iterations/neb0_image09_iter77_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 2025.07.02 01:50:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 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 0.315 0.599 0.613- 39 1.62 94 1.62 51 1.63 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- 51 1.61 57 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.220 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.627 0.483 0.722- 95 1.63 92 1.65 100 1.65 101 1.65
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.352 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.370 0.688 0.559- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 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 0.870 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.547 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.201 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.673 0.574 0.666- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.619 0.673- 117 0.96 10 1.62
95 0.563 0.338 0.701- 30 1.61 31 1.63
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.156 0.650 0.621- 114 0.98 10 1.64
100 0.760 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.568 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.234 0.564- 96 0.98
111 0.080 0.018 0.618- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.146 0.270 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.831 0.504 0.767- 100 0.97
116 0.553 0.558 0.806- 101 0.97
117 0.371 0.679 0.703- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303421280 0.089936340 0.609440820
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340677690 0.350998170 0.537201790
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315066530 0.598785940 0.613357280
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338578970 0.842283470 0.538535290
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811172910 0.123542510 0.617279010
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831612120 0.354246470 0.536228660
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814710500 0.659150710 0.653767670
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834007470 0.857076160 0.545404890
0.964213590 0.390089290 0.650587830
0.542798860 0.219550130 0.653703840
0.626716140 0.483362920 0.722415980
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306017190 0.189047250 0.552786800
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352302740 0.442637960 0.595297810
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191344130 0.406052830 0.514567290
0.260968990 0.073721060 0.356579720
0.150050160 0.075102050 0.636827000
0.007642540 0.148162020 0.336411780
0.895558760 0.233000800 0.658033530
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370212000 0.688050580 0.558971140
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372098300 0.943955620 0.591947250
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180013740 0.870311840 0.520028530
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933003710 0.546675990 0.677331290
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780153810 0.201470990 0.556354320
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914164020 0.431156420 0.586324730
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699634210 0.437631610 0.514732920
0.752439570 0.100971920 0.360115750
0.666526030 0.100042680 0.652450930
0.501895550 0.189427200 0.338209490
0.393079610 0.149724780 0.663414540
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.821982430 0.719949910 0.587317390
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882934860 0.979389470 0.594092340
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686915460 0.909049270 0.519493320
0.769855280 0.625497020 0.360065400
0.672662760 0.574126380 0.665960080
0.513820880 0.684917630 0.334504850
0.399576180 0.619141700 0.672541170
0.562505710 0.337504810 0.700986920
0.542668110 0.278627900 0.587653070
0.834517390 0.784760050 0.699808840
0.121088930 0.366840720 0.671638020
0.156411290 0.650315120 0.620964080
0.760023670 0.435381110 0.761222460
0.523870680 0.568448270 0.766092870
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
0.612596950 0.233974940 0.563703690
0.080440220 0.018128980 0.618310140
0.772074020 0.862228120 0.696604090
0.146406330 0.269547900 0.672754890
0.104645370 0.619115420 0.654310130
0.831326930 0.503685150 0.766862910
0.552618980 0.557884020 0.805628390
0.370825230 0.679415840 0.702941660
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
0.30342128 0.08993634 0.60944082
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34067769 0.35099817 0.53720179
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31506653 0.59878594 0.61335728
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33857897 0.84228347 0.53853529
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81117291 0.12354251 0.61727901
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161212 0.35424647 0.53622866
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81471050 0.65915071 0.65376767
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83400747 0.85707616 0.54540489
0.96421359 0.39008929 0.65058783
0.54279886 0.21955013 0.65370384
0.62671614 0.48336292 0.72241598
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30601719 0.18904725 0.55278680
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35230274 0.44263796 0.59529781
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19134413 0.40605283 0.51456729
0.26096899 0.07372106 0.35657972
0.15005016 0.07510205 0.63682700
0.00764254 0.14816202 0.33641178
0.89555876 0.23300080 0.65803353
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37021200 0.68805058 0.55897114
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37209830 0.94395562 0.59194725
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18001374 0.87031184 0.52002853
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93300371 0.54667599 0.67733129
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78015381 0.20147099 0.55635432
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91416402 0.43115642 0.58632473
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69963421 0.43763161 0.51473292
0.75243957 0.10097192 0.36011575
0.66652603 0.10004268 0.65245093
0.50189555 0.18942720 0.33820949
0.39307961 0.14972478 0.66341454
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82198243 0.71994991 0.58731739
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88293486 0.97938947 0.59409234
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68691546 0.90904927 0.51949332
0.76985528 0.62549702 0.36006540
0.67266276 0.57412638 0.66596008
0.51382088 0.68491763 0.33450485
0.39957618 0.61914170 0.67254117
0.56250571 0.33750481 0.70098692
0.54266811 0.27862790 0.58765307
