./iterations/neb0_image09_iter4_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 2025.06.30 20:32:35
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 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 39 1.64 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 0.318 0.598 0.614- 39 1.62 99 1.63 51 1.64 94 1.65
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 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.616- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.215 0.653- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.629 0.480 0.720- 100 1.62 95 1.63 92 1.65 101 1.80
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.65
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 0.442 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.657- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.547 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 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 0.823 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.978 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.676 0.568 0.664- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.618 0.676- 117 1.03 10 1.65
95 0.568 0.332 0.701- 30 1.61 31 1.63
96 0.545 0.278 0.588- 110 0.98 30 1.64
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.760 0.432 0.757- 115 0.96 31 1.62
101 0.525 0.577 0.770- 116 0.98 31 1.80
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.234 0.564- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.145 0.267 0.672- 98 0.98
114 0.106 0.618 0.654- 99 0.98
115 0.833 0.494 0.766- 100 0.96
116 0.555 0.554 0.809- 101 0.98
117 0.373 0.693 0.705- 94 1.03
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
0.304369710 0.089574600 0.609389600
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340128520 0.350588540 0.537198120
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318045480 0.597893860 0.614209980
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339268330 0.841224830 0.538707380
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812457460 0.121860250 0.616499690
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831649210 0.353791290 0.536186840
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816343930 0.657608050 0.652935860
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834561200 0.856504240 0.545192120
0.964432960 0.388826440 0.650504400
0.545220430 0.215384010 0.653301690
0.628524710 0.480475370 0.720299730
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.308002250 0.188555670 0.552963090
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353424450 0.441621100 0.595563190
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191186380 0.405788950 0.514652740
0.260968990 0.073721060 0.356579720
0.150840260 0.075955410 0.636794620
0.007642540 0.148162020 0.336411780
0.895835470 0.231391680 0.657470620
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374098110 0.687962230 0.559904390
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371530250 0.942794880 0.592190110
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180539410 0.868249620 0.519843950
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935498880 0.546652580 0.676721290
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780852020 0.200221730 0.555748750
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.913862090 0.430424690 0.586406700
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699565490 0.437244660 0.514768850
0.752439570 0.100971920 0.360115750
0.668181390 0.095391710 0.651484610
0.501895550 0.189427200 0.338209490
0.395040930 0.147553400 0.663461670
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823228700 0.719386830 0.586870440
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885354860 0.978495720 0.593344060
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687163570 0.908951880 0.519515870
0.769855280 0.625497020 0.360065400
0.675927770 0.568326260 0.663647840
0.513820880 0.684917630 0.334504850
0.399088640 0.618156120 0.675682680
0.568125720 0.331711900 0.701208460
0.545183190 0.277933000 0.588174220
0.831542820 0.782539070 0.699341390
0.120895180 0.364762990 0.671794130
0.160056250 0.651133970 0.621518690
0.759726020 0.431812240 0.757367280
0.525320310 0.576604740 0.769748790
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
0.613746640 0.233686210 0.563550910
0.081300930 0.018811160 0.618313420
0.770252830 0.860725140 0.695518290
0.145498590 0.267122310 0.672450670
0.105894690 0.617540810 0.653790370
0.832929130 0.494296290 0.765604350
0.555082540 0.553783510 0.808775130
0.372963120 0.692927140 0.704615870
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
0.30436971 0.08957460 0.60938960
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34012852 0.35058854 0.53719812
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31804548 0.59789386 0.61420998
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33926833 0.84122483 0.53870738
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81245746 0.12186025 0.61649969
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83164921 0.35379129 0.53618684
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81634393 0.65760805 0.65293586
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83456120 0.85650424 0.54519212
0.96443296 0.38882644 0.65050440
0.54522043 0.21538401 0.65330169
0.62852471 0.48047537 0.72029973
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30800225 0.18855567 0.55296309
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35342445 0.44162110 0.59556319
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19118638 0.40578895 0.51465274
0.26096899 0.07372106 0.35657972
0.15084026 0.07595541 0.63679462
0.00764254 0.14816202 0.33641178
0.89583547 0.23139168 0.65747062
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37409811 0.68796223 0.55990439
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37153025 0.94279488 0.59219011
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18053941 0.86824962 0.51984395
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93549888 0.54665258 0.67672129
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78085202 0.20022173 0.55574875
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91386209 0.43042469 0.58640670
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69956549 0.43724466 0.51476885
0.75243957 0.10097192 0.36011575
0.66818139 0.09539171 0.65148461
0.50189555 0.18942720 0.33820949
0.39504093 0.14755340 0.66346167
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82322870 0.71938683 0.58687044
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88535486 0.97849572 0.59334406
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68716357 0.90895188 0.51951587
0.76985528 0.62549702 0.36006540
0.67592777 0.56832626 0.66364784
0.51382088 0.68491763 0.33450485
