03 -.282E+02 0.343E+01 0.199E+03 0.435E+01 0.246E+01 -.634E+01 0.239E-03 -.312E-04 -.293E-03
-.756E+02 -.542E+02 -.162E+03 0.817E+02 0.598E+02 0.164E+03 -.607E+01 -.554E+01 -.127E+01 -.110E-03 -.185E-03 -.326E-03
-.593E+01 -.385E+01 -.198E+03 0.822E+01 0.287E+01 0.206E+03 -.213E+01 0.899E+00 -.829E+01 -.733E-04 -.827E-04 -.661E-03
0.350E+02 -.774E+02 -.203E+03 -.371E+02 0.826E+02 0.209E+03 0.210E+01 -.527E+01 -.623E+01 0.600E-04 -.293E-03 -.404E-03
-----------------------------------------------------------------------------------------------
-.915E+02 -.847E+02 0.488E+02 0.327E-12 0.128E-12 -.105E-11 0.914E+02 0.847E+02 -.489E+02 0.119E-02 0.768E-04 0.111E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036712 0.027679 0.025110
3.58065 1.22216 7.20237 -0.059602 -0.053548 0.026720
2.96291 0.87599 14.28125 -0.039720 0.003502 -0.068614
0.91763 3.88766 3.51309 -0.026099 -0.007313 0.092884
0.84938 3.73618 10.84339 -0.191368 0.288752 -0.609503
3.36384 3.62790 5.36278 0.018339 0.007167 0.072671
3.32076 3.42427 12.58653 -0.031335 -0.012480 0.064396
1.19462 6.16473 8.95528 -0.037416 -0.135255 0.107453
3.63807 6.09720 7.19090 0.021752 0.017656 0.108587
3.08689 5.83498 14.38730 -0.141614 -0.023514 -0.193090
1.04515 8.74535 3.44062 0.020065 -0.006018 0.100216
0.79931 8.55019 10.86674 0.211802 -0.063249 -0.053227
3.44327 8.50887 5.35962 -0.006462 -0.041733 0.104007
3.30562 8.20245 12.61756 -0.049683 0.005811 0.048331
6.02722 1.70194 9.06670 0.056808 -0.092915 -0.222405
8.41137 0.97806 7.22696 0.068895 0.002764 0.009131
7.90852 1.19783 14.45574 0.026057 -0.011295 -0.029515
5.75312 3.60997 3.48643 0.012624 0.016506 0.092590
5.78579 4.15253 10.80634 -0.180956 0.875839 -0.319757
8.19149 3.40094 5.38287 0.024794 0.006331 0.092478
8.10300 3.44980 12.56242 -0.010919 -0.034788 -0.038390
6.09912 6.62892 9.02959 -0.059437 -0.055254 0.119288
8.47371 5.90592 7.15372 -0.005073 0.033815 0.084894
7.93530 6.41237 15.30974 -0.005003 -0.031996 0.003344
5.82431 8.48726 3.46446 -0.002160 0.015331 0.093165
5.68854 9.02657 10.85883 0.359187 -0.650062 0.527900
8.28989 8.29991 5.31138 0.007131 -0.007607 0.133553
8.12849 8.34666 12.77677 0.008950 0.002975 -0.022705
9.39351 3.79177 15.23953 0.027426 0.004628 0.055940
5.29517 2.13264 15.30757 -0.030535 0.057778 0.075407
6.08614 4.71750 16.91864 0.337352 -0.173211 -0.088044
0.63546 0.18203 2.42785 -0.012822 -0.007416 -0.033010
0.73207 0.31376 10.27931 -0.120015 0.016614 -0.093820
2.87554 2.37976 6.29488 -0.005945 0.043235 -0.023004
2.98988 1.84631 12.95746 -0.004115 -0.001822 0.002922
1.44258 2.65182 2.52740 0.007357 0.005116 -0.043877
1.45982 2.72874 9.72879 -0.023416 -0.075624 -0.033209
4.01271 4.80434 6.28263 0.007709 -0.110262 -0.060304
3.44347 4.31544 13.95017 -0.005229 -0.017760 -0.006764
4.47080 3.04400 4.31939 0.059159 -0.023237 -0.053807
4.30768 3.68722 11.26732 -0.496597 -0.649277 1.338251
2.10813 4.27747 4.56105 -0.071270 0.018506 -0.057915
1.86463 3.95759 12.05691 -0.003246 -0.003683 -0.009059
2.54297 0.71836 8.35384 0.043037 -0.000371 -0.027202
1.46738 0.73588 14.92084 -0.014197 -0.018772 -0.013320
0.07447 1.44374 7.88135 -0.019929 0.027602 -0.041398
8.72780 2.26096 15.41254 0.013810 0.035803 0.000257
0.43282 5.10407 2.57692 0.003759 -0.001371 -0.021166
0.62879 5.16990 10.11027 -0.213635 0.096354 -0.309835
2.94232 7.26556 6.29074 -0.022848 0.083840 -0.069003
3.63596 6.70900 13.11828 -0.035001 0.020671 -0.047868
1.55355 7.46494 2.50534 0.001112 -0.013885 -0.035924
1.34154 7.61766 9.66182 -0.029527 0.080859 0.050203
4.04763 9.70253 6.29233 0.017592 -0.063782 -0.045536
3.62591 9.19966 13.86562 -0.004646 -0.031814 -0.015008
4.58206 7.92083 4.35471 0.065402 0.006809 -0.046037
4.22387 8.51366 11.33720 0.442198 0.294147 -0.569075
2.21342 9.14452 4.50882 -0.070818 0.019986 -0.058607
1.75667 8.45956 12.18047 0.024739 0.028886 0.012172
2.63791 5.65983 8.40368 0.023369 0.018887 -0.054188
0.21787 6.29261 7.66720 0.003844 0.042706 -0.052444
9.08222 5.31242 15.87047 0.030124 0.053083 -0.036947
5.37499 9.65934 2.45523 0.032434 -0.020111 -0.030301
5.54627 0.81586 10.35004 0.081934 -0.046545 0.239734