0.83451739 0.78476005 0.69980884
0.12108893 0.36684072 0.67163802
0.15641129 0.65031512 0.62096408
0.76002367 0.43538111 0.76122246
0.52387068 0.56844827 0.76609287
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
0.61259695 0.23397494 0.56370369
0.08044022 0.01812898 0.61831014
0.77207402 0.86222812 0.69660409
0.14640633 0.26954790 0.67275489
0.10464537 0.61911542 0.65431013
0.83132693 0.50368515 0.76686291
0.55261898 0.55788402 0.80562839
0.37082523 0.67941584 0.70294166
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95663405 0.87636848 14.27778451
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31967243 3.42023849 12.58539163
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07010909 5.83476181 14.36953808
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29922183 8.20747966 12.61663244
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90432841 1.20383775 14.46141512
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10349461 3.45189096 12.56259345
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93879982 6.42297545 15.31625977
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12683567 8.35162437 12.77757123
9.39560577 3.80115487 15.24176349
5.28920579 2.13936672 15.31476438
6.10692262 4.71004297 16.92453041
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98192942 1.84213690 12.95051226
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43295064 4.31320593 13.94644660
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86451843 3.95670871 12.05511781
2.54296535 0.71836160 8.35383557
1.46213678 0.73181841 14.91937917
0.07447136 1.44373813 7.88134753
8.72661114 2.27043436 15.41619897
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60746420 6.70458503 13.09539700
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62584491 9.19820563 13.86795075
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75411149 8.48059707 12.18306199
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09148671 5.32698578 15.86830072
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60206837 1.96319780 13.03409098
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90790674 4.20132613 13.73622815
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81745963 4.26442245 12.05899814
7.33201195 0.98390270 8.43667655
6.49484292 0.97484789 15.28541160
4.89063085 1.84583925 7.92346370
3.83029351 1.45896617 15.54226355
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00965983 7.01542231 13.75948387
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60359981 9.54348440 13.91820523
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69352406 8.85806698 12.17052326
7.50171620 6.09504312 8.43549697
6.55464119 5.59447117 15.60189965
5.00683508 6.67405656 7.83667258
3.89359816 6.03311485 15.75607932
5.48123564 3.28875487 16.42249725
5.28793172 2.71503942 13.76734807
8.13180449 7.64695305 16.39489756
1.17992928 3.57461336 15.73492061
1.52412166 6.33687863 14.54774776
7.40591385 4.24249286 17.83367620
5.10476354 5.53914185 17.94777861
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
5.96934071 2.27992669 13.20626966
0.78383524 0.17665458 14.48557210
7.52333631 8.40182671 16.31981771
1.42663013 2.62656099 15.76108628
1.01969797 6.03285877 15.32896835
8.10071563 4.90806928 17.96581886
5.38489618 5.43620041 18.87400412
3.61343971 6.62044536 16.46829227
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4223972E+04 (-0.2387675E+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 = 46144.05487125
-Hartree energ DENC = -76249.46513538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92477494
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00865869
eigenvalues EBANDS = -1943.61104418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.97204173 eV
energy without entropy = 4223.96338303 energy(sigma->0) = 4223.96915549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654340E+04 (-0.4555842E+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 = 46144.05487125
-Hartree energ DENC = -76249.46513538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92477494
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02041436
eigenvalues EBANDS = -6597.96232835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.36748677 eV
energy without entropy = -430.38790113 energy(sigma->0) = -430.37429156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126598E+03 (-0.5104971E+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 = 46144.05487125
-Hartree energ DENC = -76249.46513538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92477494
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18953472
eigenvalues EBANDS = -7110.79126914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02730721 eV
energy without entropy = -943.21684193 energy(sigma->0) = -943.09048545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222486E+02 (-0.1217987E+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 = 46144.05487125
-Hartree energ DENC = -76249.46513538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92477494
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19340837
eigenvalues EBANDS = -7123.02000304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25216745 eV
energy without entropy = -955.44557582 energy(sigma->0) = -955.31663691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4024805E+00 (-0.4019474E+00)
number of electron 560.0000398 magnetization
augmentation part 51.8806240 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81199E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -76249.46513538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92477494
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19324450
eigenvalues EBANDS = -7123.42231967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65464795 eV
energy without entropy = -955.84789245 energy(sigma->0) = -955.71906278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080179E+03 (-0.4716589E+02)
number of electron 560.0000336 magnetization
augmentation part 42.2397798 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -77572.75385351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78439950
PAW double counting = 45909.13980641 -45512.50750323
entropy T*S EENTRO = 0.06454288
eigenvalues EBANDS = -5752.13615551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63672120 eV
energy without entropy = -847.70126409 energy(sigma->0) = -847.65823550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5486307E+00 (-0.1466642E+01)
number of electron 560.0000334 magnetization
augmentation part 41.5576110 magnetization
Broyden mixing:
rms(total) = 0.14747E+01 rms(broyden)= 0.14744E+01
rms(prec ) = 0.15049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
1.2829 1.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -77792.25881950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93148028