0.39908864 0.61815612 0.67568268
0.56812572 0.33171190 0.70120846
0.54518319 0.27793300 0.58817422
0.83154282 0.78253907 0.69934139
0.12089518 0.36476299 0.67179413
0.16005625 0.65113397 0.62151869
0.75972602 0.43181224 0.75736728
0.52532031 0.57660474 0.76974879
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
0.61374664 0.23368621 0.56355091
0.08130093 0.01881116 0.61831342
0.77025283 0.86072514 0.69551829
0.14549859 0.26712231 0.67245067
0.10589469 0.61754081 0.65379037
0.83292913 0.49429629 0.76560435
0.55508254 0.55378351 0.80877513
0.37296312 0.69292714 0.70461587
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96587585 0.87284357 14.27658454
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31432114 3.41624692 12.58530565
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09913693 5.82606910 14.38951486
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30593917 8.19716394 12.62066411
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91684548 1.18744527 14.44315746
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10385603 3.44745554 12.56161371
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95471648 6.40794327 15.29677239
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13223139 8.34605140 12.77258653
9.39774338 3.78884926 15.23980892
5.31280234 2.09877072 15.30534294
6.12454590 4.68190576 16.87495158
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
3.00127248 1.83734679 12.95464232
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44388094 4.30329732 13.95266384
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86298127 3.95413738 12.05711970
2.54296535 0.71836160 8.35383557
1.46983576 0.74013382 14.91862058
0.07447136 1.44373813 7.88134753
8.72930749 2.25475458 15.40301129
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64533170 6.70372412 13.11726088
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62030965 9.18689501 13.87364040
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75923378 8.46050214 12.17873771
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11580045 5.32675767 15.85400983
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60887196 1.95102461 13.01990388
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90496464 4.19419592 13.73814852
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81679000 4.26065189 12.05983989
7.33201195 0.98390270 8.43667655
6.51097328 0.92952735 15.26277297
4.89063085 1.84583925 7.92346370
3.84940524 1.43780755 15.54336770
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02180389 7.00993548 13.74901287
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62718107 9.53477541 13.90067477
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69594172 8.85711798 12.17105156
7.50171620 6.09504312 8.43549697
6.58645649 5.53795294 15.54772923
5.00683508 6.67405656 7.83667258
3.88884742 6.02351104 15.82967761
5.53599882 3.23230690 16.42768741
5.31243946 2.70826809 13.77955741
8.10281933 7.62531111 16.38394630
1.17804132 3.55436730 15.73857790
1.55963932 6.34485777 14.56074098
7.40301345 4.20771665 17.74335828
5.11888920 5.61862110 18.03342833
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
5.98054366 2.27711321 13.20269038
0.79222228 0.18330196 14.48564894
7.50559006 8.38718120 16.29437993
1.41778482 2.60292527 15.75395911
1.03187175 6.01751527 15.31679158
8.11632798 4.81658122 17.93633372
5.40890190 5.39624373 18.94772494
3.63427199 6.75210379 16.50751513
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1352
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233907E+04 (-0.2385943E+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 = 46174.54961379
-Hartree energ DENC = -76285.72907303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65175806
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01123752
eigenvalues EBANDS = -1927.63679894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.90665380 eV
energy without entropy = 4233.89541628 energy(sigma->0) = 4233.90290796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660298E+04 (-0.4559683E+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 = 46174.54961379
-Hartree energ DENC = -76285.72907303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65175806
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01297819
eigenvalues EBANDS = -6587.93701873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.39182532 eV
energy without entropy = -426.40480351 energy(sigma->0) = -426.39615138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159753E+03 (-0.5137285E+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 = 46174.54961379
-Hartree energ DENC = -76285.72907303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65175806
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196613
eigenvalues EBANDS = -7103.91129639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.36711503 eV
energy without entropy = -942.37908116 energy(sigma->0) = -942.37110374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1238128E+02 (-0.1233575E+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 = 46174.54961379
-Hartree energ DENC = -76285.72907303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65175806
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191159
eigenvalues EBANDS = -7116.29252241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.74839559 eV
energy without entropy = -954.76030719 energy(sigma->0) = -954.75236613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4082451E+00 (-0.4077147E+00)
number of electron 560.0000418 magnetization
augmentation part 51.8613333 magnetization
Broyden mixing:
rms(total) = 0.81171E+01 rms(broyden)= 0.81115E+01
rms(prec ) = 0.84292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -76285.72907303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65175806
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189953
eigenvalues EBANDS = -7116.70075549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15664074 eV
energy without entropy = -955.16854027 energy(sigma->0) = -955.16060725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079549E+03 (-0.4707235E+02)
number of electron 560.0000352 magnetization
augmentation part 42.2093888 magnetization
Broyden mixing:
rms(total) = 0.37619E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -77600.62798035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.45923305
PAW double counting = 45866.47577971 -45469.80336428
entropy T*S EENTRO = 0.01184222
eigenvalues EBANDS = -5753.98401111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20171599 eV
energy without entropy = -847.21355821 energy(sigma->0) = -847.20566339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4816661E+00 (-0.1437542E+01)
number of electron 560.0000350 magnetization
augmentation part 41.5357113 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14601E+01
