./iterations/neb0_image09_iter63_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 17:38:58
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- 94 1.62 39 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 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 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.372 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
0.303789920 0.089936330 0.609499270
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340485120 0.350947070 0.537228370
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315951710 0.598724140 0.613819960
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338912310 0.842251850 0.538520160
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811345120 0.123188930 0.617180100
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831607990 0.354140580 0.536254100
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814788350 0.658677670 0.653611430
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834163040 0.856640600 0.545400750
0.964043150 0.389566500 0.650573900
0.543166770 0.218911660 0.653465110
0.625286340 0.484209960 0.722302970
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306322250 0.189160070 0.552925550
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352837750 0.442742430 0.595318390
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191329850 0.406123630 0.514579200
0.260968990 0.073721060 0.356579720
0.150390770 0.075322080 0.636860360
0.007642540 0.148162020 0.336411780
0.895799370 0.232493800 0.657924360
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.371663280 0.688255140 0.559337020
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372035920 0.944136790 0.591894930
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180035170 0.869157720 0.519960520
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932988550 0.546058480 0.677331160
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780421790 0.200928080 0.556176760
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914325650 0.430730200 0.586304710
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699672080 0.437536720 0.514744130
0.752439570 0.100971920 0.360115750
0.667011710 0.099621610 0.652378820
0.501895550 0.189427200 0.338209490
0.393496800 0.148860600 0.663395890
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822055540 0.719668430 0.587260390
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883055610 0.979003330 0.593979320
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686999300 0.908939550 0.519545010
0.769855280 0.625497020 0.360065400
0.672375290 0.573392140 0.665277640
0.513820880 0.684917630 0.334504850
0.399341270 0.618511440 0.672994120
0.562259150 0.337267090 0.700913470
0.543345600 0.278370960 0.587581900
0.833718110 0.784224360 0.699641050
0.120995480 0.366329720 0.671666950
0.156914010 0.650483890 0.621195260
0.759084430 0.434875650 0.760861940
0.524147640 0.569530270 0.766213740
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
0.612872270 0.233340070 0.563606370
0.080860310 0.018203080 0.618331690
0.771210940 0.861526790 0.696192060
0.146036960 0.268882200 0.672705420
0.105395760 0.618621130 0.654512590
0.830211230 0.503096180 0.766753740
0.552105150 0.557925450 0.805648490
0.371309030 0.681211380 0.703237900
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
0.30378992 0.08993633 0.60949927
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34048512 0.35094707 0.53722837
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31595171 0.59872414 0.61381996
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33891231 0.84225185 0.53852016
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81134512 0.12318893 0.61718010
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83160799 0.35414058 0.53625410
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81478835 0.65867767 0.65361143
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83416304 0.85664060 0.54540075
0.96404315 0.38956650 0.65057390
0.54316677 0.21891166 0.65346511
0.62528634 0.48420996 0.72230297
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30632225 0.18916007 0.55292555
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35283775 0.44274243 0.59531839
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132985 0.40612363 0.51457920
0.26096899 0.07372106 0.35657972
0.15039077 0.07532208 0.63686036
0.00764254 0.14816202 0.33641178
0.89579937 0.23249380 0.65792436
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37166328 0.68825514 0.55933702
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37203592 0.94413679 0.59189493
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18003517 0.86915772 0.51996052
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93298855 0.54605848 0.67733116
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78042179 0.20092808 0.55617676
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91432565 0.43073020 0.58630471
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69967208 0.43753672 0.51474413
0.75243957 0.10097192 0.36011575
0.66701171 0.09962161 0.65237882
0.50189555 0.18942720 0.33820949
0.39349680 0.14886060 0.66339589
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82205554 0.71966843 0.58726039
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88305561 0.97900333 0.59397932
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68699930 0.90893955 0.51954501
0.76985528 0.62549702 0.36006540
0.67237529 0.57339214 0.66527764
0.51382088 0.68491763 0.33450485
0.39934127 0.61851144 0.67299412
0.56225915 0.33726709 0.70091347
0.54334560 0.27837096 0.58758190
0.83371811 0.78422436 0.69964105
0.12099548 0.36632972 0.67166695
0.15691401 0.65048389 0.62119526
0.75908443 0.43487565 0.76086194
0.52414764 0.56953027 0.76621374
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
0.61287227 0.23334007 0.56360637
0.08086031 0.01820308 0.61833169
0.77121094 0.86152679 0.69619206
0.14603696 0.26888220 0.67270542
0.10539576 0.61862113 0.65451259
0.83021123 0.50309618 0.76675374
0.55210515 0.55792545 0.80564849
0.37130903 0.68121138 0.70323790
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96022619 0.87636838 14.27915386
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31779596 3.41974055 12.58601434
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07873457 5.83415961 14.38037760
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30247000 8.20717155 12.61627798
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90600648 1.20039235 14.45909789
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10345437 3.45085914 12.56318945
