iterations/neb0_image09_iter64_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 18:54:12
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 39 1.62 94 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.64 101 1.65 100 1.66 92 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.372 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.869 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.97 10 1.62
95 0.562 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.278 0.588- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.650 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.570 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.862 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.681 0.703- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303768080 0.089944040 0.609492240
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340485660 0.350955170 0.537233180
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315842610 0.598727450 0.613744740
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338901000 0.842243000 0.538520340
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811335670 0.123213250 0.617189470
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831615210 0.354153010 0.536259230
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814792320 0.658707590 0.653622570
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834159820 0.856640610 0.545407530
0.964046780 0.389606510 0.650578090
0.543146160 0.218949210 0.653476820
0.625478960 0.484099570 0.722286860
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306289950 0.189139420 0.552920450
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352806490 0.442724810 0.595310460
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191327390 0.406119960 0.514576760
0.260968990 0.073721060 0.356579720
0.150376790 0.075305700 0.636856790
0.007642540 0.148162020 0.336411780
0.895794180 0.232511770 0.657927300
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.371566400 0.688254600 0.559311770
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372035240 0.944142380 0.591898420
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180009710 0.869222800 0.519960480
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933017300 0.546107530 0.677326770
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780402830 0.200946140 0.556188480
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914318340 0.430747220 0.586307640
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699669220 0.437545700 0.514742890
0.752439570 0.100971920 0.360115750
0.666981590 0.099637300 0.652385940
0.501895550 0.189427200 0.338209490
0.393467510 0.148917440 0.663392750
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822034500 0.719691900 0.587267970
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883021300 0.979016160 0.593987870
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686992360 0.908948180 0.519544060
0.769855280 0.625497020 0.360065400
0.672369830 0.573426490 0.665309270
0.513820880 0.684917630 0.334504850
0.399379420 0.618603930 0.673035290
0.562285790 0.337295780 0.700930050
0.543303840 0.278384670 0.587589510
0.833768640 0.784257540 0.699647290
0.121005240 0.366370300 0.671662460
0.156869850 0.650476290 0.621177160
0.759090180 0.434919240 0.760871420
0.524049150 0.569519260 0.766182380
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
0.612847710 0.233366220 0.563613030
0.080839190 0.018201480 0.618332200
0.771251350 0.861564540 0.696214100
0.146047520 0.268916540 0.672707250
0.105358880 0.618644020 0.654506500
0.830253650 0.503117380 0.766759370
0.552168930 0.557907660 0.805699920
0.371321750 0.681045780 0.703188660
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
0.30376808 0.08994404 0.60949224
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34048566 0.35095517 0.53723318
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31584261 0.59872745 0.61374474
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33890100 0.84224300 0.53852034
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81133567 0.12321325 0.61718947
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161521 0.35415301 0.53625923
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81479232 0.65870759 0.65362257
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83415982 0.85664061 0.54540753
0.96404678 0.38960651 0.65057809
0.54314616 0.21894921 0.65347682
0.62547896 0.48409957 0.72228686
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30628995 0.18913942 0.55292045
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35280649 0.44272481 0.59531046
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132739 0.40611996 0.51457676
0.26096899 0.07372106 0.35657972
0.15037679 0.07530570 0.63685679
0.00764254 0.14816202 0.33641178
0.89579418 0.23251177 0.65792730
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37156640 0.68825460 0.55931177
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37203524 0.94414238 0.59189842
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18000971 0.86922280 0.51996048
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93301730 0.54610753 0.67732677
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78040283 0.20094614 0.55618848
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91431834 0.43074722 0.58630764
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966922 0.43754570 0.51474289
0.75243957 0.10097192 0.36011575
0.66698159 0.09963730 0.65238594
0.50189555 0.18942720 0.33820949
0.39346751 0.14891744 0.66339275
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82203450 0.71969190 0.58726797
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88302130 0.97901616 0.59398787
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68699236 0.90894818 0.51954406
0.76985528 0.62549702 0.36006540
0.67236983 0.57342649 0.66530927
0.51382088 0.68491763 0.33450485
0.39937942 0.61860393 0.67303529
0.56228579 0.33729578 0.70093005
0.54330384 0.27838467 0.58758951
0.83376864 0.78425754 0.69964729
0.12100524 0.36637030 0.67166246
0.15686985 0.65047629 0.62117716
0.75909018 0.43491924 0.76087142
0.52404915 0.56951926 0.76618238
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
0.61284771 0.23336622 0.56361303
0.08083919 0.01820148 0.61833220
0.77125135 0.86156454 0.69621410
0.14604752 0.26891654 0.67270725
0.10535888 0.61864402 0.65450650
0.83025365 0.50311738 0.76675937
0.55216893 0.55790766 0.80569992
0.37132175 0.68104578 0.70318866
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96001338 0.87644351 14.27898916