rms(prec ) = 0.14890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.2765 1.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -77816.40339045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.48104528
PAW double counting = 65457.49828675 -65060.47153064
entropy T*S EENTRO = 0.01634498
eigenvalues EBANDS = -5549.10759062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72004992 eV
energy without entropy = -846.73639491 energy(sigma->0) = -846.72549825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3688565E+00 (-0.9453786E-01)
number of electron 560.0000353 magnetization
augmentation part 41.7477557 magnetization
Broyden mixing:
rms(total) = 0.59879E+00 rms(broyden)= 0.59874E+00
rms(prec ) = 0.61806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
1.0848 1.0848 2.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -77923.13521253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.44418480
PAW double counting = 75437.65453484 -75040.67730599
entropy T*S EENTRO = 0.04394843
eigenvalues EBANDS = -5445.94812774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35119342 eV
energy without entropy = -846.39514185 energy(sigma->0) = -846.36584290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.4637001E-01 (-0.4967882E-01)
number of electron 560.0000352 magnetization
augmentation part 41.6782520 magnetization
Broyden mixing:
rms(total) = 0.15448E+00 rms(broyden)= 0.15396E+00
rms(prec ) = 0.17000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.5142 1.0998 1.0998 0.5736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78064.83121831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31717423
PAW double counting = 83262.28142333 -82865.86441467
entropy T*S EENTRO = 0.05056148
eigenvalues EBANDS = -5309.52513424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30482341 eV
energy without entropy = -846.35538489 energy(sigma->0) = -846.32167724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.7222766E-01 (-0.1033853E-01)
number of electron 560.0000352 magnetization
augmentation part 41.6512277 magnetization
Broyden mixing:
rms(total) = 0.12659E+00 rms(broyden)= 0.12649E+00
rms(prec ) = 0.14264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
2.5251 1.1083 1.1083 0.6700 0.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78078.13661062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.62965336
PAW double counting = 83125.12329291 -82728.69722536
entropy T*S EENTRO = 0.11223129
eigenvalues EBANDS = -5296.53072211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23259575 eV
energy without entropy = -846.34482704 energy(sigma->0) = -846.27000618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.2217719E-02 (-0.8425024E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6545947 magnetization
Broyden mixing:
rms(total) = 0.99701E-01 rms(broyden)= 0.98783E-01
rms(prec ) = 0.11761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
2.5432 1.2708 1.0601 0.8557 0.5350 0.5350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78086.28064614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74579890
PAW double counting = 82987.34560925 -82590.86958821
entropy T*S EENTRO = 0.11602554
eigenvalues EBANDS = -5288.55436216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23037803 eV
energy without entropy = -846.34640357 energy(sigma->0) = -846.26905321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.9606434E-02 (-0.7268147E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6490411 magnetization
Broyden mixing:
rms(total) = 0.10920E+00 rms(broyden)= 0.10872E+00
rms(prec ) = 0.12856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
2.5323 1.7035 1.0379 1.0379 0.5666 0.5666 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78102.84289075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95740169
PAW double counting = 82802.47148823 -82405.95642658
entropy T*S EENTRO = 0.11983940
eigenvalues EBANDS = -5272.23696835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22077160 eV
energy without entropy = -846.34061099 energy(sigma->0) = -846.26071806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.3518916E-02 (-0.2504703E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6415774 magnetization
Broyden mixing:
rms(total) = 0.88935E-01 rms(broyden)= 0.87826E-01
rms(prec ) = 0.10394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
2.5286 1.8473 1.0352 1.0352 0.6173 0.6173 0.4727 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78115.65082863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08568235
PAW double counting = 82601.88858622 -82205.34855777
entropy T*S EENTRO = 0.13035688
eigenvalues EBANDS = -5259.58927652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21725268 eV
energy without entropy = -846.34760956 energy(sigma->0) = -846.26070497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.5514575E-02 (-0.3940026E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6398691 magnetization
Broyden mixing:
rms(total) = 0.77696E-01 rms(broyden)= 0.77389E-01
rms(prec ) = 0.87642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
2.5601 2.0854 1.0402 1.0402 0.9127 0.5079 0.5079 0.4223 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78124.39250391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14076835
PAW double counting = 82486.80844615 -82090.23728272
entropy T*S EENTRO = 0.13056107
eigenvalues EBANDS = -5250.92851182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21173811 eV
energy without entropy = -846.34229917 energy(sigma->0) = -846.25525846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9528543E-02 (-0.1350122E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6448636 magnetization
Broyden mixing:
rms(total) = 0.46044E-01 rms(broyden)= 0.45966E-01
rms(prec ) = 0.54648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.5390 2.3028 1.0303 1.0303 1.0156 1.0156 0.5249 0.5249 0.3733 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78138.46496925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20644712
PAW double counting = 82364.27774837 -81967.65409193
entropy T*S EENTRO = 0.13605034
eigenvalues EBANDS = -5236.97017898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20220956 eV
energy without entropy = -846.33825990 energy(sigma->0) = -846.24755968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1471298E-02 (-0.1847916E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6481017 magnetization
Broyden mixing:
rms(total) = 0.22474E-01 rms(broyden)= 0.21905E-01
rms(prec ) = 0.29701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
2.5374 2.3574 1.0697 1.0697 1.0390 1.0390 0.5295 0.5295 0.6172 0.3843
0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78147.63353922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24330880
PAW double counting = 82314.57678986 -81917.93205150