PAW double counting = 65541.58420793 -65144.63175141
entropy T*S EENTRO = 0.10665731
eigenvalues EBANDS = -5543.59190735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08809050 eV
energy without entropy = -847.19474780 energy(sigma->0) = -847.12364293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3480613E+00 (-0.1639613E+00)
number of electron 560.0000336 magnetization
augmentation part 41.7744145 magnetization
Broyden mixing:
rms(total) = 0.60702E+00 rms(broyden)= 0.60694E+00
rms(prec ) = 0.62560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
1.0713 1.0713 2.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -77907.28789449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95784061
PAW double counting = 75815.25288613 -75418.33113235
entropy T*S EENTRO = 0.05264553
eigenvalues EBANDS = -5432.15641686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74002917 eV
energy without entropy = -846.79267471 energy(sigma->0) = -846.75757768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.9566776E-01 (-0.6731554E-01)
number of electron 560.0000336 magnetization
augmentation part 41.7027961 magnetization
Broyden mixing:
rms(total) = 0.13335E+00 rms(broyden)= 0.13321E+00
rms(prec ) = 0.14760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
2.4658 1.1593 1.1198 0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78027.61395295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25443375
PAW double counting = 83052.37083531 -82656.01284135
entropy T*S EENTRO = 0.07729658
eigenvalues EBANDS = -5316.49217500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64436141 eV
energy without entropy = -846.72165799 energy(sigma->0) = -846.67012694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1903062E-01 (-0.1601445E-01)
number of electron 560.0000336 magnetization
augmentation part 41.6689565 magnetization
Broyden mixing:
rms(total) = 0.13527E+00 rms(broyden)= 0.13478E+00
rms(prec ) = 0.15854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
2.4781 1.2920 1.0415 0.9018 0.4594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78056.83403612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16339826
PAW double counting = 83204.62663523 -82808.27086450
entropy T*S EENTRO = 0.12089260
eigenvalues EBANDS = -5288.20339850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62533079 eV
energy without entropy = -846.74622339 energy(sigma->0) = -846.66562832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.1866853E-01 (-0.9615108E-02)
number of electron 560.0000335 magnetization
augmentation part 41.6650244 magnetization
Broyden mixing:
rms(total) = 0.11004E+00 rms(broyden)= 0.10934E+00
rms(prec ) = 0.12268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.5330 1.2425 1.0870 0.9262 0.9262 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78064.21121300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26879042
PAW double counting = 83092.73028204 -82696.34270392
entropy T*S EENTRO = 0.13341976
eigenvalues EBANDS = -5280.95727981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60666226 eV
energy without entropy = -846.74008202 energy(sigma->0) = -846.65113551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.3927357E-02 (-0.1091904E-01)
number of electron 560.0000336 magnetization
augmentation part 41.6716656 magnetization
Broyden mixing:
rms(total) = 0.70873E-01 rms(broyden)= 0.70492E-01
rms(prec ) = 0.91098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.5466 1.8217 1.0146 1.0146 1.0019 0.4932 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78075.23383052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40004862
PAW double counting = 83055.38362097 -82658.95571739
entropy T*S EENTRO = 0.13466602
eigenvalues EBANDS = -5270.10356485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60273490 eV
energy without entropy = -846.73740092 energy(sigma->0) = -846.64762357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.3077948E-02 (-0.1415292E-01)
number of electron 560.0000335 magnetization
augmentation part 41.6724637 magnetization
Broyden mixing:
rms(total) = 0.10228E+00 rms(broyden)= 0.10157E+00
rms(prec ) = 0.12670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
2.5681 1.5150 1.0822 1.0822 1.0638 0.4764 0.3565 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78087.59745495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54421923
PAW double counting = 82762.18643188 -82365.69669264
entropy T*S EENTRO = 0.14147541
eigenvalues EBANDS = -5257.94967813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59965695 eV
energy without entropy = -846.74113237 energy(sigma->0) = -846.64681542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.1323467E-01 (-0.7123723E-02)
number of electron 560.0000335 magnetization
augmentation part 41.6696261 magnetization
Broyden mixing:
rms(total) = 0.30758E-01 rms(broyden)= 0.29794E-01
rms(prec ) = 0.42820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.4773 2.3354 1.0200 1.0200 1.0303 1.0303 0.3876 0.3876 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78091.98925404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57749011
PAW double counting = 82803.71057096 -82407.22251110
entropy T*S EENTRO = 0.14210883
eigenvalues EBANDS = -5253.57686928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58642228 eV
energy without entropy = -846.72853111 energy(sigma->0) = -846.63379189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.7327110E-03 (-0.2339306E-02)
number of electron 560.0000335 magnetization
augmentation part 41.6681150 magnetization
Broyden mixing:
rms(total) = 0.48051E-01 rms(broyden)= 0.47825E-01
rms(prec ) = 0.65020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
2.5456 2.5456 1.0104 1.0104 1.0526 1.0526 0.7167 0.5217 0.3616 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78108.07294756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69585516
PAW double counting = 82546.14971139 -82149.60913416
entropy T*S EENTRO = 0.14646015
eigenvalues EBANDS = -5237.66914222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58715499 eV
energy without entropy = -846.73361513 energy(sigma->0) = -846.63597504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.2548430E-02 (-0.9239079E-03)
number of electron 560.0000335 magnetization
augmentation part 41.6653449 magnetization
Broyden mixing:
rms(total) = 0.31448E-01 rms(broyden)= 0.31357E-01
rms(prec ) = 0.41216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
2.5739 2.5739 1.1519 1.1519 1.0740 1.0740 0.8422 0.4790 0.4790 0.3729
0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78118.87455880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75414755
PAW double counting = 82479.36444329 -82082.80137147