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31780123 3.41981948 12.58612703
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07767146 5.83419187 14.37861537
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30235979 8.20708531 12.61628220
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90591440 1.20062934 14.45931740
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10352472 3.45098026 12.56330964
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93959710 6.41865754 15.31286041
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12832022 8.34738023 12.77763308
9.39398032 3.79645051 15.24153531
5.29258999 2.13351117 15.30944583
6.09486714 4.71722112 16.92150542
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98458729 1.84303503 12.95364337
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43785934 4.31405222 13.94674296
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86435531 3.95736285 12.05533967
2.54296535 0.71836160 8.35383557
1.46531956 0.73380284 14.92007708
0.07447136 1.44373813 7.88134753
8.72890514 2.26566909 15.41371025
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.62066190 6.70657306 13.10337717
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62523043 9.20002548 13.86680678
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75407222 8.46998511 12.18146774
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09161914 5.32144653 15.86819482
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60449490 1.95808349 13.03020573
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90941049 4.19733875 13.73582777
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81780077 4.26358532 12.05923171
7.33201195 0.98390270 8.43667655
6.49928205 0.97089774 15.28388904
4.89063085 1.84583925 7.92346370
3.83407333 1.45109919 15.54175306
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01016722 7.01290818 13.75832608
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60444211 9.53984675 13.91575774
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69427339 8.85708193 12.17171198
7.50171620 6.09504312 8.43549697
6.55178678 5.58765122 15.58665268
5.00683508 6.67405656 7.83667258
3.89168087 6.02787465 15.76765540
5.47909267 3.28671801 16.42116491
5.29412647 2.71266931 13.76585901
8.12450843 7.64205643 16.39111282
1.17911378 3.57002944 15.73549318
1.52859002 6.33844912 14.55273973
7.39681762 4.23799225 17.82545215
5.10650261 5.54957792 17.94987562
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
5.97178420 2.27399512 13.20414571
0.78772294 0.17736105 14.48608892
7.51531995 8.39536058 16.31068115
1.42313377 2.62040882 15.75997019
1.02665064 6.02826530 15.33356884
8.09025725 4.90253675 17.96339316
5.38051075 5.43643077 18.87567990
3.61827795 6.63632801 16.47407891
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236383E+04 (-0.2386299E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -76261.55962501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90849211
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01295165
eigenvalues EBANDS = -1930.71236174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.38280913 eV
energy without entropy = 4236.36985748 energy(sigma->0) = 4236.37849191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664166E+04 (-0.4564072E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -76261.55962501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90849211
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01036270
eigenvalues EBANDS = -6594.87611625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.78353432 eV
energy without entropy = -427.79389703 energy(sigma->0) = -427.78698856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151486E+03 (-0.5129804E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -76261.55962501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90849211
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18959410
eigenvalues EBANDS = -7110.20399103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93217772 eV
energy without entropy = -943.12177181 energy(sigma->0) = -942.99537575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229654E+02 (-0.1225143E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -76261.55962501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90849211
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19350178
eigenvalues EBANDS = -7122.50444313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22872213 eV
energy without entropy = -955.42222391 energy(sigma->0) = -955.29322273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4042943E+00 (-0.4037601E+00)
number of electron 560.0000419 magnetization
augmentation part 51.8777529 magnetization
Broyden mixing:
rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -76261.55962501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90849211
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19333244
eigenvalues EBANDS = -7122.90856806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63301640 eV
energy without entropy = -955.82634884 energy(sigma->0) = -955.69746055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079901E+03 (-0.4714269E+02)
number of electron 560.0000351 magnetization
augmentation part 42.2380025 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37596E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -77586.11100592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75710889
PAW double counting = 45905.00719783 -45508.37022898
entropy T*S EENTRO = 0.06592205
eigenvalues EBANDS = -5750.38255523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64295464 eV
energy without entropy = -847.70887669 energy(sigma->0) = -847.66492866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5603753E+00 (-0.1467194E+01)
number of electron 560.0000349 magnetization
augmentation part 41.5568110 magnetization
Broyden mixing:
rms(total) = 0.14756E+01 rms(broyden)= 0.14753E+01
rms(prec ) = 0.15058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
1.2838 1.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -77805.45677436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90061491
PAW double counting = 65527.88439682 -65130.92522389
entropy T*S EENTRO = 0.10769329
eigenvalues EBANDS = -5541.98389287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08257938 eV
energy without entropy = -847.19027267 energy(sigma->0) = -847.11847715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.3439143E+00 (-0.1703964E+00)
number of electron 560.0000352 magnetization
augmentation part 41.7711428 magnetization
Broyden mixing:
rms(total) = 0.60628E+00 rms(broyden)= 0.60620E+00