entropy T*S EENTRO = 0.13579510
eigenvalues EBANDS = -5227.85782609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20073826 eV
energy without entropy = -846.33653336 energy(sigma->0) = -846.24600330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1125738E-02 (-0.4019803E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6469825 magnetization
Broyden mixing:
rms(total) = 0.14628E-01 rms(broyden)= 0.14559E-01
rms(prec ) = 0.21019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
2.5172 2.5172 1.5407 1.1495 1.1136 1.1136 0.7492 0.5231 0.5231 0.4972
0.3652 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78154.06034617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27421236
PAW double counting = 82307.79135850 -81911.14147972
entropy T*S EENTRO = 0.13692404
eigenvalues EBANDS = -5221.46931779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20186400 eV
energy without entropy = -846.33878804 energy(sigma->0) = -846.24750535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2823302E-02 (-0.5069743E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6462868 magnetization
Broyden mixing:
rms(total) = 0.32223E-01 rms(broyden)= 0.32090E-01
rms(prec ) = 0.37131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
3.0739 2.5491 2.0011 1.0414 1.0414 1.0444 1.0444 0.5274 0.5274 0.7076
0.4504 0.3569 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78164.75125675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32261010
PAW double counting = 82321.79343849 -81925.13485890
entropy T*S EENTRO = 0.13721702
eigenvalues EBANDS = -5210.83862204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20468730 eV
energy without entropy = -846.34190433 energy(sigma->0) = -846.25042631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1744950E-02 (-0.3567434E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6461284 magnetization
Broyden mixing:
rms(total) = 0.11134E-01 rms(broyden)= 0.10976E-01
rms(prec ) = 0.13657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
3.3453 2.5825 2.1184 1.0875 1.0875 1.0454 1.0454 0.5273 0.5273 0.7183
0.6400 0.4378 0.3547 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78173.46777764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35025048
PAW double counting = 82321.04258330 -81924.37749042
entropy T*S EENTRO = 0.13942665
eigenvalues EBANDS = -5202.16020940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20643225 eV
energy without entropy = -846.34585890 energy(sigma->0) = -846.25290780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2322989E-02 (-0.1036245E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6456874 magnetization
Broyden mixing:
rms(total) = 0.74282E-02 rms(broyden)= 0.73853E-02
rms(prec ) = 0.94268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
3.5273 2.6259 2.1285 1.3305 1.1183 1.1183 0.9689 0.9689 0.5277 0.5277
0.6071 0.6071 0.4511 0.3551 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78177.08279848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35905373
PAW double counting = 82331.04407485 -81934.38114222
entropy T*S EENTRO = 0.13978177
eigenvalues EBANDS = -5198.55450967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20875524 eV
energy without entropy = -846.34853701 energy(sigma->0) = -846.25534917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.2613902E-02 (-0.7372137E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6446035 magnetization
Broyden mixing:
rms(total) = 0.71088E-02 rms(broyden)= 0.70172E-02
rms(prec ) = 0.82879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
4.7352 2.5980 2.2557 1.8382 1.1287 1.1287 0.8827 0.8827 0.9571 0.5274
0.5274 0.7249 0.5833 0.2042 0.4379 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78181.03588512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36924561
PAW double counting = 82345.12541510 -81948.46606492
entropy T*S EENTRO = 0.14009726
eigenvalues EBANDS = -5194.61096185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21136914 eV
energy without entropy = -846.35146641 energy(sigma->0) = -846.25806823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2093614E-02 (-0.3291395E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6446500 magnetization
Broyden mixing:
rms(total) = 0.23406E-02 rms(broyden)= 0.23130E-02
rms(prec ) = 0.29550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
5.3512 2.6218 2.2211 1.8810 1.1245 1.1245 1.1376 1.0731 0.8874 0.8874
0.5274 0.5274 0.7536 0.5542 0.2042 0.4370 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78184.62802602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37498728
PAW double counting = 82356.02120931 -81959.36202938
entropy T*S EENTRO = 0.14015394
eigenvalues EBANDS = -5191.02654266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21346276 eV
energy without entropy = -846.35361669 energy(sigma->0) = -846.26018074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.7996120E-03 (-0.1309706E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6446486 magnetization
Broyden mixing:
rms(total) = 0.28355E-02 rms(broyden)= 0.28167E-02
rms(prec ) = 0.33207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
5.7941 2.6879 2.4086 1.7368 1.7368 1.0808 1.0808 0.9096 0.9096 0.9672
0.5274 0.5274 0.6921 0.6921 0.2042 0.5471 0.3545 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78185.60968482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37511783
PAW double counting = 82357.74219509 -81961.08394965
entropy T*S EENTRO = 0.14005755
eigenvalues EBANDS = -5190.04478316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21426237 eV
energy without entropy = -846.35431992 energy(sigma->0) = -846.26094822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4633299E-03 (-0.2737111E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6446905 magnetization
Broyden mixing:
rms(total) = 0.15269E-02 rms(broyden)= 0.15225E-02
rms(prec ) = 0.17994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
6.6825 2.8832 2.4836 1.9962 1.9962 1.1099 1.1099 1.0709 1.0709 0.5274
0.5274 0.8116 0.8116 0.8239 0.7667 0.2042 0.5546 0.3545 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78186.15060987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37342542
PAW double counting = 82359.88652773 -81963.22913423
entropy T*S EENTRO = 0.13994856
eigenvalues EBANDS = -5189.50166809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21472570 eV
energy without entropy = -846.35467426 energy(sigma->0) = -846.26137522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.3036877E-03 (-0.2648941E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6447358 magnetization
Broyden mixing:
rms(total) = 0.65187E-03 rms(broyden)= 0.63584E-03
rms(prec ) = 0.79633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
7.0340 2.8800 2.3570 2.2331 2.2331 1.1322 1.1322 1.0458 1.0458 1.0131