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93955841 6.41836599 15.31259943
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12835159 8.34738013 12.77747424
9.39394495 3.79606064 15.24143715
5.29279082 2.13314527 15.30917149
6.09299019 4.71829680 16.92188284
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98490203 1.84323625 12.95376285
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43816394 4.31422392 13.94692874
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86437928 3.95739861 12.05539683
2.54296535 0.71836160 8.35383557
1.46545579 0.73396245 14.92016072
0.07447136 1.44373813 7.88134753
8.72895572 2.26549399 15.41364137
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.62160593 6.70657833 13.10396872
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62523706 9.19997101 13.86672501
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75432031 8.46935095 12.18146868
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09133899 5.32096857 15.86829767
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60467966 1.95790751 13.02993116
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90948172 4.19717290 13.73575913
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81782864 4.26349781 12.05926076
7.33201195 0.98390270 8.43667655
6.49957555 0.97074485 15.28372223
4.89063085 1.84583925 7.92346370
3.83435874 1.45054532 15.54182662
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01037224 7.01267948 13.75814849
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60477644 9.53972173 13.91555744
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69434102 8.85699784 12.17173424
7.50171620 6.09504312 8.43549697
6.55183999 5.58731650 15.58591166
5.00683508 6.67405656 7.83667258
3.89130912 6.02697340 15.76669089
5.47883308 3.28643845 16.42077648
5.29453340 2.71253571 13.76568073
8.12401605 7.64173312 16.39096663
1.17901868 3.56963402 15.73559837
1.52902033 6.33852318 14.55316377
7.39676159 4.23756749 17.82523005
5.10746233 5.54968520 17.95061031
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
5.97202352 2.27374031 13.20398968
0.78792874 0.17737664 14.48607697
7.51492619 8.39499273 16.31016480
1.42303087 2.62007420 15.75992731
1.02701001 6.02804225 15.33371151
8.08984389 4.90233017 17.96326126
5.37988926 5.43660412 18.87447502
3.61815401 6.63794167 16.47523249
--------------------------------------------------------------------------------------------------------
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 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236395E+04 (-0.2386301E+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 = 46156.36289703
-Hartree energ DENC = -76262.21999627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90911556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01284227
eigenvalues EBANDS = -1930.72939590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.39537910 eV
energy without entropy = 4236.38253683 energy(sigma->0) = 4236.39109834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664176E+04 (-0.4564084E+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 = 46156.36289703
-Hartree energ DENC = -76262.21999627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90911556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01022533
eigenvalues EBANDS = -6594.90299976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.78084170 eV
energy without entropy = -427.79106704 energy(sigma->0) = -427.78425015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151531E+03 (-0.5129846E+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 = 46156.36289703
-Hartree energ DENC = -76262.21999627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90911556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18819631
eigenvalues EBANDS = -7110.23402630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93389726 eV
energy without entropy = -943.12209357 energy(sigma->0) = -942.99662937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229672E+02 (-0.1225160E+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 = 46156.36289703
-Hartree energ DENC = -76262.21999627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90911556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19211078
eigenvalues EBANDS = -7122.53466118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23061768 eV
energy without entropy = -955.42272846 energy(sigma->0) = -955.29465460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4042831E+00 (-0.4037474E+00)
number of electron 560.0000420 magnetization
augmentation part 51.8779552 magnetization
Broyden mixing:
rms(total) = 0.81249E+01 rms(broyden)= 0.81193E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -76262.21999627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90911556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19193855
eigenvalues EBANDS = -7122.93877210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63490083 eV
energy without entropy = -955.82683937 energy(sigma->0) = -955.69888034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079900E+03 (-0.4714410E+02)
number of electron 560.0000352 magnetization
augmentation part 42.2383893 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37599E+01
rms(prec ) = 0.37958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -77586.96933810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75829145
PAW double counting = 45905.75664670 -45509.12045690
entropy T*S EENTRO = 0.06593138
eigenvalues EBANDS = -5750.21600830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64486574 eV
energy without entropy = -847.71079712 energy(sigma->0) = -847.66684287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5642342E+00 (-0.1467590E+01)
number of electron 560.0000350 magnetization
augmentation part 41.5572104 magnetization
Broyden mixing:
rms(total) = 0.14758E+01 rms(broyden)= 0.14756E+01
rms(prec ) = 0.15061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
1.2840 1.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -77806.36923605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90212942
PAW double counting = 65529.08357431 -65132.12555930
entropy T*S EENTRO = 0.10721878
eigenvalues EBANDS = -5541.75882675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08063156 eV
energy without entropy = -847.18785034 energy(sigma->0) = -847.11637115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3439677E+00 (-0.1704511E+00)
number of electron 560.0000353 magnetization
augmentation part 41.7715528 magnetization
Broyden mixing:
rms(total) = 0.60580E+00 rms(broyden)= 0.60572E+00
rms(prec ) = 0.62440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