rms(prec ) = 0.62489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
1.0721 1.0721 2.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -77921.02843800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94169510
PAW double counting = 75838.18133768 -75441.25458962
entropy T*S EENTRO = 0.05251598
eigenvalues EBANDS = -5430.02179293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73866509 eV
energy without entropy = -846.79118107 energy(sigma->0) = -846.75617041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.9405856E-01 (-0.6732243E-01)
number of electron 560.0000353 magnetization
augmentation part 41.7014679 magnetization
Broyden mixing:
rms(total) = 0.14274E+00 rms(broyden)= 0.14252E+00
rms(prec ) = 0.15776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
2.4615 1.1344 1.1344 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78040.55531677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19650100
PAW double counting = 83014.04908279 -82617.68120525
entropy T*S EENTRO = 0.07881579
eigenvalues EBANDS = -5315.12309080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64460653 eV
energy without entropy = -846.72342231 energy(sigma->0) = -846.67087846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.1278611E-01 (-0.1851169E-01)
number of electron 560.0000352 magnetization
augmentation part 41.6684547 magnetization
Broyden mixing:
rms(total) = 0.15173E+00 rms(broyden)= 0.15104E+00
rms(prec ) = 0.17523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
2.4812 1.2898 1.0483 0.9024 0.4309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78067.98272022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09325798
PAW double counting = 83193.53238091 -82797.17014575
entropy T*S EENTRO = 0.11804477
eigenvalues EBANDS = -5288.61324482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63182041 eV
energy without entropy = -846.74986519 energy(sigma->0) = -846.67116867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.2978551E-01 (-0.8213300E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6626301 magnetization
Broyden mixing:
rms(total) = 0.11211E+00 rms(broyden)= 0.11133E+00
rms(prec ) = 0.12543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
2.5330 1.2232 1.0983 0.8580 0.8580 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78077.11373657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24394164
PAW double counting = 83086.88662744 -82690.49181783
entropy T*S EENTRO = 0.13420143
eigenvalues EBANDS = -5279.65185773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60203491 eV
energy without entropy = -846.73623634 energy(sigma->0) = -846.64676872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.2706899E-02 (-0.8227666E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6686601 magnetization
Broyden mixing:
rms(total) = 0.78372E-01 rms(broyden)= 0.77867E-01
rms(prec ) = 0.10020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.5456 1.7377 1.0073 1.0073 1.0125 0.3978 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78087.33654048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35592854
PAW double counting = 83082.96589538 -82686.53977233
entropy T*S EENTRO = 0.13186165
eigenvalues EBANDS = -5269.57272127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60474180 eV
energy without entropy = -846.73660345 energy(sigma->0) = -846.64869569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1258791E-01 (-0.1270714E-01)
number of electron 560.0000351 magnetization
augmentation part 41.6701905 magnetization
Broyden mixing:
rms(total) = 0.88372E-01 rms(broyden)= 0.87718E-01
rms(prec ) = 0.10662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
2.5688 1.4988 1.0777 1.0777 1.0642 0.3952 0.3952 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78099.80668192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50033833
PAW double counting = 82776.12565425 -82379.63373809
entropy T*S EENTRO = 0.14089373
eigenvalues EBANDS = -5257.30922689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59215390 eV
energy without entropy = -846.73304762 energy(sigma->0) = -846.63911847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.7555324E-02 (-0.4214135E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6674626 magnetization
Broyden mixing:
rms(total) = 0.39403E-01 rms(broyden)= 0.38782E-01
rms(prec ) = 0.53981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
2.5078 2.2583 0.9664 0.9664 1.0144 1.0144 0.4149 0.4149 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78104.86853620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54225097
PAW double counting = 82793.83822315 -82397.34280541
entropy T*S EENTRO = 0.14324716
eigenvalues EBANDS = -5252.28758496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58459857 eV
energy without entropy = -846.72784574 energy(sigma->0) = -846.63234763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.5269764E-03 (-0.4052587E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6665407 magnetization
Broyden mixing:
rms(total) = 0.52092E-01 rms(broyden)= 0.51692E-01
rms(prec ) = 0.69356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
2.4704 2.4704 1.0283 1.0283 1.0383 1.0383 0.5692 0.4800 0.4800 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78120.38342744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65383485
PAW double counting = 82540.25373193 -82143.70482926
entropy T*S EENTRO = 0.14781666
eigenvalues EBANDS = -5236.94180504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58407160 eV
energy without entropy = -846.73188825 energy(sigma->0) = -846.63334382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3776209E-02 (-0.1097333E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6630835 magnetization
Broyden mixing:
rms(total) = 0.24567E-01 rms(broyden)= 0.24459E-01
rms(prec ) = 0.33647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.5945 2.4437 1.2083 1.2083 1.0433 1.0433 0.6742 0.6742 0.4495 0.4495
0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78129.68591565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71133270
PAW double counting = 82483.04456609 -82086.47808730
entropy T*S EENTRO = 0.14791425
eigenvalues EBANDS = -5227.71071218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58029539 eV
energy without entropy = -846.72820964 energy(sigma->0) = -846.62960014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.8597070E-03 (-0.4023663E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6649608 magnetization
Broyden mixing:
rms(total) = 0.13033E-01 rms(broyden)= 0.12884E-01