1.0131 0.5274 0.5274 0.7824 0.7824 0.7066 0.2042 0.5540 0.3545 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78186.56880549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37303166
PAW double counting = 82360.46103868 -81963.80409587
entropy T*S EENTRO = 0.13993704
eigenvalues EBANDS = -5189.08292019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21502939 eV
energy without entropy = -846.35496643 energy(sigma->0) = -846.26167507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1172813E-03 (-0.7070332E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6446735 magnetization
Broyden mixing:
rms(total) = 0.51190E-03 rms(broyden)= 0.50819E-03
rms(prec ) = 0.61987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
7.3834 3.1014 2.7993 2.5303 1.6088 1.6088 1.0433 1.0433 1.1439 1.1439
1.0015 0.5274 0.5274 0.7859 0.7859 0.7186 0.7186 0.5532 0.2042 0.4377
0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78186.63276962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37361822
PAW double counting = 82359.22855486 -81962.57161285
entropy T*S EENTRO = 0.13992084
eigenvalues EBANDS = -5189.01964289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21514667 eV
energy without entropy = -846.35506751 energy(sigma->0) = -846.26178695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5974786E-04 (-0.3738836E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6446493 magnetization
Broyden mixing:
rms(total) = 0.35054E-03 rms(broyden)= 0.34986E-03
rms(prec ) = 0.42422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
7.6580 3.4914 2.7172 2.3554 2.0504 1.3594 1.3594 1.0809 1.0809 1.0732
1.0732 0.5274 0.5274 0.8114 0.8114 0.8138 0.8138 0.7006 0.2042 0.5546
0.4377 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78186.64321381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37362054
PAW double counting = 82358.74903506 -81962.09196309
entropy T*S EENTRO = 0.13985979
eigenvalues EBANDS = -5189.00932968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21520642 eV
energy without entropy = -846.35506621 energy(sigma->0) = -846.26182635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2299449E-04 (-0.3033284E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6446624 magnetization
Broyden mixing:
rms(total) = 0.44719E-03 rms(broyden)= 0.44464E-03
rms(prec ) = 0.49454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
7.7625 3.7337 2.8617 2.4879 1.8044 1.8044 1.1082 1.1082 1.2429 1.1054
1.1054 0.9674 0.9674 0.5274 0.5274 0.7887 0.7887 0.6886 0.6886 0.2042
0.5539 0.4377 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78186.63947358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37345718
PAW double counting = 82358.99395767 -81962.33675632
entropy T*S EENTRO = 0.13979826
eigenvalues EBANDS = -5189.01299741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21522941 eV
energy without entropy = -846.35502767 energy(sigma->0) = -846.26182883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1229492E-04 (-0.1224456E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6446580 magnetization
Broyden mixing:
rms(total) = 0.20772E-03 rms(broyden)= 0.20707E-03
rms(prec ) = 0.23046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
8.0044 4.2042 2.7567 2.5153 2.2022 2.2022 1.1707 1.1707 1.0531 1.0531
1.1256 1.1256 0.5274 0.5274 1.0245 0.8031 0.8031 0.7648 0.7648 0.6979
0.2042 0.5542 0.4377 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78186.63684938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37353056
PAW double counting = 82358.54537374 -81961.88808467
entropy T*S EENTRO = 0.13978669
eigenvalues EBANDS = -5189.01578343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21524171 eV
energy without entropy = -846.35502840 energy(sigma->0) = -846.26183727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4900365E-05 (-0.9758800E-07)
number of electron 560.0000352 magnetization
augmentation part 41.6446580 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.54961379
-Hartree energ DENC = -78186.64514374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37355104
PAW double counting = 82358.48383172 -81961.82656123
entropy T*S EENTRO = 0.13977896
eigenvalues EBANDS = -5189.00748814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21524661 eV
energy without entropy = -846.35502557 energy(sigma->0) = -846.26183959
--------------------------------------------------------------------------------------------------------
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 -90.0747 2 -90.0934 3 -90.1626 4 -89.9015 5 -89.9421
6 -90.0871 7 -90.2808 8 -90.0178 9 -90.0476 10 -89.7208
11 -89.9007 12 -90.2165 13 -90.0850 14 -90.0360 15 -90.2048
16 -90.0521 17 -90.9742 18 -89.9055 19 -90.1734 20 -90.0545
21 -90.2536 22 -90.0027 23 -89.9770 24 -90.6021 25 -89.9059
26 -90.3336 27 -90.0653 28 -91.0696 29 -90.7051 30 -90.4273
31 -90.4041 32 -75.4554 33 -76.0772 34 -75.9674 35 -76.0062
36 -76.4514 37 -75.9134 38 -75.9627 39 -75.7053 40 -75.9674
41 -76.1074 42 -75.9887 43 -75.7095 44 -75.9528 45 -76.2579
46 -75.9237 47 -76.5219 48 -75.4374 49 -75.8913 50 -75.9226
51 -75.8845 52 -76.4368 53 -76.0353 54 -75.9803 55 -76.1160
56 -75.9749 57 -76.0869 58 -75.9849 59 -76.1553 60 -75.9178
61 -75.8815 62 -76.3854 63 -75.4438 64 -76.2496 65 -75.9283
66 -76.7108 67 -76.4852 68 -76.1863 69 -75.9279 70 -76.4182
71 -75.9869 72 -76.1766 73 -75.9807 74 -76.3335 75 -75.9977
76 -76.5501 77 -76.0476 78 -76.2339 79 -75.4417 80 -75.8718
81 -75.9082 82 -76.4394 83 -76.4878 84 -75.9850 85 -75.9572
86 -76.7579 87 -75.9964 88 -76.3334 89 -75.9929 90 -76.2475
91 -75.9333 92 -76.1855 93 -75.9492 94 -75.8154 95 -76.3950
96 -76.1785 97 -76.2069 98 -76.1771 99 -75.6990 100 -76.1314
101 -75.6808 102 -38.9359 103 -40.6831 104 -38.9482 105 -40.6598
106 -38.9180 107 -40.7118 108 -38.9356 109 -40.7145 110 -40.2140
111 -40.2405 112 -40.4538 113 -40.0123 114 -39.7270 115 -40.5670
116 -39.7963 117 -39.5047
E-fermi : -2.2851 XC(G=0): -6.1344 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2281 2.00000
2 -21.6742 2.00000
3 -21.6457 2.00000
4 -21.5614 2.00000
5 -21.5138 2.00000
6 -21.4108 2.00000
7 -21.3754 2.00000
8 -21.3272 2.00000
9 -21.3079 2.00000
10 -21.2900 2.00000
11 -21.2531 2.00000
12 -21.2336 2.00000
13 -21.1909 2.00000
14 -21.0902 2.00000
15 -21.0404 2.00000
16 -20.9536 2.00000
17 -20.9229 2.00000
18 -20.9047 2.00000
19 -20.8293 2.00000
20 -20.7975 2.00000
21 -20.7516 2.00000
22 -20.7453 2.00000
23 -20.7297 2.00000
24 -20.6989 2.00000
25 -20.5765 2.00000
26 -20.5431 2.00000
27 -20.4555 2.00000
28 -20.3937 2.00000
29 -20.3442 2.00000
30 -20.3101 2.00000
31 -20.2893 2.00000
32 -20.2582 2.00000
33 -20.2561 2.00000
34 -20.2157 2.00000
35 -20.1895 2.00000
36 -20.1346 2.00000
37 -20.1202 2.00000
38 -20.0970 2.00000
39 -20.0487 2.00000
40 -20.0333 2.00000
41 -19.9783 2.00000
42 -19.9566 2.00000
43 -19.9324 2.00000
44 -19.8763 2.00000
45 -19.8430 2.00000