1.0727 1.0727 2.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -77922.10045922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94649961
PAW double counting = 75849.95997763 -75453.03437522
entropy T*S EENTRO = 0.05267152
eigenvalues EBANDS = -5429.64104621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73666386 eV
energy without entropy = -846.78933538 energy(sigma->0) = -846.75422103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.9608238E-01 (-0.6679369E-01)
number of electron 560.0000354 magnetization
augmentation part 41.7016781 magnetization
Broyden mixing:
rms(total) = 0.13910E+00 rms(broyden)= 0.13892E+00
rms(prec ) = 0.15392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
2.4643 1.1394 1.1394 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78041.42644963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20108112
PAW double counting = 83019.05097155 -82622.68631682
entropy T*S EENTRO = 0.08013881
eigenvalues EBANDS = -5314.94007454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64058148 eV
energy without entropy = -846.72072030 energy(sigma->0) = -846.66729442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.1717307E-01 (-0.1826431E-01)
number of electron 560.0000353 magnetization
augmentation part 41.6677147 magnetization
Broyden mixing:
rms(total) = 0.14987E+00 rms(broyden)= 0.14922E+00
rms(prec ) = 0.17372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
2.4802 1.2917 1.0469 0.9069 0.4244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78070.06782841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11717985
PAW double counting = 83194.42911580 -82798.06904718
entropy T*S EENTRO = 0.12526913
eigenvalues EBANDS = -5287.23816563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62340841 eV
energy without entropy = -846.74867754 energy(sigma->0) = -846.66516479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.2227581E-01 (-0.8119464E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6627608 magnetization
Broyden mixing:
rms(total) = 0.11785E+00 rms(broyden)= 0.11704E+00
rms(prec ) = 0.13244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
2.5362 1.2098 1.1053 0.8593 0.8593 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78078.05707070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24297517
PAW double counting = 83088.56189222 -82692.17027430
entropy T*S EENTRO = 0.13465752
eigenvalues EBANDS = -5279.39338054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60113260 eV
energy without entropy = -846.73579012 energy(sigma->0) = -846.64601844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) :-0.2790458E-02 (-0.9490113E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6691123 magnetization
Broyden mixing:
rms(total) = 0.79852E-01 rms(broyden)= 0.79301E-01
rms(prec ) = 0.10158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.5490 1.7183 1.0107 1.0107 1.0168 0.3983 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78088.17463884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35724162
PAW double counting = 83101.93775205 -82705.51603869
entropy T*S EENTRO = 0.13050629
eigenvalues EBANDS = -5269.41881350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60392306 eV
energy without entropy = -846.73442935 energy(sigma->0) = -846.64742515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1609609E-01 (-0.1113599E-01)
number of electron 560.0000352 magnetization
augmentation part 41.6702619 magnetization
Broyden mixing:
rms(total) = 0.76635E-01 rms(broyden)= 0.76044E-01
rms(prec ) = 0.92037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
2.5701 1.5241 1.0767 1.0767 1.0622 0.3934 0.3934 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78100.76818742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50230866
PAW double counting = 82792.61548902 -82396.12689157
entropy T*S EENTRO = 0.14114512
eigenvalues EBANDS = -5257.03175880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58782697 eV
energy without entropy = -846.72897209 energy(sigma->0) = -846.63487534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.5340406E-02 (-0.2902147E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6672718 magnetization
Broyden mixing:
rms(total) = 0.38459E-01 rms(broyden)= 0.38001E-01
rms(prec ) = 0.52621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.5089 2.2647 1.0135 1.0135 0.9548 0.9548 0.4086 0.4086 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78106.50677508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54969213
PAW double counting = 82788.01400021 -82391.51795771
entropy T*S EENTRO = 0.14387601
eigenvalues EBANDS = -5251.34539015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58248656 eV
energy without entropy = -846.72636257 energy(sigma->0) = -846.63044523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6631766E-03 (-0.3653614E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6663768 magnetization
Broyden mixing:
rms(total) = 0.52074E-01 rms(broyden)= 0.51666E-01
rms(prec ) = 0.69318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.4963 2.4963 1.0420 1.0420 1.0443 1.0443 0.5753 0.5753 0.4034 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78121.27178525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65536595
PAW double counting = 82540.36787749 -82143.81923627
entropy T*S EENTRO = 0.14792197
eigenvalues EBANDS = -5236.74203530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58182338 eV
energy without entropy = -846.72974535 energy(sigma->0) = -846.63113071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3867784E-02 (-0.1217863E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6634104 magnetization
Broyden mixing:
rms(total) = 0.21823E-01 rms(broyden)= 0.21636E-01
rms(prec ) = 0.29582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.5932 2.4292 1.2217 1.2217 1.0385 1.0385 0.6638 0.6638 0.4966 0.4343
0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78131.77225466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71847674
PAW double counting = 82477.79204808 -82081.22401625
entropy T*S EENTRO = 0.14805480
eigenvalues EBANDS = -5226.32033234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57795560 eV
energy without entropy = -846.72601040 energy(sigma->0) = -846.62730720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1249462E-02 (-0.4923677E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6652810 magnetization
Broyden mixing:
rms(total) = 0.13244E-01 rms(broyden)= 0.13082E-01
rms(prec ) = 0.18900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.7442 2.4952 1.1736 1.1736 1.0993 1.0993 0.7575 0.6451 0.6451 0.5251