entropy T*S EENTRO = 0.14671510
eigenvalues EBANDS = -5226.94602448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58460656 eV
energy without entropy = -846.73132166 energy(sigma->0) = -846.63351159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1954206E-03 (-0.4343805E-03)
number of electron 560.0000335 magnetization
augmentation part 41.6674254 magnetization
Broyden mixing:
rms(total) = 0.17414E-01 rms(broyden)= 0.17257E-01
rms(prec ) = 0.22561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.6807 2.4788 1.2126 1.2126 1.1042 1.1042 0.8923 0.5480 0.5480 0.4722
0.3667 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78125.83011063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76670437
PAW double counting = 82477.57166614 -82080.99728539
entropy T*S EENTRO = 0.14722260
eigenvalues EBANDS = -5220.01504131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58480198 eV
energy without entropy = -846.73202458 energy(sigma->0) = -846.63387618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1434019E-02 (-0.1950833E-03)
number of electron 560.0000335 magnetization
augmentation part 41.6678501 magnetization
Broyden mixing:
rms(total) = 0.11045E-01 rms(broyden)= 0.10977E-01
rms(prec ) = 0.15783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
3.0189 2.5417 1.3658 1.3658 1.1304 1.1304 0.8019 0.8019 0.6868 0.5487
0.4487 0.3700 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78131.58212098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78214093
PAW double counting = 82491.21698408 -82094.63849353
entropy T*S EENTRO = 0.14859956
eigenvalues EBANDS = -5214.28538830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58623600 eV
energy without entropy = -846.73483555 energy(sigma->0) = -846.63576918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3110474E-02 (-0.2093021E-03)
number of electron 560.0000335 magnetization
augmentation part 41.6674965 magnetization
Broyden mixing:
rms(total) = 0.99990E-02 rms(broyden)= 0.99395E-02
rms(prec ) = 0.14160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
3.5243 2.5707 1.5430 1.3260 1.3260 1.0983 0.9327 0.9327 0.6448 0.6448
0.4643 0.4643 0.3668 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78140.66920689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81713669
PAW double counting = 82483.01751638 -82086.43138263
entropy T*S EENTRO = 0.15029184
eigenvalues EBANDS = -5205.24574410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58934647 eV
energy without entropy = -846.73963831 energy(sigma->0) = -846.63944375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2947177E-02 (-0.1230011E-03)
number of electron 560.0000335 magnetization
augmentation part 41.6669080 magnetization
Broyden mixing:
rms(total) = 0.72799E-02 rms(broyden)= 0.72662E-02
rms(prec ) = 0.91647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
3.7985 2.6077 2.1943 1.0971 1.0971 1.1014 1.1014 1.0693 0.7187 0.7187
0.5184 0.5184 0.4306 0.3691 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78146.85132013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83135342
PAW double counting = 82502.71134572 -82106.12530037
entropy T*S EENTRO = 0.15027697
eigenvalues EBANDS = -5199.08069151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59229365 eV
energy without entropy = -846.74257062 energy(sigma->0) = -846.64238597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1885471E-02 (-0.6090994E-04)
number of electron 560.0000335 magnetization
augmentation part 41.6669367 magnetization
Broyden mixing:
rms(total) = 0.60548E-02 rms(broyden)= 0.59995E-02
rms(prec ) = 0.77998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
4.1079 2.6106 2.2137 1.2395 1.2395 1.1045 1.1045 1.0352 0.7421 0.7421
0.6843 0.5631 0.5631 0.4453 0.3685 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78149.98073552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83474725
PAW double counting = 82524.13049497 -82127.54785869
entropy T*S EENTRO = 0.15007163
eigenvalues EBANDS = -5195.95294101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59417912 eV
energy without entropy = -846.74425075 energy(sigma->0) = -846.64420300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1385461E-02 (-0.2942053E-04)
number of electron 560.0000335 magnetization
augmentation part 41.6665410 magnetization
Broyden mixing:
rms(total) = 0.46153E-02 rms(broyden)= 0.46123E-02
rms(prec ) = 0.57363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
5.3594 2.6518 2.2645 1.4219 1.4219 0.9481 0.9481 1.0153 0.9906 0.9906
0.6955 0.6955 0.5295 0.5295 0.4422 0.3686 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78152.21803073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84187220
PAW double counting = 82528.64325907 -82132.06351287
entropy T*S EENTRO = 0.15044022
eigenvalues EBANDS = -5193.72163471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59556458 eV
energy without entropy = -846.74600480 energy(sigma->0) = -846.64571132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1070582E-02 (-0.1334254E-04)
number of electron 560.0000335 magnetization
augmentation part 41.6662418 magnetization
Broyden mixing:
rms(total) = 0.24121E-02 rms(broyden)= 0.23860E-02
rms(prec ) = 0.29495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
6.1794 2.6652 2.5446 1.3670 1.3670 1.3725 1.0130 1.0130 1.0119 0.7515
0.7515 0.7940 0.7940 0.5405 0.5405 0.4432 0.3686 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78154.13826618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84480462
PAW double counting = 82530.56135249 -82133.98248192
entropy T*S EENTRO = 0.15049101
eigenvalues EBANDS = -5191.80457743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59663516 eV
energy without entropy = -846.74712618 energy(sigma->0) = -846.64679883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.5572512E-03 (-0.9708686E-05)
number of electron 560.0000335 magnetization
augmentation part 41.6662274 magnetization
Broyden mixing:
rms(total) = 0.15808E-02 rms(broyden)= 0.15695E-02
rms(prec ) = 0.19533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
6.7796 2.7305 2.4852 2.1040 1.1732 1.1732 1.1901 1.1901 0.9265 0.9265
0.9295 0.7157 0.7157 0.2172 0.6221 0.5557 0.5557 0.3685 0.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78154.72128948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84215756
PAW double counting = 82535.70754892 -82139.12954444
entropy T*S EENTRO = 0.15020649
eigenvalues EBANDS = -5191.21831371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59719241 eV
energy without entropy = -846.74739890 energy(sigma->0) = -846.64726124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.3105655E-03 (-0.3739798E-05)
number of electron 560.0000335 magnetization
augmentation part 41.6664995 magnetization
Broyden mixing:
rms(total) = 0.11805E-02 rms(broyden)= 0.11767E-02
rms(prec ) = 0.13191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
7.0011 3.0039 2.5034 1.8380 1.6439 1.0941 1.0941 1.0794 1.0794 1.0185
1.0185 0.7139 0.7139 0.7002 0.7002 0.2172 0.5408 0.5408 0.3685 0.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78155.01220985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84062320
PAW double counting = 82534.35707897 -82137.77859689
entropy T*S EENTRO = 0.15014168
eigenvalues EBANDS = -5190.92658234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59750298 eV
energy without entropy = -846.74764466 energy(sigma->0) = -846.64755021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1164615E-03 (-0.8450514E-06)
number of electron 560.0000335 magnetization
augmentation part 41.6663855 magnetization
Broyden mixing:
rms(total) = 0.99450E-03 rms(broyden)= 0.99297E-03
rms(prec ) = 0.12395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
7.2960 3.1960 2.5613 1.9380 1.9380 1.2675 1.2675 1.0979 1.0979 0.9373
0.9373 0.7342 0.7342 0.8129 0.8129 0.7379 0.2172 0.5457 0.5457 0.3685
0.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78155.07351760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84120080
PAW double counting = 82535.27079406 -82138.69299833
entropy T*S EENTRO = 0.15007136
eigenvalues EBANDS = -5190.86521197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59761944 eV
energy without entropy = -846.74769080 energy(sigma->0) = -846.64764323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7841113E-04 (-0.1126384E-05)
number of electron 560.0000335 magnetization
augmentation part 41.6663166 magnetization
Broyden mixing:
rms(total) = 0.34778E-03 rms(broyden)= 0.34285E-03
rms(prec ) = 0.44298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
7.7191 3.6439 2.4597 2.4597 1.6411 1.6411 1.2364 1.2364 0.9565 0.9565
0.9863 0.9863 0.7322 0.7322 0.8612 0.7846 0.7846 0.2172 0.5453 0.5453
0.3685 0.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78155.17196112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84207363
PAW double counting = 82535.45051857 -82138.87278485
entropy T*S EENTRO = 0.15010159
eigenvalues EBANDS = -5190.76768791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59769785 eV
energy without entropy = -846.74779944 energy(sigma->0) = -846.64773172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4108803E-04 (-0.4160452E-06)
number of electron 560.0000335 magnetization
augmentation part 41.6663164 magnetization
Broyden mixing:
rms(total) = 0.37611E-03 rms(broyden)= 0.37365E-03
rms(prec ) = 0.42862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
7.9228 3.8351 2.5746 2.5746 1.6107 1.6107 1.3272 1.3272 1.0784 1.0784
0.9448 0.9448 0.7337 0.7337 0.8602 0.8602 0.7371 0.7371 0.2172 0.5450
0.5450 0.3685 0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78155.17463615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84179326
PAW double counting = 82534.01549230 -82137.43749607
entropy T*S EENTRO = 0.15005662
eigenvalues EBANDS = -5190.76499113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59773894 eV
energy without entropy = -846.74779556 energy(sigma->0) = -846.64775781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.8526891E-05 (-0.1918623E-06)
number of electron 560.0000335 magnetization
augmentation part 41.6663164 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.05487125
-Hartree energ DENC = -78155.17635982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84167061
PAW double counting = 82533.70545271 -82137.12735507
entropy T*S EENTRO = 0.15001658
eigenvalues EBANDS = -5190.76321473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59774747 eV
energy without entropy = -846.74776404 energy(sigma->0) = -846.64775299
--------------------------------------------------------------------------------------------------------
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 -90.0911 2 -90.1097 3 -90.1570 4 -89.9212 5 -89.9660
6 -90.1056 7 -90.2665 8 -90.0496 9 -90.0651 10 -89.6007
11 -89.9208 12 -90.2176 13 -90.1034 14 -90.0071 15 -90.2156
16 -90.0711 17 -90.9598 18 -89.9250 19 -90.1850 20 -90.0746
21 -90.2499 22 -90.0103 23 -89.9985 24 -90.5332 25 -89.9260
26 -90.3287 27 -90.0863 28 -91.0813 29 -90.6508 30 -90.4070
31 -90.1211 32 -75.4754 33 -76.0745 34 -75.9853 35 -76.0179
36 -76.4697 37 -75.9481 38 -75.9801 39 -75.6514 40 -75.9872
41 -76.1334 42 -76.0083 43 -75.7394 44 -75.9707 45 -76.2433
46 -75.9467 47 -76.4808 48 -75.4582 49 -75.9378 50 -75.9403
51 -75.8403 52 -76.4564 53 -76.0716 54 -75.9969 55 -76.1148
56 -75.9947 57 -76.0799 58 -76.0045 59 -76.1577 60 -75.9413
61 -75.9122 62 -76.3362 63 -75.4642 64 -76.2524 65 -75.9475
66 -76.7067 67 -76.5028 68 -76.1999 69 -75.9485 70 -76.3793
71 -76.0073 72 -76.1960 73 -76.0008 74 -76.3381 75 -76.0115
76 -76.4997 77 -76.0610 78 -76.1983 79 -75.4625 80 -75.8746
81 -75.9294 82 -76.3747 83 -76.5077 84 -75.9859 85 -75.9787
86 -76.7184 87 -76.0176 88 -76.3224 89 -76.0136 90 -76.2472
91 -75.9476 92 -76.0203 93 -75.9598 94 -75.7167 95 -76.2789
96 -76.2062 97 -76.1399 98 -76.1480 99 -75.7379 100 -75.8216
101 -75.9129 102 -38.9553 103 -40.7006 104 -38.9685 105 -40.6795
106 -38.9375 107 -40.7281 108 -38.9560 109 -40.7341 110 -40.1954
111 -40.2186 112 -40.4015 113 -40.0142 114 -39.7646 115 -40.1488
116 -40.2254 117 -40.0497
E-fermi : -2.3058 XC(G=0): -6.1317 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1949 2.00000
2 -21.6812 2.00000
3 -21.6178 2.00000
4 -21.5239 2.00000
5 -21.4975 2.00000
6 -21.3768 2.00000
7 -21.3739 2.00000
8 -21.3466 2.00000
9 -21.3161 2.00000
10 -21.2807 2.00000
11 -21.2682 2.00000
12 -21.2507 2.00000
13 -21.1730 2.00000
14 -21.1094 2.00000
15 -21.0035 2.00000
16 -20.9639 2.00000
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20 -20.7926 2.00000
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23 -20.7492 2.00000
24 -20.6889 2.00000
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27 -20.4434 2.00000
28 -20.4006 2.00000
29 -20.3410 2.00000
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31 -20.3092 2.00000
32 -20.2759 2.00000
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35 -20.1484 2.00000
36 -20.1169 2.00000
37 -20.1015 2.00000
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40 -20.0222 2.00000
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55 -19.6674 2.00000
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57 -19.6599 2.00000
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60 -19.6364 2.00000
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63 -19.6150 2.00000
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67 -19.5587 2.00000
68 -19.5493 2.00000
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79 -10.6220 2.00000
80 -10.4835 2.00000
81 -10.3282 2.00000