46 -19.8156 2.00000
47 -19.8010 2.00000
48 -19.7834 2.00000
49 -19.7359 2.00000
50 -19.7218 2.00000
51 -19.7084 2.00000
52 -19.6866 2.00000
53 -19.6754 2.00000
54 -19.6660 2.00000
55 -19.6528 2.00000
56 -19.6472 2.00000
57 -19.6415 2.00000
58 -19.6177 2.00000
59 -19.6171 2.00000
60 -19.6082 2.00000
61 -19.5995 2.00000
62 -19.5953 2.00000
63 -19.5851 2.00000
64 -19.5693 2.00000
65 -19.5602 2.00000
66 -19.5478 2.00000
67 -19.5370 2.00000
68 -19.5287 2.00000
69 -19.5261 2.00000
70 -19.4101 2.00000
71 -11.5187 2.00000
72 -11.1027 2.00000
73 -11.0410 2.00000
74 -10.8164 2.00000
75 -10.7448 2.00000
76 -10.7139 2.00000
77 -10.6864 2.00000
78 -10.6497 2.00000
79 -10.6043 2.00000
80 -10.4976 2.00000
81 -10.3309 2.00000
82 -9.9473 2.00000
83 -9.9321 2.00000
84 -9.9084 2.00000
85 -9.8171 2.00000
86 -9.7798 2.00000
87 -9.7275 2.00000
88 -9.6747 2.00000
89 -9.6615 2.00000
90 -9.5904 2.00000
91 -9.5387 2.00000
92 -9.2681 2.00000
93 -9.0112 2.00000
94 -8.8925 2.00000
95 -8.8760 2.00000
96 -8.7780 2.00000
97 -8.7274 2.00000
98 -8.7124 2.00000
99 -8.6341 2.00000
100 -8.5510 2.00000
101 -8.5177 2.00000
102 -8.4777 2.00000
103 -8.4597 2.00000
104 -8.3575 2.00000
105 -8.3211 2.00000
106 -8.2407 2.00000
107 -8.1650 2.00000
108 -8.0920 2.00000
109 -8.0133 2.00000
110 -8.0006 2.00000
111 -7.9908 2.00000
112 -7.9671 2.00000
113 -7.8996 2.00000
114 -7.8598 2.00000
115 -7.8503 2.00000
116 -7.8247 2.00000
117 -7.7962 2.00000
118 -7.7797 2.00000
119 -7.7323 2.00000
120 -7.7121 2.00000
121 -7.6878 2.00000
122 -7.6378 2.00000
123 -7.6332 2.00000
124 -7.5865 2.00000
125 -7.5461 2.00000
126 -7.5207 2.00000
127 -7.5039 2.00000
128 -7.4889 2.00000
129 -7.4523 2.00000
130 -7.4023 2.00000
131 -7.3804 2.00000
132 -7.3571 2.00000
133 -7.3189 2.00000
134 -7.3113 2.00000
135 -7.2435 2.00000
136 -7.2268 2.00000
137 -7.1693 2.00000
138 -7.1569 2.00000
139 -6.9652 2.00000
140 -6.8982 2.00000
141 -6.7461 2.00000
142 -6.3787 2.00000
143 -6.1223 2.00000
144 -5.8533 2.00000
145 -5.7201 2.00000
146 -5.6893 2.00000
147 -5.6422 2.00000
148 -5.6133 2.00000
149 -5.5142 2.00000
150 -5.4858 2.00000
151 -5.4292 2.00000
152 -5.3910 2.00000
153 -5.3776 2.00000
154 -5.3376 2.00000
155 -5.3163 2.00000
156 -5.2883 2.00000
157 -5.2799 2.00000
158 -5.2581 2.00000
159 -5.2262 2.00000
160 -5.2202 2.00000
161 -5.2029 2.00000
162 -5.1819 2.00000
163 -5.1353 2.00000
164 -5.1130 2.00000
165 -5.0944 2.00000
166 -5.0873 2.00000
167 -5.0460 2.00000
168 -4.9922 2.00000
169 -4.9443 2.00000
170 -4.9384 2.00000
171 -4.8968 2.00000
172 -4.8777 2.00000
173 -4.8684 2.00000
174 -4.8305 2.00000
175 -4.8126 2.00000
176 -4.8062 2.00000
177 -4.7827 2.00000
178 -4.7429 2.00000
179 -4.7236 2.00000
180 -4.6938 2.00000
181 -4.6569 2.00000
182 -4.6342 2.00000
183 -4.6326 2.00000
184 -4.6167 2.00000
185 -4.5763 2.00000
186 -4.5624 2.00000
187 -4.5395 2.00000
188 -4.5273 2.00000
189 -4.5198 2.00000
190 -4.5010 2.00000
191 -4.4845 2.00000
192 -4.4492 2.00000
193 -4.4314 2.00000
194 -4.4098 2.00000
195 -4.3949 2.00000
196 -4.3904 2.00000
197 -4.3673 2.00000
198 -4.3382 2.00000
199 -4.3118 2.00000
200 -4.2703 2.00000
201 -4.2465 2.00000
202 -4.2135 2.00000
203 -4.1747 2.00000
204 -4.1475 2.00000
205 -4.1315 2.00000
206 -4.1237 2.00000
207 -4.0974 2.00000
208 -4.0747 2.00000
209 -4.0623 2.00000
210 -4.0524 2.00000
211 -4.0268 2.00000
212 -4.0071 2.00000
213 -3.9795 2.00000
214 -3.9047 2.00000
215 -3.8787 2.00000
216 -3.8533 2.00000
217 -3.8349 2.00000
218 -3.7923 2.00000
219 -3.7796 2.00000
220 -3.7567 2.00000
221 -3.7432 2.00000
222 -3.7398 2.00000
223 -3.7147 2.00000
224 -3.6948 2.00000
225 -3.6529 2.00000
226 -3.6471 2.00000
227 -3.6079 2.00000
228 -3.5990 2.00000
229 -3.5899 2.00000
230 -3.5673 2.00000
231 -3.5469 2.00000
232 -3.5446 2.00000
233 -3.5286 2.00000
234 -3.5165 2.00000
235 -3.4753 2.00000
236 -3.4296 2.00000
237 -3.4029 2.00000
238 -3.3870 2.00000
239 -3.3733 2.00000
240 -3.3518 2.00000
241 -3.3436 2.00000
242 -3.3113 2.00000
243 -3.2819 2.00000
244 -3.2714 2.00000
245 -3.2460 2.00000
246 -3.2214 2.00000
247 -3.2054 2.00000
248 -3.1629 2.00000
249 -3.1464 2.00000
250 -3.1369 2.00000
251 -3.1068 2.00000
252 -3.0859 2.00000
253 -3.0649 2.00000
254 -3.0509 2.00000
255 -3.0217 2.00000
256 -3.0024 2.00000
257 -2.9826 2.00001
258 -2.9769 2.00001
259 -2.9430 2.00003
260 -2.9367 2.00004
261 -2.9182 2.00007
262 -2.9089 2.00009
263 -2.8856 2.00018
264 -2.8657 2.00032
265 -2.8525 2.00045
266 -2.8358 2.00069
267 -2.7565 2.00429
268 -2.7316 2.00702
269 -2.6958 2.01339
270 -2.6595 2.02362
271 -2.6422 2.02997
272 -2.5904 2.05290
273 -2.5328 2.07086
274 -2.5247 2.07069
275 -2.4795 2.04395
276 -2.4432 1.97523
277 -2.4362 1.95558
278 -2.4222 1.90936
279 -2.4000 1.81662
280 -2.3759 1.68777
281 2.6571 -0.00000
282 3.1234 0.00000
283 3.6368 0.00000
284 3.9832 0.00000
285 4.3807 0.00000
286 4.3853 0.00000
287 4.4203 0.00000
288 4.5515 0.00000
289 4.6447 0.00000
290 4.8171 0.00000
291 4.9717 0.00000
292 4.9913 0.00000
293 5.1109 0.00000
294 5.1829 0.00000
295 5.3045 0.00000
296 5.3361 0.00000
297 5.3963 0.00000
298 5.4592 0.00000
299 5.4927 0.00000
300 5.5354 0.00000
301 5.5664 0.00000
302 5.7042 0.00000
303 5.7559 0.00000
304 5.8241 0.00000
305 5.8830 0.00000
306 5.9388 0.00000
307 6.0064 0.00000
308 6.1026 0.00000
309 6.1473 0.00000
310 6.1998 0.00000
311 6.2346 0.00000
312 6.2825 0.00000
313 6.3102 0.00000
314 6.3266 0.00000
315 6.3997 0.00000
316 6.4244 0.00000
317 6.4593 0.00000
318 6.4750 0.00000
319 6.5346 0.00000
320 6.5718 0.00000
321 6.6011 0.00000
322 6.6091 0.00000
323 6.6315 0.00000
324 6.6906 0.00000
325 6.7163 0.00000
326 6.7786 0.00000
327 6.8066 0.00000
328 6.8219 0.00000
329 6.8369 0.00000
330 6.8846 0.00000
331 6.8942 0.00000
332 6.9290 0.00000
333 6.9504 0.00000
334 6.9933 0.00000
335 7.0334 0.00000
336 7.0751 0.00000
337 7.1100 0.00000
338 7.1247 0.00000
339 7.1547 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2103 2.00000
2 -21.7372 2.00000
3 -21.5832 2.00000
4 -21.5415 2.00000
5 -21.5016 2.00000
6 -21.4481 2.00000
7 -21.4180 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57567.53420 57778.17637-69171.34994 33.57376 284.13380 -224.02218
Hartree 67705.36585 67484.49822-57003.28530 37.01547 295.65272 -123.93234
E(xc) -2610.78900 -2608.61719 -2610.48268 0.87236 -0.02088 -0.53259
Local ************************118277.76686 -44.96831 -585.41972 311.24835
n-local -802.05798 -793.25192 -778.07948 -8.80132 -2.42575 -1.13183
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Kinetic 10562.64710 10452.87179 10428.21117 -8.78732 5.08204 38.91901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2107597 -27.1155522 -44.6940376 8.4721039 -2.5399054 3.1088791
in kB -10.9554225 -19.5297497 -32.1905068 6.1019619 -1.8293456 2.2391442
external PRESSURE = -20.8918930 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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-.358E+02 0.774E+02 0.132E+03 0.452E+02 -.965E+02 -.119E+03 -.943E+01 0.191E+02 -.132E+02 0.348E-03 -.165E-03 0.673E-03