0.4152 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78140.53569935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73762445
PAW double counting = 82479.18707489 -82082.60527850
entropy T*S EENTRO = 0.14925533
eigenvalues EBANDS = -5217.59224991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57920506 eV
energy without entropy = -846.72846039 energy(sigma->0) = -846.62895684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1540433E-02 (-0.1803843E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6660755 magnetization
Broyden mixing:
rms(total) = 0.86962E-02 rms(broyden)= 0.86701E-02
rms(prec ) = 0.13380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
3.2449 2.5648 1.4085 1.4085 1.1604 1.1604 0.7971 0.7971 0.6123 0.6123
0.4921 0.4214 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78147.17653452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76044177
PAW double counting = 82465.99642077 -82069.40624483
entropy T*S EENTRO = 0.15088597
eigenvalues EBANDS = -5210.98578267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58074549 eV
energy without entropy = -846.73163146 energy(sigma->0) = -846.63104081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4127578E-02 (-0.2444359E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6658558 magnetization
Broyden mixing:
rms(total) = 0.15464E-01 rms(broyden)= 0.15409E-01
rms(prec ) = 0.20567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
3.7132 2.5716 1.9598 1.1627 1.1627 1.0473 0.8209 0.8209 0.7521 0.7521
0.5019 0.5019 0.4140 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78157.03065071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79467425
PAW double counting = 82456.70982776 -82060.11240859
entropy T*S EENTRO = 0.15186136
eigenvalues EBANDS = -5201.17824516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58487307 eV
energy without entropy = -846.73673443 energy(sigma->0) = -846.63549352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1992846E-02 (-0.1843186E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6654711 magnetization
Broyden mixing:
rms(total) = 0.58089E-02 rms(broyden)= 0.56778E-02
rms(prec ) = 0.72007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
3.9477 2.5924 2.0683 1.0391 1.0788 1.0788 1.0487 1.0487 0.7228 0.7228
0.5432 0.5432 0.4665 0.4184 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78161.31704232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80067971
PAW double counting = 82491.50516335 -82094.91119164
entropy T*S EENTRO = 0.15160371
eigenvalues EBANDS = -5196.89614675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58686592 eV
energy without entropy = -846.73846963 energy(sigma->0) = -846.63740049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1468404E-02 (-0.4476093E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6648794 magnetization
Broyden mixing:
rms(total) = 0.40512E-02 rms(broyden)= 0.40461E-02
rms(prec ) = 0.51793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
4.3317 2.6251 2.0725 1.2890 1.2890 1.0758 1.0758 1.1010 0.7182 0.7182
0.6211 0.6211 0.5776 0.4979 0.4168 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78163.89083725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80898764
PAW double counting = 82502.98061463 -82106.38917417
entropy T*S EENTRO = 0.15196383
eigenvalues EBANDS = -5194.32995702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58833432 eV
energy without entropy = -846.74029815 energy(sigma->0) = -846.63898893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1775798E-02 (-0.1676468E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6642671 magnetization
Broyden mixing:
rms(total) = 0.25992E-02 rms(broyden)= 0.25917E-02
rms(prec ) = 0.33806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
5.3748 2.6646 2.4470 1.3955 1.1952 1.1952 1.0490 1.0490 0.9145 0.9145
0.7023 0.7023 0.2381 0.5423 0.5423 0.4180 0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78166.37008710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81405912
PAW double counting = 82515.83610930 -82119.24846712
entropy T*S EENTRO = 0.15202957
eigenvalues EBANDS = -5191.85382190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59011012 eV
energy without entropy = -846.74213969 energy(sigma->0) = -846.64078664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.9980480E-03 (-0.6618425E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6642505 magnetization
Broyden mixing:
rms(total) = 0.16136E-02 rms(broyden)= 0.16090E-02
rms(prec ) = 0.20235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
6.1780 2.8093 2.5372 1.4082 1.4082 1.3546 0.9734 0.9734 1.0638 0.8739
0.8739 0.7110 0.7110 0.2381 0.5479 0.5479 0.4178 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78168.05805367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81529695
PAW double counting = 82526.14173207 -82129.55593351
entropy T*S EENTRO = 0.15203729
eigenvalues EBANDS = -5190.16625533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59110817 eV
energy without entropy = -846.74314545 energy(sigma->0) = -846.64178726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.4606459E-03 (-0.4008911E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6643310 magnetization
Broyden mixing:
rms(total) = 0.15484E-02 rms(broyden)= 0.15415E-02
rms(prec ) = 0.20146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
7.0439 2.9928 2.5217 2.1083 1.2770 1.2770 0.9883 0.9883 0.9248 0.9248
0.9959 0.9266 0.7172 0.7172 0.2381 0.5442 0.5442 0.4179 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78168.57127639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81355926
PAW double counting = 82526.70649278 -82130.12138641
entropy T*S EENTRO = 0.15196532
eigenvalues EBANDS = -5189.65099140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59156881 eV
energy without entropy = -846.74353413 energy(sigma->0) = -846.64222392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2864465E-03 (-0.2415589E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6643929 magnetization
Broyden mixing:
rms(total) = 0.58791E-03 rms(broyden)= 0.57649E-03
rms(prec ) = 0.74083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
7.4263 3.0226 2.5050 2.1947 1.3266 1.3266 1.0623 1.0623 1.0353 1.0353
0.9938 0.7207 0.7207 0.8264 0.8264 0.2381 0.5423 0.5423 0.4179 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78168.90159142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81271952
PAW double counting = 82523.68706026 -82127.10180962
entropy T*S EENTRO = 0.15195936
eigenvalues EBANDS = -5189.32026138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59185526 eV