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83 -9.9515 2.00000
84 -9.8834 2.00000
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86 -9.7659 2.00000
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91 -9.5575 2.00000
92 -9.2337 2.00000
93 -9.0007 2.00000
94 -8.8995 2.00000
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98 -8.7214 2.00000
99 -8.6176 2.00000
100 -8.5678 2.00000
101 -8.5360 2.00000
102 -8.4977 2.00000
103 -8.4084 2.00000
104 -8.3490 2.00000
105 -8.2949 2.00000
106 -8.2281 2.00000
107 -8.1391 2.00000
108 -8.1196 2.00000
109 -8.0315 2.00000
110 -8.0187 2.00000
111 -8.0111 2.00000
112 -7.9876 2.00000
113 -7.9002 2.00000
114 -7.8798 2.00000
115 -7.8722 2.00000
116 -7.8328 2.00000
117 -7.8157 2.00000
118 -7.7996 2.00000
119 -7.7438 2.00000
120 -7.7173 2.00000
121 -7.6934 2.00000
122 -7.6465 2.00000
123 -7.6447 2.00000
124 -7.6033 2.00000
125 -7.5544 2.00000
126 -7.5299 2.00000
127 -7.5092 2.00000
128 -7.4754 2.00000
129 -7.4612 2.00000
130 -7.4207 2.00000
131 -7.3982 2.00000
132 -7.3958 2.00000
133 -7.3420 2.00000
134 -7.3317 2.00000
135 -7.3293 2.00000
136 -7.2397 2.00000
137 -7.1880 2.00000
138 -7.1702 2.00000
139 -6.9659 2.00000
140 -6.8656 2.00000
141 -6.7145 2.00000
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143 -6.0580 2.00000
144 -5.8104 2.00000
145 -5.7393 2.00000
146 -5.6617 2.00000
147 -5.6597 2.00000
148 -5.5842 2.00000
149 -5.4966 2.00000
150 -5.4630 2.00000
151 -5.4201 2.00000
152 -5.4032 2.00000
153 -5.3811 2.00000
154 -5.3462 2.00000
155 -5.3307 2.00000
156 -5.2841 2.00000
157 -5.2697 2.00000
158 -5.2676 2.00000
159 -5.2409 2.00000
160 -5.2139 2.00000
161 -5.1903 2.00000
162 -5.1525 2.00000
163 -5.1346 2.00000
164 -5.1223 2.00000
165 -5.1046 2.00000
166 -5.0831 2.00000
167 -5.0273 2.00000
168 -4.9908 2.00000
169 -4.9566 2.00000
170 -4.9286 2.00000
171 -4.9038 2.00000
172 -4.8844 2.00000
173 -4.8697 2.00000
174 -4.8304 2.00000
175 -4.8218 2.00000
176 -4.8059 2.00000
177 -4.7797 2.00000
178 -4.7540 2.00000
179 -4.7072 2.00000
180 -4.6990 2.00000
181 -4.6663 2.00000
182 -4.6420 2.00000
183 -4.6341 2.00000
184 -4.6165 2.00000
185 -4.5795 2.00000
186 -4.5605 2.00000
187 -4.5412 2.00000
188 -4.5344 2.00000
189 -4.5328 2.00000
190 -4.5121 2.00000
191 -4.4908 2.00000
192 -4.4419 2.00000
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194 -4.4118 2.00000
195 -4.4011 2.00000
196 -4.3919 2.00000
197 -4.3470 2.00000
198 -4.3346 2.00000
199 -4.3239 2.00000
200 -4.2727 2.00000
201 -4.2459 2.00000
202 -4.2057 2.00000
203 -4.1788 2.00000
204 -4.1557 2.00000
205 -4.1415 2.00000
206 -4.1254 2.00000
207 -4.1100 2.00000
208 -4.0759 2.00000
209 -4.0609 2.00000
210 -4.0428 2.00000
211 -4.0341 2.00000
212 -4.0169 2.00000
213 -3.9746 2.00000
214 -3.9027 2.00000
215 -3.8821 2.00000
216 -3.8635 2.00000
217 -3.8364 2.00000
218 -3.8056 2.00000
219 -3.7805 2.00000
220 -3.7686 2.00000
221 -3.7577 2.00000
222 -3.7291 2.00000
223 -3.7081 2.00000
224 -3.6831 2.00000
225 -3.6562 2.00000
226 -3.6239 2.00000
227 -3.6115 2.00000
228 -3.5908 2.00000
229 -3.5889 2.00000
230 -3.5701 2.00000
231 -3.5576 2.00000
232 -3.5496 2.00000
233 -3.5376 2.00000
234 -3.4831 2.00000
235 -3.4739 2.00000
236 -3.4205 2.00000
237 -3.4103 2.00000
238 -3.4003 2.00000
239 -3.3738 2.00000
240 -3.3640 2.00000
241 -3.3566 2.00000
242 -3.3138 2.00000
243 -3.2943 2.00000
244 -3.2728 2.00000
245 -3.2470 2.00000
246 -3.2137 2.00000
247 -3.1902 2.00000
248 -3.1645 2.00000
249 -3.1528 2.00000
250 -3.1472 2.00000
251 -3.1214 2.00000
252 -3.1003 2.00000
253 -3.0784 2.00000
254 -3.0451 2.00000
255 -3.0167 2.00001
256 -3.0012 2.00001
257 -2.9938 2.00001
258 -2.9613 2.00004
259 -2.9580 2.00004
260 -2.9410 2.00007
261 -2.9301 2.00009
262 -2.8998 2.00022
263 -2.8806 2.00037
264 -2.8552 2.00071
265 -2.8487 2.00084
266 -2.8036 2.00243
267 -2.7516 2.00713
268 -2.7313 2.01037
269 -2.6940 2.01926
270 -2.6624 2.03019
271 -2.6566 2.03249
272 -2.6054 2.05546
273 -2.5542 2.07083
274 -2.5467 2.07079
275 -2.5043 2.04868
276 -2.4888 2.02786
277 -2.4569 1.95573
278 -2.4312 1.86376
279 -2.4053 1.73755
280 -2.3959 1.68375
281 2.6942 -0.00000
282 3.1095 0.00000
283 3.6545 0.00000
284 4.0486 0.00000
285 4.3654 0.00000
286 4.3840 0.00000
287 4.4660 0.00000
288 4.5779 0.00000
289 4.6601 0.00000
290 4.8583 0.00000
291 4.9912 0.00000
292 5.0777 0.00000
293 5.1053 0.00000
294 5.2575 0.00000
295 5.2965 0.00000
296 5.3501 0.00000
297 5.3953 0.00000
298 5.4544 0.00000
299 5.5110 0.00000
300 5.5543 0.00000
301 5.5780 0.00000
302 5.7371 0.00000
303 5.7854 0.00000
304 5.8257 0.00000
305 5.8825 0.00000
306 5.9591 0.00000
307 6.0284 0.00000
308 6.1284 0.00000
309 6.1470 0.00000
310 6.2370 0.00000
311 6.2420 0.00000
312 6.2787 0.00000
313 6.3305 0.00000
314 6.3782 0.00000
315 6.4266 0.00000
316 6.4398 0.00000
317 6.4766 0.00000
318 6.4996 0.00000
319 6.5512 0.00000
320 6.5697 0.00000
321 6.6183 0.00000
322 6.6298 0.00000
323 6.6399 0.00000
324 6.7100 0.00000
325 6.7310 0.00000
326 6.7854 0.00000
327 6.7954 0.00000
328 6.8195 0.00000
329 6.8574 0.00000
330 6.8954 0.00000
331 6.9237 0.00000
332 6.9453 0.00000
333 6.9564 0.00000
334 7.0077 0.00000
335 7.0225 0.00000
336 7.0731 0.00000
337 7.1049 0.00000
338 7.1208 0.00000
339 7.1287 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1758 2.00000
2 -21.7157 2.00000
3 -21.5862 2.00000
4 -21.5279 2.00000
5 -21.4600 2.00000
6 -21.4468 2.00000
7 -21.4056 2.00000
8 -21.3387 2.00000
9 -21.2793 2.00000
10 -21.2578 2.00000
11 -21.2324 2.00000
12 -21.1893 2.00000
13 -21.1521 2.00000
14 -21.1381 2.00000
15 -21.1216 2.00000
16 -21.0817 2.00000
17 -21.0258 2.00000
18 -20.9723 2.00000
19 -20.7869 2.00000
20 -20.7715 2.00000
21 -20.7382 2.00000
22 -20.7151 2.00000
23 -20.6595 2.00000
24 -20.6211 2.00000
25 -20.4965 2.00000
26 -20.4776 2.00000
27 -20.4480 2.00000
28 -20.4258 2.00000
29 -20.4106 2.00000
30 -20.3682 2.00000
31 -20.2685 2.00000
32 -20.2347 2.00000
33 -20.1750 2.00000
34 -20.1605 2.00000
35 -20.1520 2.00000
36 -20.1434 2.00000
37 -20.1212 2.00000
38 -20.0607 2.00000
39 -20.0358 2.00000
40 -20.0168 2.00000
41 -19.9784 2.00000
42 -19.9387 2.00000
43 -19.9079 2.00000
44 -19.8871 2.00000
45 -19.8702 2.00000
46 -19.8579 2.00000
47 -19.8314 2.00000
48 -19.8237 2.00000
49 -19.7799 2.00000
50 -19.7729 2.00000
51 -19.7536 2.00000
52 -19.7218 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57540.98896 57672.85359-69069.97674 33.94750 286.98296 -221.81600
Hartree 67670.99237 67405.78075-56921.55856 38.40287 279.01717 -106.27679
E(xc) -2611.28655 -2609.22380 -2610.97156 0.89915 -0.07574 -0.51448
Local ************************118099.51978 -47.19027 -567.22343 287.81168
n-local -801.92992 -794.30141 -778.27563 -8.65210 -1.17684 -2.04250
augment 337.12898 330.75554 328.80529 -0.50922 0.23826 2.71161