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-.135E+03 -.981E+02 -.906E+03 0.149E+03 0.106E+03 0.927E+03 -.141E+02 -.775E+01 -.204E+02 0.818E-03 0.130E-03 -.903E-03
0.691E+02 -.474E+02 0.910E+03 -.904E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.192E-03 0.233E-03 0.330E-03
0.543E+02 -.193E+02 -.119E+03 -.674E+02 0.331E+02 0.133E+03 0.132E+02 -.138E+02 -.144E+02 -.142E-03 0.566E-04 0.468E-03
0.601E+02 0.409E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.349E-03 0.145E-03 0.605E-03
-.123E+02 0.113E+03 -.335E+03 0.193E+01 -.128E+03 0.316E+03 0.104E+02 0.150E+02 0.192E+02 -.207E-03 -.583E-04 -.228E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.333E+01 0.289E+02 -.168E+02 -.156E-03 -.123E-03 0.401E-03
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0.706E+01 0.602E+02 -.123E+03 -.112E+02 -.759E+02 0.109E+03 0.526E+01 0.154E+02 0.123E+02 0.111E-03 0.125E-03 0.384E-03
0.560E+01 -.824E+02 0.643E+03 -.842E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.475E-03 -.245E-03 0.504E-03
-.112E+01 -.147E+03 -.321E+03 -.603E+01 0.168E+03 0.335E+03 0.718E+01 -.210E+02 -.140E+02 -.214E-03 0.172E-04 0.158E-03
-.306E+02 0.588E+02 0.148E+03 0.358E+02 -.740E+02 -.136E+03 -.529E+01 0.152E+02 -.119E+02 -.488E-03 0.257E-04 0.827E-03
0.242E+02 0.225E+03 -.888E+03 -.305E+02 -.249E+03 0.903E+03 0.633E+01 0.247E+02 -.142E+02 0.310E-04 -.152E-03 -.599E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.140E-03 0.856E-04 0.550E-03
0.831E+02 0.117E+03 -.992E+03 -.961E+02 -.119E+03 0.102E+04 0.129E+02 0.260E+01 -.288E+02 -.202E-03 0.615E-04 -.726E-03
0.712E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.142E-03 -.212E-03 0.101E-02
0.451E+02 -.571E+02 -.112E+03 -.563E+02 0.693E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.189E-03 -.114E-03 0.588E-03
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.273E-03 0.221E-04 0.695E-03
0.105E+02 0.302E+01 -.491E+03 -.117E+02 -.175E+02 0.480E+03 0.118E+01 0.145E+02 0.108E+02 0.136E-03 -.753E-04 -.287E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.841E+03 0.441E+01 0.289E+02 -.168E+02 -.191E-03 0.192E-03 0.389E-03
-.601E+02 -.361E+02 0.814E+02 0.752E+02 0.481E+02 -.944E+02 -.151E+02 -.119E+02 0.130E+02 -.325E-03 0.173E-03 0.587E-03
-.508E+02 0.348E+02 0.360E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.164E-03 0.108E-03 0.748E-03
-.110E+03 0.611E+02 -.642E+03 0.129E+03 -.687E+02 0.650E+03 -.192E+02 0.767E+01 -.746E+01 0.927E-05 -.658E-04 -.246E-03
0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.240E-03 0.255E-04 0.418E-03
0.469E+02 0.647E+02 -.178E+03 -.606E+02 -.779E+02 0.162E+03 0.129E+02 0.134E+02 0.176E+02 -.139E-03 -.441E-04 0.533E-03
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.652E+03 0.209E+01 -.205E+02 -.416E+01 -.493E-03 0.170E-03 0.471E-03
0.288E+02 0.181E+02 -.389E+03 -.390E+02 -.114E+02 0.401E+03 0.102E+02 -.665E+01 -.122E+02 -.121E-03 0.224E-04 0.116E-03
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.972E+01 0.739E+01 -.145E+02 -.401E-03 -.101E-03 0.881E-03
0.969E+02 -.112E+03 -.650E+03 -.115E+03 0.111E+03 0.629E+03 0.179E+02 0.549E+00 0.206E+02 -.168E-03 0.274E-03 -.187E-02
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.227E-03 0.101E-03 0.614E-03
0.271E+02 -.117E+03 -.871E+03 -.338E+01 0.956E+02 0.876E+03 -.243E+02 0.230E+02 -.434E+01 -.531E-03 0.479E-03 -.204E-02
0.899E+02 0.907E+02 -.927E+03 -.970E+02 -.963E+02 0.942E+03 0.680E+01 0.574E+01 -.152E+02 -.184E-03 -.805E-03 -.133E-02
0.193E+02 -.273E+02 -.511E+03 -.402E+02 0.545E+02 0.504E+03 0.209E+02 -.272E+02 0.652E+01 -.335E-03 0.229E-03 -.608E-03
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-.123E+03 0.574E+01 -.921E+03 0.146E+03 0.249E+02 0.932E+03 -.232E+02 -.307E+02 -.107E+02 0.186E-03 0.368E-03 -.582E-03
0.714E+02 -.145E+03 -.683E+03 -.823E+02 0.168E+03 0.657E+03 0.109E+02 -.230E+02 0.259E+02 0.752E-04 -.389E-03 -.449E-03
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0.134E+03 -.131E+03 -.822E+03 -.160E+03 0.154E+03 0.803E+03 0.276E+02 -.236E+02 0.172E+02 -.552E-03 0.929E-03 -.138E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.839E-04 0.151E-03 -.118E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.637E-05 -.511E-04 0.130E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.472E-04 -.191E-04 0.377E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.380E-05 0.334E-04 -.271E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.252E-04 0.427E-04 0.562E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.167E-05 -.602E-04 0.398E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.452E-04 -.303E-04 0.124E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.712E-05 0.591E-04 0.176E-04
-.265E+02 0.390E+02 -.270E+02 0.318E+02 -.424E+02 0.222E+02 -.523E+01 0.332E+01 0.480E+01 -.401E-04 0.202E-04 -.398E-04
0.448E+02 0.543E+02 -.944E+02 -.506E+02 -.589E+02 0.909E+02 0.574E+01 0.463E+01 0.341E+01 -.103E-04 -.254E-04 -.642E-04
0.488E+02 -.741E+02 -.146E+03 -.538E+02 0.807E+02 0.146E+03 0.500E+01 -.659E+01 0.527E+00 0.228E-04 0.568E-04 -.149E-03
-.259E+02 0.740E+02 -.159E+03 0.281E+02 -.818E+02 0.160E+03 -.215E+01 0.779E+01 -.242E+00 0.508E-05 0.409E-04 -.782E-04
0.242E+02 -.500E+01 -.191E+03 -.287E+02 0.245E+01 0.197E+03 0.451E+01 0.256E+01 -.617E+01 0.270E-03 0.116E-03 -.419E-03
-.791E+02 -.501E+02 -.168E+03 0.862E+02 0.560E+02 0.170E+03 -.667E+01 -.537E+01 -.185E+01 0.276E-03 -.113E-04 -.956E-04
-.849E+01 0.554E+01 -.189E+03 0.106E+02 -.713E+01 0.196E+03 -.214E+01 0.162E+01 -.740E+01 0.114E-03 -.137E-03 0.463E-03
0.300E+02 -.771E+02 -.193E+03 -.309E+02 0.801E+02 0.196E+03 0.149E+01 -.473E+01 -.469E+01 -.909E-04 -.205E-03 -.567E-03
-----------------------------------------------------------------------------------------------
-.838E+02 -.896E+02 0.410E+02 0.146E-12 0.853E-13 -.483E-12 0.838E+02 0.896E+02 -.410E+02 0.268E-02 0.100E-02 0.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.033493 0.050347 0.019551
3.58065 1.22216 7.20237 -0.064153 -0.053362 0.026319
2.96588 0.87284 14.27658 -0.000523 -0.048235 0.056812
0.91763 3.88766 3.51309 -0.026975 -0.005766 0.095167
0.84938 3.73618 10.84339 -0.190396 0.302262 -0.656438
3.36384 3.62790 5.36278 0.017704 0.007136 0.072204
3.31432 3.41625 12.58531 0.039299 0.054766 -0.067659
1.19462 6.16473 8.95528 -0.051775 -0.159086 0.119051
3.63807 6.09720 7.19090 0.012728 0.014156 0.109657
3.09914 5.82607 14.38951 0.148234 0.171507 0.457482
1.04515 8.74535 3.44062 0.019412 -0.006761 0.101304
0.79931 8.55019 10.86674 0.243820 -0.065995 -0.100115
3.44327 8.50887 5.35962 -0.007115 -0.042406 0.102152
3.30594 8.19716 12.62066 -0.020276 0.055445 -0.085737
6.02722 1.70194 9.06670 0.057532 -0.085278 -0.228753
8.41137 0.97806 7.22696 0.076538 0.003448 0.005728