energy without entropy = -846.74381462 energy(sigma->0) = -846.64250838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8660607E-04 (-0.8015075E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6644098 magnetization
Broyden mixing:
rms(total) = 0.44280E-03 rms(broyden)= 0.44157E-03
rms(prec ) = 0.53692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
7.5050 3.3437 2.5469 1.9992 1.9992 1.2063 1.2063 1.1048 1.1048 0.9778
0.9778 0.7155 0.7155 0.8499 0.8499 0.7242 0.2381 0.5423 0.5423 0.4731
0.4179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78168.92962032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81261390
PAW double counting = 82522.64077482 -82126.05526372
entropy T*S EENTRO = 0.15187459
eigenvalues EBANDS = -5189.29238916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59194186 eV
energy without entropy = -846.74381645 energy(sigma->0) = -846.64256673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6636661E-04 (-0.7158206E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6643950 magnetization
Broyden mixing:
rms(total) = 0.38160E-03 rms(broyden)= 0.37907E-03
rms(prec ) = 0.49873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
7.8076 3.7888 2.6186 2.4134 2.0932 1.2967 1.2967 1.0633 1.0633 1.0388
1.0388 0.7166 0.7166 0.8392 0.8392 0.7541 0.7541 0.2381 0.5423 0.5423
0.4179 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78168.90652116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81264899
PAW double counting = 82522.36726895 -82125.78166499
entropy T*S EENTRO = 0.15179486
eigenvalues EBANDS = -5189.31560291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59200823 eV
energy without entropy = -846.74380309 energy(sigma->0) = -846.64260652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2020024E-04 (-0.3812464E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6643984 magnetization
Broyden mixing:
rms(total) = 0.26426E-03 rms(broyden)= 0.26310E-03
rms(prec ) = 0.28813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
7.7331 3.8186 2.5875 2.5875 2.1894 1.3245 1.3245 1.0859 1.0859 1.0405
1.0405 0.8939 0.8939 0.7150 0.7150 0.2381 0.7458 0.7458 0.4179 0.5421
0.5421 0.4732 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78168.92785308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81284061
PAW double counting = 82521.68292996 -82125.09711494
entropy T*S EENTRO = 0.15178990
eigenvalues EBANDS = -5189.29468891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59202843 eV
energy without entropy = -846.74381833 energy(sigma->0) = -846.64262507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3849222E-05 (-0.1028265E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6643984 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.36289703
-Hartree energ DENC = -78168.92272567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81280411
PAW double counting = 82521.48278209 -82124.89691003
entropy T*S EENTRO = 0.15178285
eigenvalues EBANDS = -5189.29983366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59203228 eV
energy without entropy = -846.74381513 energy(sigma->0) = -846.64262656
--------------------------------------------------------------------------------------------------------
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 -90.1094 3 -90.1404 4 -89.9233 5 -89.9631
6 -90.1066 7 -90.2657 8 -90.0465 9 -90.0644 10 -89.6105
11 -89.9227 12 -90.2109 13 -90.1041 14 -90.0022 15 -90.2130
16 -90.0715 17 -90.9459 18 -89.9271 19 -90.1767 20 -90.0769
21 -90.2399 22 -90.0076 23 -89.9999 24 -90.5230 25 -89.9280
26 -90.3276 27 -90.0881 28 -91.0613 29 -90.6334 30 -90.4021
31 -90.1321 32 -75.4776 33 -76.0779 34 -75.9855 35 -76.0280
36 -76.4721 37 -75.9461 38 -75.9803 39 -75.6449 40 -75.9889
41 -76.1184 42 -76.0101 43 -75.7425 44 -75.9706 45 -76.2407
46 -75.9469 47 -76.4760 48 -75.4604 49 -75.9346 50 -75.9398
51 -75.8034 52 -76.4588 53 -76.0617 54 -75.9970 55 -76.1170
56 -75.9963 57 -76.0877 58 -76.0061 59 -76.1479 60 -75.9405
61 -75.9145 62 -76.3206 63 -75.4668 64 -76.2505 65 -75.9491
66 -76.6886 67 -76.5053 68 -76.1936 69 -75.9519 70 -76.3774
71 -76.0100 72 -76.1825 73 -76.0031 74 -76.3272 75 -76.0098
76 -76.5065 77 -76.0594 78 -76.2013 79 -75.4650 80 -75.8685
81 -75.9312 82 -76.3740 83 -76.5102 84 -75.9822 85 -75.9801
86 -76.7021 87 -76.0198 88 -76.3131 89 -76.0158 90 -76.2244
91 -75.9478 92 -75.9940 93 -75.9582 94 -75.7844 95 -76.2190
96 -76.2047 97 -76.1477 98 -76.1267 99 -75.7324 100 -75.7645
101 -75.9855 102 -38.9574 103 -40.7030 104 -38.9707 105 -40.6819
106 -38.9399 107 -40.7304 108 -38.9583 109 -40.7366 110 -40.2028
111 -40.2129 112 -40.4131 113 -39.9855 114 -39.7537 115 -40.1107
116 -40.3255 117 -39.9969
E-fermi : -2.3077 XC(G=0): -6.1317 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1885 2.00000
2 -21.6790 2.00000
3 -21.6177 2.00000
4 -21.5220 2.00000
5 -21.4865 2.00000
6 -21.3712 2.00000
7 -21.3656 2.00000
8 -21.3485 2.00000
9 -21.3177 2.00000
10 -21.2742 2.00000
11 -21.2672 2.00000
12 -21.2505 2.00000
13 -21.1697 2.00000
14 -21.1117 2.00000
15 -21.0015 2.00000
16 -20.9565 2.00000
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20 -20.8040 2.00000
21 -20.7710 2.00000
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23 -20.7513 2.00000
24 -20.6832 2.00000
25 -20.5792 2.00000
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27 -20.4377 2.00000
28 -20.4001 2.00000
29 -20.3330 2.00000
30 -20.3193 2.00000
31 -20.3112 2.00000
32 -20.2765 2.00000
33 -20.2392 2.00000
34 -20.1794 2.00000
35 -20.1614 2.00000
36 -20.1189 2.00000
37 -20.0897 2.00000
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39 -20.0550 2.00000
40 -20.0195 2.00000
41 -19.9817 2.00000
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44 -19.9034 2.00000
45 -19.8704 2.00000
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53 -19.7019 2.00000
54 -19.6870 2.00000
55 -19.6679 2.00000
56 -19.6645 2.00000
57 -19.6516 2.00000
58 -19.6402 2.00000
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60 -19.6371 2.00000
61 -19.6266 2.00000
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63 -19.6161 2.00000
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65 -19.5822 2.00000
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67 -19.5544 2.00000
68 -19.5496 2.00000
69 -19.5459 2.00000
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76 -10.7080 2.00000
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78 -10.6485 2.00000
79 -10.6223 2.00000
80 -10.4754 2.00000
81 -10.3225 2.00000
82 -9.9686 2.00000
83 -9.9536 2.00000
84 -9.8770 2.00000
85 -9.7722 2.00000
86 -9.7553 2.00000
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89 -9.6679 2.00000
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91 -9.5578 2.00000