Kinetic 10562.88809 10460.52358 10427.46997 -10.37394 2.48431 41.06900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2779534 -24.8382601 -41.3902378 6.5239921 0.2466822 0.9425251
in kB -11.0038181 -17.8895491 -29.8109726 4.6988507 0.1776708 0.6788458
external PRESSURE = -19.5681133 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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-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.542E-03 -.186E-03 -.189E-02
-.621E+02 -.105E+03 -.482E+03 0.703E+02 0.130E+03 0.476E+03 -.811E+01 -.243E+02 0.533E+01 -.121E-02 -.600E-03 -.668E-03
-.733E-01 0.700E+02 0.696E+03 0.493E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.412E-03 -.229E-03 0.688E-05
0.893E+01 0.618E+02 -.125E+03 -.131E+02 -.775E+02 0.111E+03 0.531E+01 0.154E+02 0.123E+02 -.162E-02 -.574E-03 -.247E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.577E-03 -.330E-03 0.358E-03
-.224E+01 -.147E+03 -.322E+03 -.489E+01 0.168E+03 0.336E+03 0.714E+01 -.211E+02 -.140E+02 0.122E-03 -.134E-04 -.258E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.997E-03 -.116E-03 -.253E-02
0.227E+02 0.223E+03 -.891E+03 -.290E+02 -.247E+03 0.906E+03 0.636E+01 0.240E+02 -.147E+02 0.506E-03 0.165E-03 0.490E-03
-.146E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.207E-03 -.266E-04 -.278E-02
0.815E+02 0.119E+03 -.991E+03 -.943E+02 -.122E+03 0.102E+04 0.128E+02 0.257E+01 -.287E+02 0.510E-03 0.114E-03 0.179E-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 -.157E-03 -.172E-03 0.318E-02
0.443E+02 -.574E+02 -.112E+03 -.555E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.299E-03 0.265E-03 -.343E-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 -.551E-03 0.269E-03 -.115E-02
0.123E+02 0.349E+01 -.492E+03 -.136E+02 -.181E+02 0.481E+03 0.126E+01 0.147E+02 0.107E+02 -.715E-03 0.334E-03 -.138E-02
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.467E-03 0.119E-02 0.240E-02
-.606E+02 -.363E+02 0.808E+02 0.757E+02 0.483E+02 -.938E+02 -.151E+02 -.119E+02 0.129E+02 -.414E-03 0.231E-03 -.318E-02
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.515E-03 0.200E-03 -.204E-02
-.106E+03 0.607E+02 -.643E+03 0.125E+03 -.686E+02 0.651E+03 -.185E+02 0.790E+01 -.767E+01 -.767E-03 0.439E-03 -.904E-03
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.410E-03 0.440E-03 -.164E-03
0.486E+02 0.641E+02 -.180E+03 -.626E+02 -.773E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.111E-02 0.424E-03 -.247E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.882E-03 0.323E-03 -.136E-03
0.276E+02 0.170E+02 -.390E+03 -.378E+02 -.104E+02 0.402E+03 0.102E+02 -.657E+01 -.122E+02 0.301E-05 0.264E-03 -.244E-02
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.108E-02 0.433E-04 -.253E-02
0.890E+02 -.115E+03 -.653E+03 -.109E+03 0.116E+03 0.634E+03 0.197E+02 -.671E+00 0.191E+02 0.134E-02 -.625E-03 0.551E-03
-.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.460E-05 0.297E-03 -.264E-02
0.185E+02 -.125E+03 -.860E+03 0.100E+02 0.104E+03 0.860E+03 -.285E+02 0.207E+02 0.365E+00 0.250E-03 0.282E-04 0.196E-02
0.852E+02 0.918E+02 -.918E+03 -.944E+02 -.954E+02 0.932E+03 0.925E+01 0.356E+01 -.141E+02 0.596E-03 -.108E-02 0.225E-02
0.134E+02 -.233E+02 -.509E+03 -.343E+02 0.496E+02 0.502E+03 0.209E+02 -.262E+02 0.682E+01 0.170E-02 -.887E-03 -.969E-03
-.779E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.970E+03 -.287E+02 0.611E+01 -.253E+02 -.318E-03 0.311E-03 0.111E-02
-.119E+03 0.670E+01 -.920E+03 0.142E+03 0.242E+02 0.930E+03 -.229E+02 -.309E+02 -.102E+02 -.892E-03 -.114E-02 0.226E-02
0.717E+02 -.146E+03 -.680E+03 -.835E+02 0.167E+03 0.653E+03 0.118E+02 -.218E+02 0.269E+02 -.142E-02 0.394E-03 0.495E-04
-.111E+03 0.107E+03 -.920E+03 0.108E+03 -.144E+03 0.932E+03 0.283E+01 0.365E+02 -.119E+02 0.537E-03 -.119E-02 0.262E-02
0.154E+03 -.134E+03 -.845E+03 -.185E+03 0.154E+03 0.828E+03 0.309E+02 -.200E+02 0.170E+02 0.482E-03 -.918E-03 0.330E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.500E-04 -.393E-03 0.172E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.911E-04 -.153E-03 0.403E-03
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.729E-05 -.900E-04 0.307E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.959E-04 0.131E-03 0.417E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.167E-03 -.442E-03 0.301E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.466E-04 -.183E-03 0.439E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.500E-04 0.404E-04 0.440E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.823E-04 0.178E-03 0.510E-03
-.278E+02 0.396E+02 -.285E+02 0.331E+02 -.429E+02 0.239E+02 -.529E+01 0.333E+01 0.464E+01 0.333E-03 -.176E-03 -.411E-03
0.451E+02 0.540E+02 -.941E+02 -.509E+02 -.586E+02 0.907E+02 0.575E+01 0.462E+01 0.342E+01 -.182E-03 0.839E-04 -.282E-04
0.496E+02 -.742E+02 -.147E+03 -.546E+02 0.807E+02 0.147E+03 0.507E+01 -.652E+01 0.409E+00 0.770E-04 0.696E-05 0.177E-03
-.259E+02 0.746E+02 -.160E+03 0.281E+02 -.825E+02 0.160E+03 -.222E+01 0.781E+01 -.332E+00 -.118E-03 -.450E-04 0.347E-03
0.228E+02 -.694E+01 -.193E+03 -.272E+02 0.457E+01 0.200E+03 0.433E+01 0.237E+01 -.638E+01 -.484E-03 -.210E-03 0.588E-03
-.759E+02 -.540E+02 -.162E+03 0.820E+02 0.595E+02 0.163E+03 -.610E+01 -.551E+01 -.123E+01 0.243E-04 -.191E-03 0.396E-03
-.692E+01 -.530E+01 -.196E+03 0.908E+01 0.457E+01 0.203E+03 -.217E+01 0.729E+00 -.791E+01 -.474E-06 -.145E-03 0.337E-03
0.361E+02 -.751E+02 -.205E+03 -.384E+02 0.803E+02 0.211E+03 0.225E+01 -.509E+01 -.648E+01 -.127E-03 0.428E-03 0.936E-03
-----------------------------------------------------------------------------------------------
-.935E+02 -.842E+02 0.473E+02 -.426E-13 0.711E-13 0.244E-11 0.935E+02 0.841E+02 -.472E+02 0.191E-02 -.620E-02 -.816E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.041303 0.012757 0.034779
3.58065 1.22216 7.20237 -0.057571 -0.053016 0.027925
2.95663 0.87637 14.27778 0.028646 0.004614 0.015076
0.91763 3.88766 3.51309 -0.025291 -0.008290 0.093921
0.84938 3.73618 10.84339 -0.203977 0.287239 -0.642486
3.36384 3.62790 5.36278 0.018401 0.007423 0.075178
3.31967 3.42024 12.58539 -0.030366 -0.032284 0.007864
1.19462 6.16473 8.95528 -0.036400 -0.154162 0.100580
3.63807 6.09720 7.19090 0.027038 0.019090 0.108562
3.07011 5.83476 14.36954 0.057109 -0.021687 0.131277
1.04515 8.74535 3.44062 0.021435 -0.006550 0.100410
0.79931 8.55019 10.86674 0.186591 0.005372 -0.061226
3.44327 8.50887 5.35962 -0.006181 -0.041463 0.106732
3.29922 8.20748 12.61663 0.030299 0.048213 -0.037579
6.02722 1.70194 9.06670 0.053499 -0.094687 -0.218029
8.41137 0.97806 7.22696 0.066145 0.004423 0.011065
7.90433 1.20384 14.46142 -0.011538 0.020808 0.022864
5.75312 3.60997 3.48643 0.012519 0.015742 0.093471
5.78579 4.15253 10.80634 -0.185547 0.883644 -0.324800
8.19149 3.40094 5.38287 0.024500 0.005995 0.094001
8.10349 3.45189 12.56259 0.001141 0.043827 0.019402