7.90330 1.93310 6.01566 -0.023494 0.065630 -0.032503
7.60762 1.95480 13.02619 -0.005862 0.015957 0.016270
6.27660 2.34148 2.54339 -0.003078 -0.009402 -0.037110
6.35765 3.19769 9.61702 0.054718 -0.044783 0.197291
8.50401 4.36893 6.64983 -0.003588 -0.109782 -0.088852
8.91026 4.19421 13.73451 0.004873 0.033827 0.019422
9.43985 3.24281 4.36181 0.097339 -0.018047 -0.077833
9.16057 3.21527 11.41894 1.128015 -0.284645 -1.764741
6.91752 3.98328 4.56456 -0.073622 0.020606 -0.055676
6.81731 4.26234 12.05941 -0.000013 0.006730 0.005016
7.33201 0.98390 8.43668 -0.101638 0.031961 0.063013
6.50235 0.97167 15.28228 -0.020501 -0.036641 0.007816
4.89063 1.84584 7.92346 0.037604 0.016852 0.050278
3.84121 1.44181 15.54389 0.038934 0.057355 0.021977
5.33828 4.79881 2.48351 0.016503 0.009824 -0.050018
5.66636 5.67604 10.26968 -0.181431 0.019099 -0.312029
7.98832 6.81285 5.89714 -0.019298 0.073780 -0.067779
8.01425 7.00912 13.75455 -0.011648 -0.005854 0.033420
6.31671 7.20436 2.52549 0.008180 -0.000644 -0.032236
6.25662 8.12866 9.63391 -0.013545 0.111832 -0.057455
8.60621 9.23844 6.60336 0.005314 -0.078244 -0.065013
8.61125 9.53821 13.91234 -0.022897 0.028155 0.015996
9.53717 8.16664 4.29089 0.095861 -0.004000 -0.075921
9.06503 8.10797 11.39279 -0.918705 0.207639 1.934963
7.01990 8.89665 4.49628 -0.083325 0.052778 -0.079143
6.69388 8.85611 12.17104 0.014468 0.001878 0.017798
7.50172 6.09504 8.43550 0.001308 -0.017829 -0.028496
6.54624 5.58557 15.58536 0.005280 0.034899 0.011317
5.00684 6.67406 7.83667 -0.032828 0.013928 -0.082779
3.88845 6.02699 15.77855 0.090550 0.079802 0.210957
5.46602 3.29209 16.41423 0.000604 -0.074965 -0.020202
5.29968 2.70988 13.76276 -0.029159 0.012081 0.025257
8.11629 7.63562 16.38924 0.033323 0.001581 0.013603
1.17740 3.56367 15.73740 -0.009839 0.015765 -0.015487
1.53759 6.33913 14.56096 -0.011483 -0.004356 -0.027826
7.39183 4.23472 17.82421 -0.068880 -0.006367 -0.047275
5.11339 5.55488 17.94501 -0.251357 0.137061 -0.351379
0.94317 1.12583 2.52410 -0.000805 -0.005664 0.006138
1.88421 2.93589 1.71068 0.006861 -0.012289 0.020589
0.87289 5.99837 2.57787 -0.000513 -0.008558 0.011683
1.98471 7.71363 1.67129 0.001149 -0.009662 0.035464
5.71013 0.85173 2.54231 0.001297 -0.014829 -0.011592
6.65283 2.60701 1.68821 0.002097 -0.006587 0.026103
5.71277 5.72099 2.54868 0.005599 -0.007241 0.009050
6.70632 7.45709 1.67235 0.008029 -0.012036 0.031948
5.97649 2.26938 13.20107 0.003554 0.009735 -0.003503
0.79150 0.17781 14.48608 0.001890 0.012785 0.008026
7.50889 8.38904 16.30158 0.005718 0.038892 0.021889
1.42214 2.61415 15.75946 -0.000148 0.013418 -0.001982
1.03127 6.02510 15.33708 -0.013061 0.008948 -0.017227
8.08175 4.90376 17.96165 0.066829 -0.003468 0.003430
5.37309 5.43774 18.86301 0.163441 -0.079133 0.502530
3.62162 6.64525 16.47446 0.009968 -0.051440 -0.064913
-----------------------------------------------------------------------------------
total drift: -0.026606 -0.015476 0.018394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5847109122 eV
energy without entropy= -846.7341642874 energy(sigma->0) = -846.63452870
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.510 2.137
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.949 0.468 2.039
30 0.625 0.972 0.492 2.089
31 0.622 0.952 0.471 2.045
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.974 0.005 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.007 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.980 0.010 4.231
95 1.228 3.001 0.005 4.234
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.957 0.010 4.213
100 1.245 2.952 0.011 4.208
101 1.246 2.958 0.012 4.216
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.164
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.15 239.32 16.12 363.58
total amount of memory used by VASP MPI-rank0 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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): 1097.286
User time (sec): 889.329
System time (sec): 207.957
Elapsed time (sec): 1097.523
Maximum memory used (kb): 947412.
Average memory used (kb): N/A
Minor page faults: 358991
Major page faults: 0
Voluntary context switches: 23667