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93 -8.9965 2.00000
94 -8.9009 2.00000
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98 -8.7157 2.00000
99 -8.6133 2.00000
100 -8.5674 2.00000
101 -8.5384 2.00000
102 -8.5005 2.00000
103 -8.4030 2.00000
104 -8.3409 2.00000
105 -8.2902 2.00000
106 -8.2252 2.00000
107 -8.1628 2.00000
108 -8.1075 2.00000
109 -8.0273 2.00000
110 -8.0197 2.00000
111 -8.0045 2.00000
112 -7.9897 2.00000
113 -7.8956 2.00000
114 -7.8810 2.00000
115 -7.8671 2.00000
116 -7.8253 2.00000
117 -7.8162 2.00000
118 -7.8005 2.00000
119 -7.7412 2.00000
120 -7.7144 2.00000
121 -7.6886 2.00000
122 -7.6416 2.00000
123 -7.6382 2.00000
124 -7.6018 2.00000
125 -7.5524 2.00000
126 -7.5283 2.00000
127 -7.5058 2.00000
128 -7.4760 2.00000
129 -7.4514 2.00000
130 -7.4250 2.00000
131 -7.3962 2.00000
132 -7.3906 2.00000
133 -7.3397 2.00000
134 -7.3296 2.00000
135 -7.3273 2.00000
136 -7.2308 2.00000
137 -7.1874 2.00000
138 -7.1582 2.00000
139 -6.9536 2.00000
140 -6.8511 2.00000
141 -6.7097 2.00000
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143 -6.0519 2.00000
144 -5.8062 2.00000
145 -5.7414 2.00000
146 -5.6636 2.00000
147 -5.6505 2.00000
148 -5.5738 2.00000
149 -5.4907 2.00000
150 -5.4615 2.00000
151 -5.4142 2.00000
152 -5.4012 2.00000
153 -5.3796 2.00000
154 -5.3454 2.00000
155 -5.3307 2.00000
156 -5.2827 2.00000
157 -5.2668 2.00000
158 -5.2649 2.00000
159 -5.2401 2.00000
160 -5.2074 2.00000
161 -5.1829 2.00000
162 -5.1469 2.00000
163 -5.1326 2.00000
164 -5.1216 2.00000
165 -5.1057 2.00000
166 -5.0799 2.00000
167 -5.0260 2.00000
168 -4.9898 2.00000
169 -4.9562 2.00000
170 -4.9254 2.00000
171 -4.9029 2.00000
172 -4.8827 2.00000
173 -4.8772 2.00000
174 -4.8319 2.00000
175 -4.8222 2.00000
176 -4.8038 2.00000
177 -4.7775 2.00000
178 -4.7526 2.00000
179 -4.7053 2.00000
180 -4.6924 2.00000
181 -4.6644 2.00000
182 -4.6391 2.00000
183 -4.6327 2.00000
184 -4.6148 2.00000
185 -4.5787 2.00000
186 -4.5571 2.00000
187 -4.5419 2.00000
188 -4.5345 2.00000
189 -4.5291 2.00000
190 -4.5112 2.00000
191 -4.4890 2.00000
192 -4.4350 2.00000
193 -4.4262 2.00000
194 -4.4082 2.00000
195 -4.3938 2.00000
196 -4.3877 2.00000
197 -4.3384 2.00000
198 -4.3290 2.00000
199 -4.3228 2.00000
200 -4.2698 2.00000
201 -4.2394 2.00000
202 -4.1990 2.00000
203 -4.1756 2.00000
204 -4.1540 2.00000
205 -4.1392 2.00000
206 -4.1224 2.00000
207 -4.1072 2.00000
208 -4.0732 2.00000
209 -4.0575 2.00000
210 -4.0383 2.00000
211 -4.0276 2.00000
212 -4.0081 2.00000
213 -3.9686 2.00000
214 -3.9027 2.00000
215 -3.8757 2.00000
216 -3.8595 2.00000
217 -3.8355 2.00000
218 -3.8059 2.00000
219 -3.7763 2.00000
220 -3.7687 2.00000
221 -3.7591 2.00000
222 -3.7243 2.00000
223 -3.7018 2.00000
224 -3.6814 2.00000
225 -3.6550 2.00000
226 -3.6201 2.00000
227 -3.6078 2.00000
228 -3.5857 2.00000
229 -3.5752 2.00000
230 -3.5689 2.00000
231 -3.5573 2.00000
232 -3.5462 2.00000
233 -3.5333 2.00000
234 -3.4779 2.00000
235 -3.4697 2.00000
236 -3.4208 2.00000
237 -3.4072 2.00000
238 -3.4006 2.00000
239 -3.3757 2.00000
240 -3.3651 2.00000
241 -3.3564 2.00000
242 -3.3095 2.00000
243 -3.2947 2.00000
244 -3.2728 2.00000
245 -3.2437 2.00000
246 -3.2097 2.00000
247 -3.1839 2.00000
248 -3.1623 2.00000
249 -3.1523 2.00000
250 -3.1466 2.00000
251 -3.1194 2.00000
252 -3.1033 2.00000
253 -3.0802 2.00000
254 -3.0456 2.00000
255 -3.0216 2.00001
256 -3.0009 2.00001
257 -2.9929 2.00001
258 -2.9615 2.00004
259 -2.9586 2.00004
260 -2.9389 2.00008
261 -2.9289 2.00010
262 -2.8984 2.00024
263 -2.8809 2.00039
264 -2.8561 2.00073
265 -2.8469 2.00092
266 -2.7994 2.00278
267 -2.7517 2.00738
268 -2.7330 2.01041
269 -2.6933 2.02004
270 -2.6610 2.03149
271 -2.6560 2.03355
272 -2.6005 2.05846
273 -2.5526 2.07092
274 -2.5457 2.07052
275 -2.5070 2.04954
276 -2.4917 2.02937
277 -2.4587 1.95518
278 -2.4328 1.86232
279 -2.4049 1.72480
280 -2.3975 1.68181
281 2.7041 -0.00000
282 3.1080 0.00000
283 3.6535 0.00000
284 4.0480 0.00000
285 4.3628 0.00000
286 4.3806 0.00000
287 4.4739 0.00000
288 4.5776 0.00000
289 4.6676 0.00000
290 4.8570 0.00000
291 4.9942 0.00000
292 5.0730 0.00000
293 5.1014 0.00000
294 5.2536 0.00000
295 5.2955 0.00000
296 5.3482 0.00000
297 5.3961 0.00000
298 5.4544 0.00000
299 5.5155 0.00000
300 5.5560 0.00000
301 5.5802 0.00000
302 5.7393 0.00000
303 5.7884 0.00000
304 5.8287 0.00000
305 5.8909 0.00000
306 5.9608 0.00000
307 6.0328 0.00000
308 6.1290 0.00000
309 6.1524 0.00000
310 6.2355 0.00000
311 6.2418 0.00000
312 6.2772 0.00000
313 6.3327 0.00000
314 6.3807 0.00000
315 6.4300 0.00000
316 6.4394 0.00000
317 6.4753 0.00000
318 6.4983 0.00000
319 6.5476 0.00000
320 6.5718 0.00000
321 6.6182 0.00000
322 6.6272 0.00000
323 6.6407 0.00000
324 6.7110 0.00000
325 6.7299 0.00000
326 6.7827 0.00000
327 6.7963 0.00000
328 6.8241 0.00000
329 6.8574 0.00000
330 6.8957 0.00000
331 6.9205 0.00000
332 6.9464 0.00000
333 6.9597 0.00000
334 7.0077 0.00000
335 7.0243 0.00000
336 7.0758 0.00000
337 7.1061 0.00000
338 7.1234 0.00000
339 7.1385 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1691 2.00000
2 -21.7145 2.00000
3 -21.5835 2.00000
4 -21.5269 2.00000
5 -21.4578 2.00000
6 -21.4371 2.00000
7 -21.3998 2.00000
8 -21.3360 2.00000
9 -21.2685 2.00000
10 -21.2597 2.00000
11 -21.2345 2.00000
12 -21.1879 2.00000
13 -21.1505 2.00000
14 -21.1361 2.00000
15 -21.1209 2.00000
16 -21.0781 2.00000
17 -21.0205 2.00000
18 -20.9708 2.00000
19 -20.7932 2.00000
20 -20.7733 2.00000
21 -20.7401 2.00000
22 -20.7152 2.00000
23 -20.6551 2.00000
24 -20.6164 2.00000
25 -20.4934 2.00000
26 -20.4764 2.00000
27 -20.4460 2.00000
28 -20.4240 2.00000
29 -20.4071 2.00000
30 -20.3663 2.00000
31 -20.2671 2.00000
32 -20.2355 2.00000
33 -20.1796 2.00000
34 -20.1770 2.00000
35 -20.1537 2.00000
36 -20.1440 2.00000
37 -20.1155 2.00000
38 -20.0565 2.00000
39 -20.0209 2.00000
40 -20.0075 2.00000
41 -19.9649 2.00000
42 -19.9286 2.00000
43 -19.9058 2.00000
44 -19.8839 2.00000
45 -19.8620 2.00000
46 -19.8462 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 57550.64154 57691.42456-69085.89227 28.58619 288.62196 -219.16752
Hartree 67685.14077 67423.45899-56939.73389 36.32517 280.70697 -104.92396
E(xc) -2611.25978 -2609.16979 -2610.94938 0.89557 -0.08319 -0.50769
Local ************************118133.53333 -39.84138 -570.86692 284.18531
n-local -802.08605 -794.29495 -777.95807 -8.81631 -1.05031 -2.10955
augment 337.17405 330.68764 328.79601 -0.49630 0.25706 2.70389
Kinetic 10563.63344 10459.45039 10427.32230 -9.97656 2.70541 41.00622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3184231 -25.3037601 -41.2847731 6.6763784 0.2909831 1.1867023
in kB -11.0329662 -18.2248216 -29.7350125 4.8086057 0.2095782 0.8547124