6.09912 6.62892 9.02959 -0.063989 -0.056823 0.125474
8.47371 5.90592 7.15372 -0.010206 0.032872 0.086425
7.93880 6.42298 15.31626 0.027552 0.055020 -0.004073
5.82431 8.48726 3.46446 -0.002812 0.014498 0.093599
5.68854 9.02657 10.85883 0.322374 -0.645007 0.514103
8.28989 8.29991 5.31138 0.006496 -0.008300 0.134013
8.12684 8.35162 12.77757 0.028490 -0.030124 0.024354
9.39561 3.80115 15.24176 -0.029070 -0.000270 -0.026170
5.28921 2.13937 15.31476 0.003225 -0.058084 -0.081935
6.10692 4.71004 16.92453 -0.079077 0.125031 0.123852
0.63546 0.18203 2.42785 -0.013600 -0.007476 -0.033749
0.73207 0.31376 10.27931 -0.132333 0.034255 -0.132691
2.87554 2.37976 6.29488 -0.006447 0.043839 -0.024139
2.98193 1.84214 12.95051 0.017718 -0.011667 0.023454
1.44258 2.65182 2.52740 0.006960 0.005384 -0.044070
1.45982 2.72874 9.72879 -0.026766 -0.073128 -0.039391
4.01271 4.80434 6.28263 0.006843 -0.110848 -0.061103
3.43295 4.31321 13.94645 0.004273 -0.002258 0.002256
4.47080 3.04400 4.31939 0.059591 -0.023071 -0.055000
4.30768 3.68722 11.26732 -0.498006 -0.663315 1.342984
2.10813 4.27747 4.56105 -0.072005 0.018829 -0.059014
1.86452 3.95671 12.05512 0.004792 -0.000739 -0.002051
2.54297 0.71836 8.35384 0.043049 0.000468 -0.028899
1.46214 0.73182 14.91938 0.018929 0.007753 -0.009078
0.07447 1.44374 7.88135 -0.019839 0.030234 -0.045771
8.72661 2.27043 15.41620 -0.011180 0.012550 -0.001778
0.43282 5.10407 2.57692 0.003107 -0.001170 -0.021745
0.62879 5.16990 10.11027 -0.217252 0.101199 -0.313454
2.94232 7.26556 6.29074 -0.023920 0.084262 -0.069717
3.60746 6.70459 13.09540 0.028058 -0.016561 -0.036057
1.55355 7.46494 2.50534 0.000628 -0.013717 -0.035801
1.34154 7.61766 9.66182 -0.021615 0.088076 0.086711
4.04763 9.70253 6.29233 0.017132 -0.064311 -0.046794
3.62584 9.19821 13.86795 -0.008745 0.021986 0.024641
4.58206 7.92083 4.35471 0.065911 0.006936 -0.047132
4.22387 8.51366 11.33720 0.414620 0.299202 -0.523497
2.21342 9.14452 4.50882 -0.071743 0.020192 -0.059646
1.75411 8.48060 12.18306 -0.027455 0.004840 -0.022026
2.63791 5.65983 8.40368 0.018889 0.020625 -0.052489
0.21787 6.29261 7.66720 0.007662 0.046018 -0.049097
9.09149 5.32699 15.86830 0.019708 -0.032852 0.000531
5.37499 9.65934 2.45523 0.032212 -0.019991 -0.030757
5.54627 0.81586 10.35004 0.084844 -0.039467 0.233121
7.90330 1.93310 6.01566 -0.023383 0.065817 -0.033367
7.60207 1.96320 13.03409 -0.008727 -0.023010 -0.001953
6.27660 2.34148 2.54339 -0.003203 -0.009321 -0.037305
6.35765 3.19769 9.61702 0.057175 -0.045520 0.197418
8.50401 4.36893 6.64983 -0.002870 -0.109273 -0.089270
8.90791 4.20133 13.73623 -0.002937 -0.004165 -0.001798
9.43985 3.24281 4.36181 0.097352 -0.017793 -0.078776
9.16057 3.21527 11.41894 1.104291 -0.295733 -1.733246
6.91752 3.98328 4.56456 -0.073908 0.020990 -0.056299
6.81746 4.26442 12.05900 0.005445 -0.003809 0.007427
7.33201 0.98390 8.43668 -0.099096 0.031745 0.060908
6.49484 0.97485 15.28541 0.026284 -0.001081 -0.017487
4.89063 1.84584 7.92346 0.036542 0.017104 0.048394
3.83029 1.45897 15.54226 -0.042441 -0.032495 -0.022230
5.33828 4.79881 2.48351 0.016336 0.010032 -0.050468
5.66636 5.67604 10.26968 -0.183071 0.021039 -0.318484
7.98832 6.81285 5.89714 -0.018803 0.074659 -0.068764
8.00966 7.01542 13.75948 -0.000540 0.021007 0.007222
6.31671 7.20436 2.52549 0.008121 -0.000563 -0.032201
6.25662 8.12866 9.63391 -0.011158 0.112085 -0.056000
8.60621 9.23844 6.60336 0.005922 -0.078520 -0.064887
8.60360 9.54348 13.91821 0.008337 0.009729 -0.024363
9.53717 8.16664 4.29089 0.095566 -0.003819 -0.076234
9.06503 8.10797 11.39279 -0.943612 0.211908 1.979186
7.01990 8.89665 4.49628 -0.083026 0.053146 -0.079388
6.69352 8.85807 12.17052 0.009235 0.011872 0.015010
7.50172 6.09504 8.43550 0.004896 -0.018043 -0.031285
6.55464 5.59447 15.60190 0.017250 0.000906 -0.044786
5.00684 6.67406 7.83667 -0.034869 0.013869 -0.085403
3.89360 6.03311 15.75608 0.001754 -0.028465 -0.119238
5.48124 3.28875 16.42250 0.014694 -0.043840 0.005345
5.28793 2.71504 13.76735 0.014649 0.000676 0.005680
8.13180 7.64695 16.39490 -0.010240 -0.002646 -0.015885
1.17993 3.57461 15.73492 0.001753 0.011682 0.007265
1.52412 6.33688 14.54775 -0.037896 0.020902 -0.013367
7.40591 4.24249 17.83368 0.082333 -0.055174 0.032459
5.10476 5.53914 17.94778 0.105737 -0.068529 0.032110
0.94317 1.12583 2.52410 -0.000700 -0.004796 0.006046
1.88421 2.93589 1.71068 0.007012 -0.012219 0.020118
0.87289 5.99837 2.57787 -0.000354 -0.007859 0.011481
1.98471 7.71363 1.67129 0.001253 -0.009620 0.034892
5.71013 0.85173 2.54231 0.001239 -0.014189 -0.011717
6.65283 2.60701 1.68821 0.002032 -0.006506 0.025723
5.71277 5.72099 2.54868 0.005494 -0.006704 0.008896
6.70632 7.45709 1.67235 0.007966 -0.011923 0.031477
5.96934 2.27993 13.20627 -0.000812 0.024570 0.013179
0.78384 0.17665 14.48557 -0.002265 0.001031 -0.005619
7.52334 8.40183 16.31982 0.025049 -0.003229 0.011372
1.42663 2.62656 15.76109 0.014365 -0.011092 0.001134
1.01970 6.03286 15.32897 -0.022241 0.003557 -0.010604
8.10072 4.90807 17.96582 0.045330 -0.015433 -0.008485
5.38490 5.43620 18.87400 -0.009718 -0.008085 -0.065319
3.61344 6.62045 16.46829 -0.043690 0.073232 0.074104
-----------------------------------------------------------------------------------
total drift: -0.015939 -0.028242 0.037241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5977474680 eV
energy without entropy= -846.7477640434 energy(sigma->0) = -846.64775299
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.110
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.994 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.163
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.008
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.426 1.909
29 0.622 0.948 0.466 2.036
30 0.625 0.973 0.493 2.092
31 0.622 0.953 0.472 2.047
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 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 1.238 2.996 0.006 4.240
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 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.993 0.007 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 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 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.969 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.240 2.979 0.010 4.229
95 1.229 3.003 0.005 4.236
96 1.247 2.976 0.011 4.234
97 1.244 2.954 0.011 4.208
98 1.247 2.956 0.011 4.214
99 1.245 2.959 0.010 4.214
100 1.244 2.955 0.011 4.210
101 1.247 2.945 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.15 239.31 16.11 363.57
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1084.482
User time (sec): 868.724
System time (sec): 215.758
Elapsed time (sec): 1085.274
Maximum memory used (kb): 947592.
Average memory used (kb): N/A
Minor page faults: 322483
Major page faults: 0
Voluntary context switches: 25026