rms(prec ) = 0.18872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.7169 2.4952 1.2057 1.2057 1.0816 1.0816 0.6657 0.6657 0.6575 0.4662
0.4662 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78138.58896858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73386008
PAW double counting = 82475.44645764 -82078.86411001
entropy T*S EENTRO = 0.14882476
eigenvalues EBANDS = -5218.84782568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58115510 eV
energy without entropy = -846.72997985 energy(sigma->0) = -846.63076335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1570477E-02 (-0.1746017E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6657570 magnetization
Broyden mixing:
rms(total) = 0.89784E-02 rms(broyden)= 0.89421E-02
rms(prec ) = 0.13834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
3.1651 2.5642 1.3683 1.3683 1.1631 1.1631 0.7965 0.7965 0.5903 0.5903
0.4561 0.4561 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78145.31267529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75495622
PAW double counting = 82465.59024391 -82068.99969498
entropy T*S EENTRO = 0.15038963
eigenvalues EBANDS = -5212.15655178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58272557 eV
energy without entropy = -846.73311520 energy(sigma->0) = -846.63285545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3707800E-02 (-0.2014202E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6656352 magnetization
Broyden mixing:
rms(total) = 0.12480E-01 rms(broyden)= 0.12442E-01
rms(prec ) = 0.17022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
3.7124 2.5734 1.8071 1.2414 1.2414 1.0552 0.7941 0.7941 0.7483 0.7483
0.4601 0.4601 0.4545 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78154.89670213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78822570
PAW double counting = 82454.86193689 -82058.26380087
entropy T*S EENTRO = 0.15155287
eigenvalues EBANDS = -5202.61825253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58643337 eV
energy without entropy = -846.73798624 energy(sigma->0) = -846.63695100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2446920E-02 (-0.1358758E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6651467 magnetization
Broyden mixing:
rms(total) = 0.56151E-02 rms(broyden)= 0.55406E-02
rms(prec ) = 0.70643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
3.9160 2.5902 2.1261 1.0978 1.0978 1.0454 1.0454 1.0334 0.7159 0.7159
0.4676 0.4676 0.4991 0.4991 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78159.98732468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79888643
PAW double counting = 82483.96586742 -82087.37001702
entropy T*S EENTRO = 0.15136549
eigenvalues EBANDS = -5197.53826464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58888029 eV
energy without entropy = -846.74024578 energy(sigma->0) = -846.63933546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1674033E-02 (-0.4475684E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6646145 magnetization
Broyden mixing:
rms(total) = 0.45189E-02 rms(broyden)= 0.44974E-02
rms(prec ) = 0.58334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
4.3046 2.6314 2.1359 1.2739 1.2739 1.1026 1.1026 1.0904 0.7217 0.7217
0.7410 0.5836 0.4633 0.4633 0.4880 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78162.80944289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80595808
PAW double counting = 82503.53268549 -82106.94042248
entropy T*S EENTRO = 0.15164740
eigenvalues EBANDS = -5194.72158663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59055433 eV
energy without entropy = -846.74220173 energy(sigma->0) = -846.64110346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1815740E-02 (-0.1986394E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6638599 magnetization
Broyden mixing:
rms(total) = 0.27872E-02 rms(broyden)= 0.27843E-02
rms(prec ) = 0.35611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
5.4869 2.6325 2.3486 1.7120 1.0275 1.0275 1.0403 1.0403 1.0106 1.0106
0.7049 0.7049 0.2274 0.4657 0.4657 0.5100 0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78165.45522946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81196260
PAW double counting = 82514.36095276 -82117.77272086
entropy T*S EENTRO = 0.15188142
eigenvalues EBANDS = -5192.07982324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59237007 eV
energy without entropy = -846.74425149 energy(sigma->0) = -846.64299721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.9673523E-03 (-0.8778787E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6639733 magnetization
Broyden mixing:
rms(total) = 0.20829E-02 rms(broyden)= 0.20697E-02
rms(prec ) = 0.26507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
6.2791 2.8120 2.5395 1.3808 1.3808 1.3814 0.9812 0.9812 1.0625 0.7310
0.7310 0.8295 0.8295 0.2274 0.4649 0.4649 0.5138 0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78167.23580566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81380589
PAW double counting = 82520.15900057 -82123.57142818
entropy T*S EENTRO = 0.15190707
eigenvalues EBANDS = -5190.30142381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59333742 eV
energy without entropy = -846.74524448 energy(sigma->0) = -846.64397311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.4050243E-03 (-0.6144125E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6640315 magnetization
Broyden mixing:
rms(total) = 0.14409E-02 rms(broyden)= 0.14288E-02
rms(prec ) = 0.18496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
6.9621 2.9078 2.5410 2.0368 1.2090 1.2090 1.1035 1.1035 1.0344 0.8746
0.8746 0.8865 0.7344 0.7344 0.2274 0.4655 0.4655 0.5089 0.5089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78167.62105582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81131207
PAW double counting = 82523.51030946 -82126.92370674
entropy T*S EENTRO = 0.15173708
eigenvalues EBANDS = -5189.91294520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59374244 eV
energy without entropy = -846.74547952 energy(sigma->0) = -846.64432147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.2721396E-03 (-0.2755283E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6641849 magnetization
Broyden mixing:
rms(total) = 0.58070E-03 rms(broyden)= 0.57391E-03
rms(prec ) = 0.73148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
7.3613 3.0077 2.4958 2.2016 1.2736 1.2736 1.0815 1.0815 1.0109 1.0109
0.7394 0.7394 0.9591 0.8317 0.8317 0.2274 0.4657 0.4657 0.5074 0.5074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78167.88252474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81020220
PAW double counting = 82520.28736958 -82123.70036196