external PRESSURE = -19.6642667 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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-.124E+02 0.113E+03 -.338E+03 0.211E+01 -.128E+03 0.319E+03 0.103E+02 0.151E+02 0.190E+02 -.174E-03 0.586E-04 -.125E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.202E-03 -.562E-03 0.528E-03
-.774E+02 -.454E+02 0.116E+03 0.955E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.515E-03 -.811E-05 0.316E-03
-.327E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.117E-03 0.781E-04 0.163E-02
-.633E+02 -.106E+03 -.482E+03 0.715E+02 0.130E+03 0.477E+03 -.827E+01 -.243E+02 0.533E+01 -.340E-03 -.344E-03 -.572E-04
-.783E-01 0.700E+02 0.696E+03 0.498E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.663E-03 -.435E-03 0.118E-02
0.848E+01 0.615E+02 -.124E+03 -.127E+02 -.772E+02 0.110E+03 0.535E+01 0.154E+02 0.122E+02 -.485E-03 -.543E-04 0.229E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.162E-03 -.133E-03 0.192E-02
-.233E+01 -.147E+03 -.322E+03 -.482E+01 0.168E+03 0.336E+03 0.716E+01 -.211E+02 -.140E+02 -.420E-04 -.650E-04 -.209E-03
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.929E-03 -.704E-05 0.956E-03
0.227E+02 0.222E+03 -.892E+03 -.291E+02 -.246E+03 0.907E+03 0.629E+01 0.240E+02 -.148E+02 0.801E-04 0.318E-03 -.396E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 -.147E-03 -.172E-04 0.872E-03
0.806E+02 0.119E+03 -.992E+03 -.932E+02 -.122E+03 0.102E+04 0.126E+02 0.268E+01 -.289E+02 0.164E-03 0.344E-03 -.179E-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 -.221E-03 -.109E-03 0.132E-02
0.445E+02 -.573E+02 -.112E+03 -.557E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.488E-04 0.159E-04 -.952E-04
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.480E-04 0.224E-03 0.173E-02
0.111E+02 0.358E+01 -.491E+03 -.124E+02 -.182E+02 0.481E+03 0.136E+01 0.146E+02 0.106E+02 -.416E-03 -.467E-04 -.221E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.133E-03 0.936E-03 0.848E-03
-.605E+02 -.363E+02 0.810E+02 0.756E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.547E-03 0.109E-03 0.243E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.130E-03 -.211E-04 0.110E-02
-.107E+03 0.606E+02 -.644E+03 0.126E+03 -.684E+02 0.651E+03 -.185E+02 0.782E+01 -.762E+01 -.450E-03 0.300E-03 -.289E-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 0.700E-03 0.373E-03 0.996E-03
0.482E+02 0.639E+02 -.180E+03 -.621E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.513E-03 0.115E-03 0.123E-04
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.160E-03 0.143E-03 0.156E-02
0.278E+02 0.170E+02 -.389E+03 -.379E+02 -.104E+02 0.401E+03 0.102E+02 -.663E+01 -.122E+02 -.174E-03 0.136E-03 -.257E-03
-.359E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.700E-03 -.383E-04 0.980E-03
0.881E+02 -.113E+03 -.652E+03 -.107E+03 0.113E+03 0.632E+03 0.194E+02 -.880E-01 0.196E+02 0.196E-03 -.300E-03 -.101E-03
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.286E-03 0.133E-03 0.927E-03
0.210E+02 -.124E+03 -.863E+03 0.675E+01 0.103E+03 0.864E+03 -.278E+02 0.212E+02 -.532E+00 0.102E-03 -.155E-03 -.526E-04
0.853E+02 0.921E+02 -.918E+03 -.942E+02 -.959E+02 0.932E+03 0.889E+01 0.377E+01 -.141E+02 0.180E-03 -.108E-03 0.757E-04
0.143E+02 -.237E+02 -.508E+03 -.351E+02 0.503E+02 0.502E+03 0.208E+02 -.266E+02 0.690E+01 0.385E-03 -.236E-03 -.210E-03
-.778E+02 -.169E+03 -.945E+03 0.106E+03 0.163E+03 0.971E+03 -.285E+02 0.600E+01 -.256E+02 -.302E-03 -.238E-03 -.621E-03
-.119E+03 0.629E+01 -.920E+03 0.142E+03 0.246E+02 0.930E+03 -.229E+02 -.309E+02 -.103E+02 -.173E-03 -.138E-03 0.295E-03
0.721E+02 -.146E+03 -.680E+03 -.839E+02 0.168E+03 0.653E+03 0.118E+02 -.220E+02 0.270E+02 0.773E-04 -.473E-03 0.647E-04
-.111E+03 0.108E+03 -.920E+03 0.108E+03 -.145E+03 0.931E+03 0.291E+01 0.368E+02 -.113E+02 0.110E-03 -.335E-03 -.417E-03
0.153E+03 -.136E+03 -.845E+03 -.183E+03 0.157E+03 0.828E+03 0.305E+02 -.206E+02 0.169E+02 -.154E-03 -.680E-03 -.653E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.124E-04 -.192E-03 0.241E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.245E-04 -.128E-03 -.569E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.778E-04 0.113E-03 0.127E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.587E-04 0.141E-03 -.582E-05
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.587E-05 0.759E-04 0.129E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.117E-03 -.139E-03 -.105E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.100E-03 0.432E-03 0.251E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.918E-04 0.154E-03 -.374E-04
-.276E+02 0.399E+02 -.283E+02 0.329E+02 -.433E+02 0.236E+02 -.528E+01 0.337E+01 0.466E+01 0.574E-04 -.287E-04 -.923E-04
0.451E+02 0.542E+02 -.941E+02 -.509E+02 -.588E+02 0.907E+02 0.574E+01 0.462E+01 0.341E+01 -.756E-05 0.891E-04 -.404E-04
0.497E+02 -.741E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.458E+00 0.481E-04 -.751E-04 -.772E-04
-.258E+02 0.745E+02 -.160E+03 0.280E+02 -.822E+02 0.160E+03 -.219E+01 0.779E+01 -.316E+00 -.254E-04 0.635E-04 0.339E-04
0.229E+02 -.635E+01 -.193E+03 -.273E+02 0.394E+01 0.200E+03 0.431E+01 0.243E+01 -.637E+01 -.382E-04 -.108E-03 0.405E-04
-.758E+02 -.540E+02 -.162E+03 0.820E+02 0.595E+02 0.164E+03 -.611E+01 -.552E+01 -.128E+01 -.387E-05 -.126E-03 -.757E-04
-.658E+01 -.433E+01 -.196E+03 0.877E+01 0.347E+01 0.204E+03 -.215E+01 0.827E+00 -.802E+01 -.606E-04 -.980E-04 -.303E-03
0.351E+02 -.759E+02 -.203E+03 -.370E+02 0.807E+02 0.209E+03 0.208E+01 -.506E+01 -.616E+01 0.202E-04 -.702E-04 -.505E-05
-----------------------------------------------------------------------------------------------
-.919E+02 -.851E+02 0.479E+02 0.171E-12 0.298E-12 0.568E-12 0.919E+02 0.851E+02 -.479E+02 0.260E-02 -.166E-02 0.423E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.039553 0.018027 0.033504
3.58065 1.22216 7.20237 -0.055680 -0.052426 0.029507
2.96023 0.87637 14.27915 -0.060304 0.000541 -0.017463
0.91763 3.88766 3.51309 -0.024490 -0.007769 0.093984
0.84938 3.73618 10.84339 -0.219738 0.286550 -0.636593
3.36384 3.62790 5.36278 0.018996 0.007172 0.077558
3.31780 3.41974 12.58601 0.033274 0.056533 -0.002322
1.19462 6.16473 8.95528 -0.033745 -0.144310 0.111277
3.63807 6.09720 7.19090 0.028075 0.019829 0.110711
3.07873 5.83416 14.38038 -0.091994 0.031583 -0.233035
1.04515 8.74535 3.44062 0.021956 -0.006248 0.101215
0.79931 8.55019 10.86674 0.183684 -0.029571 -0.065753
3.44327 8.50887 5.35962 -0.006132 -0.042274 0.109480
3.30247 8.20717 12.61628 -0.030818 -0.072270 0.039145
6.02722 1.70194 9.06670 0.055045 -0.089107 -0.213833
8.41137 0.97806 7.22696 0.064486 0.004450 0.015487
7.90601 1.20039 14.45910 0.043681 0.004672 -0.035498
5.75312 3.60997 3.48643 0.011570 0.015668 0.094130
5.78579 4.15253 10.80634 -0.186349 0.879069 -0.304411
8.19149 3.40094 5.38287 0.023830 0.004211 0.093568
8.10345 3.45086 12.56319 -0.018888 -0.018907 -0.023044
6.09912 6.62892 9.02959 -0.066554 -0.057837 0.132579
8.47371 5.90592 7.15372 -0.012199 0.034447 0.089349
7.93956 6.41837 15.31260 -0.024147 -0.052025 0.003105
5.82431 8.48726 3.46446 -0.003561 0.014489 0.094634
5.68854 9.02657 10.85883 0.369605 -0.651880 0.544682
8.28989 8.29991 5.31138 0.006520 -0.008228 0.134875
8.12835 8.34738 12.77747 -0.010800 0.024322 -0.007560
9.39394 3.79606 15.24144 0.026585 0.026447 0.004274
5.29279 2.13315 15.30917 -0.001766 0.089009 0.125360
6.09299 4.71830 16.92188 0.177876 -0.143000 -0.091744
0.63546 0.18203 2.42785 -0.013516 -0.007518 -0.033745
0.73207 0.31376 10.27931 -0.124962 0.027701 -0.117133
2.87554 2.37976 6.29488 -0.006817 0.044259 -0.025100
2.98490 1.84324 12.95376 0.004605 -0.013102 -0.002441
1.44258 2.65182 2.52740 0.006984 0.005229 -0.044124
1.45982 2.72874 9.72879 -0.024090 -0.075447 -0.038563
4.01271 4.80434 6.28263 0.006568 -0.111971 -0.062346
3.43816 4.31422 13.94693 -0.006615 -0.019342 0.010904
4.47080 3.04400 4.31939 0.060303 -0.023029 -0.055711
4.30768 3.68722 11.26732 -0.521240 -0.672658 1.365658
2.10813 4.27747 4.56105 -0.072872 0.018709 -0.059857
1.86438 3.95740 12.05540 -0.003928 -0.006148 0.003540
2.54297 0.71836 8.35384 0.042413 0.000025 -0.028601
1.46546 0.73396 14.92016 -0.015459 -0.014056 -0.015477
0.07447 1.44374 7.88135 -0.019662 0.029112 -0.045899
8.72896 2.26549 15.41364 -0.025529 -0.010639 0.002033
0.43282 5.10407 2.57692 0.003239 -0.001303 -0.021650
0.62879 5.16990 10.11027 -0.215373 0.100428 -0.315477
2.94232 7.26556 6.29074 -0.024115 0.084725 -0.071041
3.62161 6.70658 13.10397 -0.040935 -0.002346 0.046868
1.55355 7.46494 2.50534 0.000703 -0.013978 -0.036081
1.34154 7.61766 9.66182 -0.025598 0.082033 0.062292
4.04763 9.70253 6.29233 0.016875 -0.064862 -0.047752
3.62524 9.19997 13.86673 0.013866 -0.035626 -0.006206
4.58206 7.92083 4.35471 0.066772 0.006986 -0.048117
4.22387 8.51366 11.33720 0.443716 0.316845 -0.573109
2.21342 9.14452 4.50882 -0.072429 0.020174 -0.060616
1.75432 8.46935 12.18147 0.027817 0.028827 0.014954
2.63791 5.65983 8.40368 0.019523 0.019503 -0.054930
0.21787 6.29261 7.66720 0.005371 0.044338 -0.053344
9.09134 5.32097 15.86830 -0.016120 0.031408 -0.006744
5.37499 9.65934 2.45523 0.032534 -0.019933 -0.030841
5.54627 0.81586 10.35004 0.082385 -0.044129 0.236187
7.90330 1.93310 6.01566 -0.023139 0.066878 -0.034642
7.60468 1.95791 13.02993 0.000820 0.021236 0.012807
6.27660 2.34148 2.54339 -0.003039 -0.009360 -0.037453
6.35765 3.19769 9.61702 0.057726 -0.048763 0.192449
8.50401 4.36893 6.64983 -0.002255 -0.109685 -0.089492
8.90948 4.19717 13.73576 0.000335 0.019759 0.012128
9.43985 3.24281 4.36181 0.097234 -0.017709 -0.078312
9.16057 3.21527 11.41894 1.113486 -0.288983 -1.742735
6.91752 3.98328 4.56456 -0.073350 0.020903 -0.056368
6.81783 4.26350 12.05926 -0.000819 -0.001380 0.000958
7.33201 0.98390 8.43668 -0.097424 0.030810 0.058258
6.49958 0.97074 15.28372 -0.033855 -0.014906 0.004180
4.89063 1.84584 7.92346 0.034910 0.015869 0.046626
3.83436 1.45055 15.54183 0.049506 0.028955 0.027587
5.33828 4.79881 2.48351 0.016702 0.010113 -0.050572
5.66636 5.67604 10.26968 -0.179897 0.022374 -0.320231
7.98832 6.81285 5.89714 -0.018537 0.074462 -0.069359
8.01037 7.01268 13.75815 0.018144 0.001846 -0.014119
6.31671 7.20436 2.52549 0.008259 -0.000669 -0.032529
6.25662 8.12866 9.63391 -0.013286 0.112210 -0.057779
8.60621 9.23844 6.60336 0.006113 -0.079433 -0.066177
8.60478 9.53972 13.91556 0.024491 0.022084 0.005890
9.53717 8.16664 4.29089 0.095567 -0.003924 -0.076317
9.06503 8.10797 11.39279 -0.927176 0.201716 1.952115
7.01990 8.89665 4.49628 -0.082938 0.052930 -0.079792
6.69434 8.85700 12.17173 -0.013119 0.003407 -0.016037
7.50172 6.09504 8.43550 0.008316 -0.018724 -0.034865
6.55184 5.58732 15.58591 -0.006554 0.010268 0.097247
5.00684 6.67406 7.83667 -0.035569 0.013529 -0.087291
3.89131 6.02697 15.76669 -0.018455 0.280646 0.423240
5.47883 3.28644 16.42078 -0.022395 -0.027433 -0.048251
5.29453 2.71254 13.76568 -0.025122 0.007641 0.003204
8.12402 7.64173 16.39097 0.012743 0.009203 0.025718
1.17902 3.56963 15.73560 -0.003716 -0.009976 -0.002243
1.52902 6.33852 14.55316 0.041668 -0.010106 -0.007318
7.39676 4.23757 17.82523 -0.017249 -0.019123 -0.005509
5.10746 5.54969 17.95061 -0.041846 0.024089 -0.065630
0.94317 1.12583 2.52410 -0.000694 -0.005144 0.006140
1.88421 2.93589 1.71068 0.006900 -0.012341 0.020351
0.87289 5.99837 2.57787 -0.000375 -0.008186 0.011605
1.98471 7.71363 1.67129 0.001187 -0.009686 0.035180
5.71013 0.85173 2.54231 0.001220 -0.014559 -0.011629
6.65283 2.60701 1.68821 0.002087 -0.006660 0.025906
5.71277 5.72099 2.54868 0.005478 -0.007080 0.009042
6.70632 7.45709 1.67235 0.008051 -0.012036 0.031743
5.97202 2.27374 13.20399 0.021491 0.012355 -0.016064
0.78793 0.17738 14.48608 0.006599 0.013143 0.005309
7.51493 8.39499 16.31016 0.015732 0.019191 0.013695
1.42303 2.62007 15.75993 0.009902 0.013576 -0.000374
1.02701 6.02804 15.33371 -0.028711 0.009055 -0.016263
8.08984 4.90233 17.96326 0.080890 0.018700 0.007146
5.37989 5.43660 18.87448 0.048179 -0.030406 0.082247
3.61815 6.63794 16.47523 0.092904 -0.236058 -0.288118
-----------------------------------------------------------------------------------
total drift: -0.020149 -0.015370 0.029553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5920322808 eV
energy without entropy= -846.7438151312 energy(sigma->0) = -846.64262656
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.993 0.508 2.132
11 0.627 0.983 0.505 2.115
12 0.621 0.984 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 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.008
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 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 0.468 2.038
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 4.239
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 2.997 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 4.242
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 0.004 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 4.209
101 1.247 2.950 0.011 4.208
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 0.155 0.006 0.000 0.161
117 0.150 0.006 0.000 0.156
--------------------------------------------------
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): 1063.631
User time (sec): 846.370
System time (sec): 217.261
Elapsed time (sec): 1064.211
Maximum memory used (kb): 946548.
Average memory used (kb): N/A
Minor page faults: 340525
Major page faults: 0
Voluntary context switches: 25937