entropy T*S EENTRO = 0.15172450
eigenvalues EBANDS = -5189.65103086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59401458 eV
energy without entropy = -846.74573908 energy(sigma->0) = -846.64458941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9266642E-04 (-0.7462990E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6641766 magnetization
Broyden mixing:
rms(total) = 0.48078E-03 rms(broyden)= 0.47967E-03
rms(prec ) = 0.57513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
7.4528 3.2755 2.5372 1.9681 1.9681 1.2579 1.2579 1.1167 1.1167 0.9792
0.9792 0.7323 0.7323 0.8395 0.7936 0.7936 0.2274 0.4657 0.4657 0.5073
0.5073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78167.93178148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81032455
PAW double counting = 82519.51949410 -82122.93242352
entropy T*S EENTRO = 0.15164610
eigenvalues EBANDS = -5189.60197371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59410725 eV
energy without entropy = -846.74575334 energy(sigma->0) = -846.64465595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6843318E-04 (-0.6600920E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6641208 magnetization
Broyden mixing:
rms(total) = 0.31541E-03 rms(broyden)= 0.31344E-03
rms(prec ) = 0.41582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
7.8223 3.8258 2.6047 2.2522 2.2522 1.2811 1.2811 1.0881 1.0881 1.0571
1.0571 0.7314 0.7314 0.8332 0.8332 0.7963 0.7963 0.2274 0.4657 0.4657
0.5075 0.5075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78167.91446749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81062124
PAW double counting = 82519.53250295 -82122.94543153
entropy T*S EENTRO = 0.15157960
eigenvalues EBANDS = -5189.61958715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59417568 eV
energy without entropy = -846.74575528 energy(sigma->0) = -846.64470221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2431890E-04 (-0.3792980E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6641427 magnetization
Broyden mixing:
rms(total) = 0.25441E-03 rms(broyden)= 0.25390E-03
rms(prec ) = 0.28620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
7.7895 3.9495 2.4975 2.4599 2.2956 1.2889 1.2889 1.1422 1.1422 1.0506
1.0506 0.9055 0.9055 0.7306 0.7306 0.7649 0.7649 0.2274 0.4657 0.4657
0.5078 0.5078 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78167.93838271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81057817
PAW double counting = 82519.02131823 -82122.43403803
entropy T*S EENTRO = 0.15156917
eigenvalues EBANDS = -5189.59585154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59420000 eV
energy without entropy = -846.74576917 energy(sigma->0) = -846.64472306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4206355E-05 (-0.1070472E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6641427 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.67343572
-Hartree energ DENC = -78167.93183378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81050509
PAW double counting = 82518.69470532 -82122.10737861
entropy T*S EENTRO = 0.15155950
eigenvalues EBANDS = -5189.60236845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59420421 eV
energy without entropy = -846.74576371 energy(sigma->0) = -846.64472404
--------------------------------------------------------------------------------------------------------
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 -90.0917 2 -90.1097 3 -90.1402 4 -89.9236 5 -89.9633
6 -90.1069 7 -90.2665 8 -90.0470 9 -90.0648 10 -89.6159
11 -89.9230 12 -90.2111 13 -90.1044 14 -90.0061 15 -90.2133
16 -90.0717 17 -90.9467 18 -89.9274 19 -90.1772 20 -90.0771
21 -90.2416 22 -90.0082 23 -90.0002 24 -90.5264 25 -89.9283
26 -90.3282 27 -90.0883 28 -91.0629 29 -90.6370 30 -90.4030
31 -90.1277 32 -75.4778 33 -76.0777 34 -75.9858 35 -76.0270
36 -76.4722 37 -75.9460 38 -75.9806 39 -75.6481 40 -75.9892
41 -76.1190 42 -76.0104 43 -75.7429 44 -75.9708 45 -76.2404
46 -75.9469 47 -76.4784 48 -75.4607 49 -75.9350 50 -75.9402
51 -75.8147 52 -76.4589 53 -76.0626 54 -75.9973 55 -76.1171
56 -75.9966 57 -76.0891 58 -76.0063 59 -76.1494 60 -75.9409
61 -75.9147 62 -76.3258 63 -75.4670 64 -76.2509 65 -75.9493
66 -76.6895 67 -76.5054 68 -76.1940 69 -75.9520 70 -76.3803
71 -76.0102 72 -76.1833 73 -76.0034 74 -76.3279 75 -76.0101
76 -76.5060 77 -76.0597 78 -76.2007 79 -75.4652 80 -75.8693
81 -75.9314 82 -76.3767 83 -76.5103 84 -75.9829 85 -75.9803
86 -76.7026 87 -76.0201 88 -76.3137 89 -76.0161 90 -76.2248
91 -75.9481 92 -75.9981 93 -75.9587 94 -75.7718 95 -76.2223
96 -76.2050 97 -76.1487 98 -76.1289 99 -75.7359 100 -75.7779
101 -75.9654 102 -38.9576 103 -40.7030 104 -38.9709 105 -40.6819
106 -38.9401 107 -40.7305 108 -38.9585 109 -40.7366 110 -40.2022
111 -40.2137 112 -40.4129 113 -39.9866 114 -39.7560 115 -40.1211
116 -40.2801 117 -40.0183
E-fermi : -2.3080 XC(G=0): -6.1315 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1895 2.00000
2 -21.6796 2.00000
3 -21.6186 2.00000
4 -21.5228 2.00000
5 -21.4883 2.00000
6 -21.3719 2.00000
7 -21.3664 2.00000
8 -21.3487 2.00000
9 -21.3179 2.00000
10 -21.2749 2.00000
11 -21.2675 2.00000
12 -21.2508 2.00000
13 -21.1699 2.00000
14 -21.1118 2.00000
15 -21.0017 2.00000
16 -20.9578 2.00000
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19 -20.8109 2.00000
20 -20.7997 2.00000
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22 -20.7649 2.00000
23 -20.7515 2.00000
24 -20.6840 2.00000
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26 -20.5118 2.00000
27 -20.4387 2.00000
28 -20.4004 2.00000
29 -20.3339 2.00000
30 -20.3198 2.00000
31 -20.3115 2.00000
32 -20.2768 2.00000
33 -20.2375 2.00000
34 -20.1787 2.00000
35 -20.1532 2.00000
36 -20.1191 2.00000
37 -20.0909 2.00000
38 -20.0672 2.00000
39 -20.0553 2.00000
40 -20.0200 2.00000
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44 -19.9067 2.00000
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52 -19.7167 2.00000
53 -19.7022 2.00000
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55 -19.6682 2.00000
56 -19.6648 2.00000
57 -19.6526 2.00000
58 -19.6431 2.00000
59 -19.6388 2.00000
60 -19.6374 2.00000
61 -19.6270 2.00000
62 -19.6202 2.00000
63 -19.6164 2.00000
64 -19.5959 2.00000
65 -19.5826 2.00000
66 -19.5701 2.00000
67 -19.5559 2.00000
68 -19.5501 2.00000
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78 -10.6497 2.00000
79 -10.6226 2.00000
80 -10.4763 2.00000
81 -10.3239 2.00000
82 -9.9689 2.00000
83 -9.9538 2.00000
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85 -9.7725 2.00000
86 -9.7562 2.00000
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89 -9.6683 2.00000
90 -9.5716 2.00000
91 -9.5583 2.00000
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93 -8.9971 2.00000
94 -8.9012 2.00000
95 -8.8574 2.00000
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98 -8.7166 2.00000
99 -8.6144 2.00000
100 -8.5674 2.00000
101 -8.5373 2.00000
102 -8.4999 2.00000
103 -8.4033 2.00000
104 -8.3408 2.00000
105 -8.2919 2.00000
106 -8.2256 2.00000
107 -8.1558 2.00000
108 -8.1098 2.00000
109 -8.0280 2.00000
110 -8.0200 2.00000
111 -8.0060 2.00000
112 -7.9899 2.00000
113 -7.8962 2.00000
114 -7.8813 2.00000
115 -7.8678 2.00000
116 -7.8261 2.00000
117 -7.8165 2.00000
118 -7.8007 2.00000
119 -7.7417 2.00000
120 -7.7148 2.00000
121 -7.6891 2.00000
122 -7.6420 2.00000
123 -7.6392 2.00000
124 -7.6022 2.00000
125 -7.5525 2.00000
126 -7.5286 2.00000
127 -7.5066 2.00000
128 -7.4763 2.00000
129 -7.4524 2.00000
130 -7.4236 2.00000
131 -7.3968 2.00000
132 -7.3914 2.00000
133 -7.3397 2.00000
134 -7.3299 2.00000
135 -7.3278 2.00000
136 -7.2326 2.00000
137 -7.1879 2.00000
138 -7.1613 2.00000
139 -6.9543 2.00000
140 -6.8542 2.00000
141 -6.7114 2.00000
142 -6.3441 2.00000
143 -6.0542 2.00000
144 -5.8078 2.00000
145 -5.7416 2.00000
146 -5.6638 2.00000
147 -5.6521 2.00000
148 -5.5757 2.00000
149 -5.4914 2.00000
150 -5.4622 2.00000
151 -5.4151 2.00000
152 -5.4016 2.00000
153 -5.3801 2.00000
154 -5.3461 2.00000
155 -5.3311 2.00000
156 -5.2832 2.00000
157 -5.2675 2.00000
158 -5.2654 2.00000
159 -5.2405 2.00000
160 -5.2083 2.00000
161 -5.1842 2.00000
162 -5.1475 2.00000
163 -5.1330 2.00000
164 -5.1221 2.00000
165 -5.1060 2.00000
166 -5.0805 2.00000
167 -5.0261 2.00000
168 -4.9905 2.00000
169 -4.9566 2.00000
170 -4.9263 2.00000
171 -4.9031 2.00000
172 -4.8828 2.00000
173 -4.8756 2.00000
174 -4.8318 2.00000
175 -4.8225 2.00000
176 -4.8045 2.00000
177 -4.7781 2.00000
178 -4.7531 2.00000
179 -4.7057 2.00000
180 -4.6934 2.00000
181 -4.6648 2.00000
182 -4.6395 2.00000
183 -4.6331 2.00000
184 -4.6149 2.00000
185 -4.5790 2.00000
186 -4.5575 2.00000
187 -4.5417 2.00000
188 -4.5345 2.00000
189 -4.5300 2.00000
190 -4.5115 2.00000
191 -4.4889 2.00000
192 -4.4364 2.00000
193 -4.4271 2.00000
194 -4.4087 2.00000
195 -4.3944 2.00000
196 -4.3886 2.00000
197 -4.3392 2.00000
198 -4.3299 2.00000
199 -4.3234 2.00000
200 -4.2702 2.00000
201 -4.2403 2.00000
202 -4.2002 2.00000
203 -4.1764 2.00000
204 -4.1545 2.00000
205 -4.1399 2.00000
206 -4.1230 2.00000
207 -4.1080 2.00000
208 -4.0742 2.00000
209 -4.0583 2.00000
210 -4.0389 2.00000
211 -4.0284 2.00000
212 -4.0101 2.00000
213 -3.9697 2.00000
214 -3.9028 2.00000
215 -3.8770 2.00000
216 -3.8602 2.00000
217 -3.8352 2.00000
218 -3.8062 2.00000
219 -3.7767 2.00000
220 -3.7688 2.00000
221 -3.7594 2.00000
222 -3.7255 2.00000
223 -3.7023 2.00000
224 -3.6818 2.00000
225 -3.6555 2.00000
226 -3.6208 2.00000
227 -3.6082 2.00000
228 -3.5866 2.00000
229 -3.5775 2.00000
230 -3.5694 2.00000
231 -3.5578 2.00000
232 -3.5471 2.00000
233 -3.5339 2.00000
234 -3.4787 2.00000
235 -3.4707 2.00000
236 -3.4212 2.00000
237 -3.4082 2.00000
238 -3.4006 2.00000
239 -3.3758 2.00000
240 -3.3654 2.00000
241 -3.3568 2.00000
242 -3.3107 2.00000
243 -3.2951 2.00000
244 -3.2730 2.00000
245 -3.2442 2.00000
246 -3.2091 2.00000
247 -3.1852 2.00000
248 -3.1631 2.00000
249 -3.1531 2.00000
250 -3.1470 2.00000
251 -3.1199 2.00000
252 -3.1022 2.00000
253 -3.0802 2.00000
254 -3.0461 2.00000
255 -3.0203 2.00001
256 -3.0014 2.00001
257 -2.9935 2.00001
258 -2.9619 2.00004
259 -2.9590 2.00004
260 -2.9398 2.00007
261 -2.9289 2.00010
262 -2.8994 2.00024
263 -2.8813 2.00039
264 -2.8562 2.00074
265 -2.8474 2.00092
266 -2.7998 2.00277
267 -2.7522 2.00734
268 -2.7333 2.01040
269 -2.6935 2.02006
270 -2.6619 2.03124
271 -2.6563 2.03353
272 -2.6018 2.05801
273 -2.5532 2.07092
274 -2.5465 2.07059
275 -2.5066 2.04881
276 -2.4914 2.02845
277 -2.4589 1.95507
278 -2.4331 1.86217
279 -2.4057 1.72763
280 -2.3978 1.68196
281 2.7027 -0.00000
282 3.1079 0.00000
283 3.6535 0.00000
284 4.0483 0.00000
285 4.3629 0.00000
286 4.3809 0.00000
287 4.4719 0.00000
288 4.5784 0.00000
289 4.6664 0.00000
290 4.8582 0.00000
291 4.9944 0.00000
292 5.0730 0.00000
293 5.1014 0.00000
294 5.2550 0.00000
295 5.2956 0.00000
296 5.3485 0.00000
297 5.3963 0.00000
298 5.4543 0.00000
299 5.5143 0.00000
300 5.5566 0.00000
301 5.5796 0.00000
302 5.7393 0.00000
303 5.7882 0.00000
304 5.8281 0.00000
305 5.8896 0.00000
306 5.9607 0.00000
307 6.0320 0.00000
308 6.1289 0.00000
309 6.1520 0.00000
310 6.2358 0.00000
311 6.2419 0.00000
312 6.2771 0.00000
313 6.3327 0.00000
314 6.3803 0.00000
315 6.4294 0.00000
316 6.4391 0.00000
317 6.4753 0.00000
318 6.4988 0.00000
319 6.5481 0.00000
320 6.5717 0.00000
321 6.6179 0.00000
322 6.6268 0.00000
323 6.6405 0.00000
324 6.7106 0.00000
325 6.7299 0.00000
326 6.7828 0.00000
327 6.7959 0.00000
328 6.8236 0.00000
329 6.8572 0.00000
330 6.8958 0.00000
331 6.9211 0.00000
332 6.9461 0.00000
333 6.9592 0.00000
334 7.0075 0.00000
335 7.0238 0.00000
336 7.0754 0.00000
337 7.1056 0.00000
338 7.1231 0.00000
339 7.1375 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1701 2.00000
2 -21.7155 2.00000
3 -21.5839 2.00000
4 -21.5274 2.00000
5 -21.4583 2.00000
6 -21.4390 2.00000
7 -21.4006 2.00000
8 -21.3365 2.00000
9 -21.2698 2.00000
10 -21.2600 2.00000
11 -21.2347 2.00000
12 -21.1883 2.00000
13 -21.1509 2.00000
14 -21.1365 2.00000
15 -21.1211 2.00000
16 -21.0767 2.00000
17 -21.0215 2.00000
18 -20.9712 2.00000
19 -20.7905 2.00000
20 -20.7736 2.00000
21 -20.7403 2.00000
22 -20.7151 2.00000
23 -20.6552 2.00000
24 -20.6164 2.00000
25 -20.4942 2.00000
26 -20.4768 2.00000
27 -20.4462 2.00000
28 -20.4243 2.00000
29 -20.4075 2.00000
30 -20.3666 2.00000
31 -20.2679 2.00000
32 -20.2352 2.00000
33 -20.1772 2.00000
34 -20.1680 2.00000
35 -20.1540 2.00000
36 -20.1442 2.00000
37 -20.1164 2.00000
38 -20.0573 2.00000
39 -20.0226 2.00000
40 -20.0100 2.00000
41 -19.9672 2.00000
42 -19.9310 2.00000
43 -19.9068 2.00000
44 -19.8849 2.00000
45 -19.8628 2.00000
46 -19.8486 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 57550.12048 57691.15779-69085.79386 28.92848 288.17596 -219.39065
Hartree 67684.22223 67422.52396-56938.87865 36.40258 280.57641 -105.01010
E(xc) -2611.25564 -2609.16912 -2610.94496 0.89546 -0.08154 -0.50746
Local ************************118132.50671 -40.27425 -570.27036 284.43976
n-local -802.08168 -794.27153 -777.98990 -8.79346 -1.10988 -2.09415
augment 337.16785 330.68806 328.79608 -0.49651 0.25776 2.70349
Kinetic 10563.55455 10459.48614 10427.33675 -10.00465 2.73773 40.97680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3517515 -25.2077002 -41.3706323 6.6576382 0.2860797 1.1176926
in kB -11.0569706 -18.1556353 -29.7968519 4.7951082 0.2060465 0.8050087
external PRESSURE = -19.6698193 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.123E+02 0.113E+03 -.338E+03 0.206E+01 -.128E+03 0.319E+03 0.103E+02 0.151E+02 0.190E+02 -.216E-03 0.964E-04 -.817E-04
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.240E-03 -.627E-03 0.399E-03
-.774E+02 -.454E+02 0.116E+03 0.955E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.549E-03 0.306E-06 0.575E-03
-.327E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.139E-03 0.124E-03 0.199E-02
-.632E+02 -.106E+03 -.482E+03 0.715E+02 0.130E+03 0.477E+03 -.827E+01 -.243E+02 0.533E+01 -.262E-03 -.377E-03 -.521E-04
-.778E-01 0.700E+02 0.696E+03 0.498E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.668E-03 -.638E-03 0.127E-02
0.853E+01 0.615E+02 -.124E+03 -.128E+02 -.772E+02 0.110E+03 0.535E+01 0.154E+02 0.123E+02 -.326E-03 -.772E-05 0.405E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.235E-03 -.111E-03 0.207E-02
-.234E+01 -.147E+03 -.322E+03 -.481E+01 0.168E+03 0.336E+03 0.715E+01 -.211E+02 -.140E+02 -.119E-03 -.114E-03 -.945E-04
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.926E-03 -.378E-04 0.122E-02
0.228E+02 0.222E+03 -.892E+03 -.291E+02 -.246E+03 0.907E+03 0.630E+01 0.240E+02 -.148E+02 0.907E-05 0.378E-03 -.472E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 -.142E-03 -.242E-04 0.114E-02
0.807E+02 0.119E+03 -.992E+03 -.933E+02 -.122E+03 0.102E+04 0.127E+02 0.267E+01 -.289E+02 0.123E-03 0.408E-03 -.411E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.240E-03 -.635E-04 0.115E-02
0.445E+02 -.573E+02 -.112E+03 -.557E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.842E-04 -.316E-04 0.137E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.898E-04 0.300E-03 0.186E-02
0.112E+02 0.361E+01 -.491E+03 -.126E+02 -.182E+02 0.481E+03 0.136E+01 0.146E+02 0.106E+02 -.412E-03 -.719E-04 -.204E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.201E-03 0.101E-02 0.758E-03
-.605E+02 -.363E+02 0.810E+02 0.756E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.563E-03 0.120E-03 0.443E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.880E-04 -.494E-04 0.129E-02
-.107E+03 0.606E+02 -.644E+03 0.126E+03 -.684E+02 0.651E+03 -.185E+02 0.782E+01 -.762E+01 -.394E-03 0.336E-03 -.273E-03
0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.723E-03 0.471E-03 0.101E-02
0.482E+02 0.639E+02 -.180E+03 -.622E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.476E-03 0.109E-03 0.140E-03
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.677E-04 0.160E-03 0.165E-02
0.277E+02 0.170E+02 -.389E+03 -.379E+02 -.104E+02 0.401E+03 0.102E+02 -.663E+01 -.122E+02 -.244E-03 0.163E-03 -.161E-03
-.359E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.719E-03 -.447E-04 0.125E-02
0.881E+02 -.113E+03 -.652E+03 -.108E+03 0.114E+03 0.632E+03 0.194E+02 -.154E+00 0.196E+02 0.162E-03 -.383E-03 -.966E-04
-.235E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.254E-03 0.160E-03 0.118E-02
0.212E+02 -.124E+03 -.862E+03 0.663E+01 0.103E+03 0.863E+03 -.278E+02 0.213E+02 -.413E+00 -.105E-03 -.185E-03 -.236E-03
0.854E+02 0.922E+02 -.918E+03 -.944E+02 -.960E+02 0.932E+03 0.895E+01 0.377E+01 -.141E+02 0.165E-03 -.664E-04 -.141E-04
0.142E+02 -.237E+02 -.508E+03 -.350E+02 0.503E+02 0.502E+03 0.208E+02 -.266E+02 0.690E+01 0.216E-03 -.221E-03 -.225E-03
-.778E+02 -.169E+03 -.945E+03 0.106E+03 0.163E+03 0.971E+03 -.285E+02 0.599E+01 -.256E+02 -.313E-03 -.263E-03 -.700E-03
-.119E+03 0.632E+01 -.920E+03 0.142E+03 0.245E+02 0.930E+03 -.229E+02 -.309E+02 -.103E+02 -.965E-04 -.117E-03 0.148E-03
0.720E+02 -.146E+03 -.680E+03 -.838E+02 0.168E+03 0.653E+03 0.118E+02 -.220E+02 0.269E+02 0.269E-03 -.591E-03 0.666E-04
-.111E+03 0.108E+03 -.920E+03 0.108E+03 -.145E+03 0.932E+03 0.291E+01 0.367E+02 -.114E+02 0.731E-04 -.351E-03 -.503E-03
0.152E+03 -.136E+03 -.845E+03 -.183E+03 0.156E+03 0.829E+03 0.306E+02 -.206E+02 0.168E+02 -.139E-03 -.783E-03 -.689E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.439E-05 -.255E-03 0.564E-05
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.119E-04 -.159E-03 -.998E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.124E-03 0.244E-03 0.111E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.727E-04 0.168E-03 -.974E-05
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.266E-04 0.144E-03 0.124E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.122E-03 -.151E-03 -.131E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.988E-04 0.445E-03 0.231E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.106E-03 0.160E-03 -.628E-04
-.276E+02 0.399E+02 -.283E+02 0.329E+02 -.432E+02 0.236E+02 -.528E+01 0.337E+01 0.465E+01 0.186E-04 -.109E-04 -.643E-04
0.452E+02 0.542E+02 -.941E+02 -.509E+02 -.588E+02 0.907E+02 0.574E+01 0.462E+01 0.341E+01 0.231E-04 0.113E-03 -.403E-04
0.497E+02 -.741E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.455E+00 0.369E-04 -.631E-04 -.932E-04
-.258E+02 0.745E+02 -.160E+03 0.280E+02 -.822E+02 0.160E+03 -.219E+01 0.779E+01 -.317E+00 -.143E-04 0.554E-04 0.245E-05
0.229E+02 -.639E+01 -.193E+03 -.272E+02 0.398E+01 0.200E+03 0.431E+01 0.242E+01 -.637E+01 -.312E-04 -.125E-03 0.432E-04
-.759E+02 -.540E+02 -.162E+03 0.820E+02 0.595E+02 0.164E+03 -.611E+01 -.552E+01 -.128E+01 -.506E-04 -.169E-03 -.104E-03
-.659E+01 -.437E+01 -.196E+03 0.874E+01 0.353E+01 0.204E+03 -.213E+01 0.818E+00 -.795E+01 -.456E-04 -.111E-03 -.317E-03
0.352E+02 -.761E+02 -.203E+03 -.373E+02 0.810E+02 0.209E+03 0.212E+01 -.511E+01 -.623E+01 -.108E-04 -.314E-04 0.163E-04
-----------------------------------------------------------------------------------------------
-.921E+02 -.851E+02 0.476E+02 0.689E-12 0.256E-12 0.102E-11 0.921E+02 0.850E+02 -.477E+02 0.239E-02 -.199E-02 0.506E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.039817 0.018147 0.033797
3.58065 1.22216 7.20237 -0.055864 -0.052390 0.029580
2.96001 0.87644 14.27899 -0.056652 -0.000563 -0.010736
0.91763 3.88766 3.51309 -0.024491 -0.007830 0.093827
0.84938 3.73618 10.84339 -0.219719 0.285572 -0.638816
3.36384 3.62790 5.36278 0.018924 0.007152 0.077489
3.31780 3.41982 12.58613 0.030837 0.040150 -0.013178
1.19462 6.16473 8.95528 -0.034115 -0.144914 0.110565
3.63807 6.09720 7.19090 0.027999 0.019754 0.110498
3.07767 5.83419 14.37862 -0.040782 0.028972 -0.118059
1.04515 8.74535 3.44062 0.022023 -0.006323 0.100972
0.79931 8.55019 10.86674 0.179943 -0.026773 -0.070087
3.44327 8.50887 5.35962 -0.006135 -0.042160 0.109362
3.30236 8.20709 12.61628 -0.037327 -0.044257 0.031908
6.02722 1.70194 9.06670 0.055056 -0.089223 -0.214052
8.41137 0.97806 7.22696 0.064842 0.004586 0.015496
7.90591 1.20063 14.45932 0.037305 -0.000477 -0.035797
5.75312 3.60997 3.48643 0.011640 0.015640 0.093942
5.78579 4.15253 10.80634 -0.186503 0.878329 -0.305465
8.19149 3.40094 5.38287 0.023880 0.004243 0.093653
8.10352 3.45098 12.56331 -0.023587 -0.021557 -0.029250
6.09912 6.62892 9.02959 -0.066268 -0.057775 0.131928
8.47371 5.90592 7.15372 -0.011993 0.034348 0.089195
7.93960 6.41866 15.31286 -0.027311 -0.046788 0.001217
5.82431 8.48726 3.46446 -0.003523 0.014464 0.094346
5.68854 9.02657 10.85883 0.369990 -0.650736 0.543637
8.28989 8.29991 5.31138 0.006522 -0.008132 0.134938
8.12832 8.34738 12.77763 -0.012752 0.030532 -0.013145
9.39398 3.79645 15.24154 0.030168 0.018086 0.004829
5.29259 2.13351 15.30945 -0.002016 0.084019 0.122512
6.09487 4.71722 16.92151 0.095261 -0.086237 -0.051714
0.63546 0.18203 2.42785 -0.013534 -0.007498 -0.033711
0.73207 0.31376 10.27931 -0.125404 0.028072 -0.118338
2.87554 2.37976 6.29488 -0.006772 0.044315 -0.025184
2.98459 1.84304 12.95364 0.006936 -0.004032 -0.006947
1.44258 2.65182 2.52740 0.006969 0.005344 -0.044100
1.45982 2.72874 9.72879 -0.024320 -0.075379 -0.038657
4.01271 4.80434 6.28263 0.006582 -0.111862 -0.062331
3.43786 4.31405 13.94674 -0.005419 -0.006377 0.018572
4.47080 3.04400 4.31939 0.060291 -0.022971 -0.055743
4.30768 3.68722 11.26732 -0.521960 -0.672325 1.367053
2.10813 4.27747 4.56105 -0.072833 0.018734 -0.059870
1.86436 3.95736 12.05534 -0.002552 -0.004517 0.005060
2.54297 0.71836 8.35384 0.042624 -0.000016 -0.028767
1.46532 0.73380 14.92008 -0.014011 -0.011398 -0.013277
0.07447 1.44374 7.88135 -0.019844 0.029121 -0.046115
8.72891 2.26567 15.41371 -0.022590 -0.003455 0.005273
0.43282 5.10407 2.57692 0.003266 -0.001284 -0.021587
0.62879 5.16990 10.11027 -0.215435 0.100852 -0.315424
2.94232 7.26556 6.29074 -0.024089 0.084716 -0.071010
3.62066 6.70657 13.10338 -0.031522 -0.006929 0.035149
1.55355 7.46494 2.50534 0.000664 -0.013887 -0.036008
1.34154 7.61766 9.66182 -0.025175 0.082149 0.063313
4.04763 9.70253 6.29233 0.016902 -0.064885 -0.047813
3.62523 9.20003 13.86681 0.013407 -0.042325 -0.010737
4.58206 7.92083 4.35471 0.066742 0.007032 -0.048103
4.22387 8.51366 11.33720 0.440699 0.314472 -0.569544
2.21342 9.14452 4.50882 -0.072394 0.020193 -0.060601
1.75407 8.46999 12.18147 0.038869 0.024265 0.021283
2.63791 5.65983 8.40368 0.019541 0.019641 -0.054790
0.21787 6.29261 7.66720 0.005479 0.044445 -0.053167
9.09162 5.32145 15.86819 -0.018990 0.028811 -0.003560
5.37499 9.65934 2.45523 0.032581 -0.019895 -0.030733
5.54627 0.81586 10.35004 0.082171 -0.044211 0.236070
7.90330 1.93310 6.01566 -0.023166 0.066925 -0.034724
7.60449 1.95808 13.03021 0.001923 0.024452 0.010796
6.27660 2.34148 2.54339 -0.003047 -0.009272 -0.037435
6.35765 3.19769 9.61702 0.057696 -0.048538 0.192585
8.50401 4.36893 6.64983 -0.002290 -0.109597 -0.089569
8.90941 4.19734 13.73583 0.001616 0.021688 0.015105
9.43985 3.24281 4.36181 0.097239 -0.017629 -0.078388
9.16057 3.21527 11.41894 1.110885 -0.288729 -1.739373
6.91752 3.98328 4.56456 -0.073369 0.020930 -0.056428
6.81780 4.26359 12.05923 0.002826 -0.002821 0.003560
7.33201 0.98390 8.43668 -0.097577 0.030846 0.058335
6.49928 0.97090 15.28389 -0.030104 -0.011929 0.003136
4.89063 1.84584 7.92346 0.034977 0.015933 0.046623
3.83407 1.45110 15.54175 0.046353 0.027369 0.026459
5.33828 4.79881 2.48351 0.016699 0.010116 -0.050557
5.66636 5.67604 10.26968 -0.180231 0.022765 -0.320143
7.98832 6.81285 5.89714 -0.018557 0.074477 -0.069391
8.01017 7.01291 13.75833 0.017982 -0.002556 -0.011177
6.31671 7.20436 2.52549 0.008252 -0.000574 -0.032476
6.25662 8.12866 9.63391 -0.013466 0.112145 -0.057706
8.60621 9.23844 6.60336 0.006062 -0.079498 -0.066279
8.60444 9.53985 13.91576 0.025798 0.021596 0.005503
9.53717 8.16664 4.29089 0.095546 -0.003898 -0.076345
9.06503 8.10797 11.39279 -0.929606 0.201197 1.955042
7.01990 8.89665 4.49628 -0.082932 0.052962 -0.079819
6.69427 8.85708 12.17171 -0.009762 0.001674 -0.013998
7.50172 6.09504 8.43550 0.008081 -0.018640 -0.034675
6.55179 5.58765 15.58665 0.010957 0.014433 0.079526
5.00684 6.67406 7.83667 -0.035529 0.013581 -0.087183
3.89168 6.02787 15.76766 -0.027718 0.173153 0.220128
5.47909 3.28672 16.42116 -0.023768 -0.051200 -0.060372
5.29413 2.71267 13.76586 -0.020930 0.007813 0.000303
8.12451 7.64206 16.39111 0.010023 0.009819 0.023725
1.17911 3.57003 15.73549 -0.005218 -0.013388 -0.002092
1.52859 6.33845 14.55274 0.031658 -0.008195 -0.005199
7.39682 4.23799 17.82545 0.020561 -0.027974 0.011762
5.10650 5.54958 17.94988 0.023866 -0.013956 0.017766
0.94317 1.12583 2.52410 -0.000683 -0.005064 0.006079
1.88421 2.93589 1.71068 0.006915 -0.012329 0.020265
0.87289 5.99837 2.57787 -0.000361 -0.008127 0.011526
1.98471 7.71363 1.67129 0.001209 -0.009680 0.035060
5.71013 0.85173 2.54231 0.001211 -0.014530 -0.011702
6.65283 2.60701 1.68821 0.002073 -0.006643 0.025829
5.71277 5.72099 2.54868 0.005482 -0.007003 0.008960
6.70632 7.45709 1.67235 0.008029 -0.012023 0.031644
5.97178 2.27400 13.20415 0.019479 0.013617 -0.013699
0.78772 0.17736 14.48609 0.004895 0.011294 0.003718
7.51532 8.39536 16.31068 0.017208 0.016308 0.013966
1.42313 2.62041 15.75997 0.009586 0.016286 -0.000448
1.02665 6.02827 15.33357 -0.025318 0.009851 -0.020410
8.09026 4.90254 17.96339 0.078337 0.014894 0.007194
5.38051 5.43643 18.87568 0.017459 -0.017858 -0.024402
3.61828 6.63633 16.47408 0.050330 -0.141246 -0.179650
-----------------------------------------------------------------------------------
total drift: -0.020513 -0.018682 0.034310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5942042071 eV
energy without entropy= -846.7457637112 energy(sigma->0) = -846.64472404
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.457 2.008
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.622 0.949 0.467 2.038
30 0.625 0.972 0.492 2.088
31 0.621 0.949 0.469 2.039
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.990 0.007 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.244
92 1.240 2.965 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.240 2.976 0.010 4.226
95 1.228 3.000 0.005 4.233
96 1.247 2.977 0.011 4.235
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.957 0.010 4.212
100 1.245 2.954 0.011 4.210
101 1.247 2.947 0.011 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.15 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1079.092
User time (sec): 867.244
System time (sec): 211.848
Elapsed time (sec): 1079.268
Maximum memory used (kb): 949268.
Average memory used (kb): N/A
Minor page faults: 337831
Major page faults: 0
Voluntary context switches: 25479