7.91685 1.18745 14.44316 -0.004730 0.008557 -0.003692
5.75312 3.60997 3.48643 0.011881 0.018771 0.094735
5.78579 4.15253 10.80634 -0.208599 0.857196 -0.317243
8.19149 3.40094 5.38287 0.025665 0.007823 0.094100
8.10386 3.44746 12.56161 -0.064667 0.011748 -0.045041
6.09912 6.62892 9.02959 -0.057335 -0.064401 0.107982
8.47371 5.90592 7.15372 0.008880 0.034578 0.084768
7.95472 6.40794 15.29677 0.035969 0.044313 -0.040969
5.82431 8.48726 3.46446 -0.001916 0.015289 0.093492
5.68854 9.02657 10.85883 0.354606 -0.644521 0.526605
8.28989 8.29991 5.31138 0.007602 -0.008756 0.134742
8.13223 8.34605 12.77259 -0.017172 0.031852 -0.071660
9.39774 3.78885 15.23981 -0.004281 0.002282 -0.082325
5.31280 2.09877 15.30534 -0.007500 -0.029081 -0.003974
6.12455 4.68191 16.87495 -1.823047 1.467136 1.287013
0.63546 0.18203 2.42785 -0.013070 -0.006652 -0.033985
0.73207 0.31376 10.27931 -0.128503 0.003837 -0.077394
2.87554 2.37976 6.29488 -0.005084 0.042571 -0.022491
3.00127 1.83735 12.95464 0.000295 0.020735 -0.026416
1.44258 2.65182 2.52740 0.007303 0.004244 -0.045146
1.45982 2.72874 9.72879 -0.025514 -0.089978 -0.036819
4.01271 4.80434 6.28263 0.009008 -0.109450 -0.059830
3.44388 4.30330 13.95266 0.025010 0.151219 0.139404
4.47080 3.04400 4.31939 0.059288 -0.023722 -0.053745
4.30768 3.68722 11.26732 -0.540191 -0.678370 1.426687
2.10813 4.27747 4.56105 -0.071031 0.018267 -0.057918
1.86298 3.95414 12.05712 0.012053 0.008585 0.042315
2.54297 0.71836 8.35384 0.044846 -0.002791 -0.026932
1.46984 0.74013 14.91862 0.023404 0.009557 0.005451
0.07447 1.44374 7.88135 -0.024308 0.023823 -0.040549
8.72931 2.25475 15.40301 -0.005589 0.051349 0.040500
0.43282 5.10407 2.57692 0.003661 -0.001829 -0.022009
0.62879 5.16990 10.11027 -0.211664 0.097145 -0.309939
2.94232 7.26556 6.29074 -0.021419 0.084542 -0.068689
3.64533 6.70372 13.11726 0.019668 -0.095449 0.089181
1.55355 7.46494 2.50534 0.000792 -0.013913 -0.035905
1.34154 7.61766 9.66182 -0.033721 0.093037 0.059892
4.04763 9.70253 6.29233 0.018314 -0.063552 -0.044467
3.62031 9.18690 13.87364 -0.000873 0.046792 0.031375
4.58206 7.92083 4.35471 0.065062 0.006803 -0.045183
4.22387 8.51366 11.33720 0.398829 0.272072 -0.470745
2.21342 9.14452 4.50882 -0.070428 0.020213 -0.058115
1.75923 8.46050 12.17874 0.022870 -0.006025 0.035859
2.63791 5.65983 8.40368 0.030689 0.021520 -0.057493
0.21787 6.29261 7.66720 -0.000255 0.045983 -0.057637
9.11580 5.32676 15.85401 0.026649 -0.036313 0.082330
5.37499 9.65934 2.45523 0.032652 -0.019217 -0.030597
5.54627 0.81586 10.35004 0.083122 -0.054596 0.246504
7.90330 1.93310 6.01566 -0.024562 0.064701 -0.031687
7.60887 1.95102 13.01990 0.015813 -0.008784 0.016330
6.27660 2.34148 2.54339 -0.002375 -0.010374 -0.038580
6.35765 3.19769 9.61702 0.058138 -0.045507 0.194477
8.50401 4.36893 6.64983 -0.005687 -0.111236 -0.089629
8.90496 4.19420 13.73815 -0.002493 0.002434 -0.005952
9.43985 3.24281 4.36181 0.097759 -0.018545 -0.078443
9.16057 3.21527 11.41894 1.140473 -0.281257 -1.767043
6.91752 3.98328 4.56456 -0.074431 0.020240 -0.056364
6.81679 4.26065 12.05984 0.029472 -0.006150 0.028809
7.33201 0.98390 8.43668 -0.105034 0.030680 0.067403
6.51097 0.92953 15.26277 0.005238 0.002072 0.019467
4.89063 1.84584 7.92346 0.039687 0.015982 0.052845
3.84941 1.43781 15.54337 -0.071385 -0.051102 -0.024168
5.33828 4.79881 2.48351 0.017003 0.009041 -0.050483
5.66636 5.67604 10.26968 -0.176703 0.023233 -0.306762
7.98832 6.81285 5.89714 -0.021426 0.074014 -0.068007
8.02180 7.00994 13.74901 -0.004534 -0.018363 -0.003538
6.31671 7.20436 2.52549 0.008483 -0.000967 -0.032105
6.25662 8.12866 9.63391 -0.010559 0.116277 -0.048607
8.60621 9.23844 6.60336 0.003824 -0.078326 -0.064874
8.62718 9.53478 13.90067 0.003034 0.021674 0.021572
9.53717 8.16664 4.29089 0.096193 -0.003767 -0.076185
9.06503 8.10797 11.39279 -0.854566 0.189164 1.849307
7.01990 8.89665 4.49628 -0.083953 0.053066 -0.079352
6.69594 8.85712 12.17105 0.020101 -0.009932 0.030714
7.50172 6.09504 8.43550 -0.005920 -0.015148 -0.022686
6.58646 5.53795 15.54773 -0.301866 0.137716 -0.030561
5.00684 6.67406 7.83667 -0.028294 0.016205 -0.078506
3.88885 6.02351 15.82968 -0.597962 1.387455 0.898475
5.53600 3.23231 16.42769 -0.314597 0.123719 -0.002806
5.31244 2.70827 13.77956 -0.005221 0.034610 -0.040864
8.10282 7.62531 16.38395 0.010277 0.022147 0.030372
1.17804 3.55437 15.73858 0.029822 -0.013912 0.012549
1.55964 6.34486 14.56074 -0.076992 0.001950 -0.050776
7.40301 4.20772 17.74336 0.504880 -0.718826 0.645907
5.11889 5.61862 18.03343 1.488295 -1.439606 -1.324105
0.94317 1.12583 2.52410 -0.000731 -0.006297 0.006825
1.88421 2.93589 1.71068 0.007288 -0.012002 0.021657
0.87289 5.99837 2.57787 -0.000429 -0.008676 0.012020
1.98471 7.71363 1.67129 0.001633 -0.009845 0.035435
5.71013 0.85173 2.54231 0.000893 -0.015987 -0.011036
6.65283 2.60701 1.68821 0.001519 -0.006485 0.027867
5.71277 5.72099 2.54868 0.005372 -0.007218 0.009214
6.70632 7.45709 1.67235 0.007328 -0.011898 0.032060
5.98054 2.27711 13.20269 0.025953 -0.008420 -0.016459
0.79222 0.18330 14.48565 0.001956 -0.001201 -0.004459
7.50559 8.38718 16.29438 0.007052 -0.001603 0.007186
1.41778 2.60293 15.75396 0.007129 0.004039 -0.003854
1.03187 6.01752 15.31679 -0.009051 0.013646 0.007869
8.11633 4.81658 17.93633 0.454120 0.482692 0.124413
5.40890 5.39624 18.94772 -0.045463 0.031403 -0.494595
3.63427 6.75210 16.50752 0.527711 -1.722122 -1.653030
-----------------------------------------------------------------------------------
total drift: -0.019908 -0.010478 0.000394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2152466071 eV
energy without entropy= -846.3550255691 energy(sigma->0) = -846.26183959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.473 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.978 0.493 2.100
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.015
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.891 0.432 1.922
29 0.622 0.948 0.465 2.035
30 0.627 0.978 0.498 2.102
31 0.616 0.924 0.447 1.988
32 1.238 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 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.232 2.996 0.005 4.234
39 1.237 2.995 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.988 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.992 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 3.022 0.006 4.261
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 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.966 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.242 2.929 0.008 4.179
95 1.229 3.003 0.005 4.237
96 1.247 2.980 0.011 4.238
97 1.243 2.956 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.244 2.962 0.010 4.216
100 1.244 2.980 0.011 4.234
101 1.254 2.877 0.010 4.142
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 0.155
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.157 0.006 0.000 0.163
116 0.152 0.005 0.000 0.158
117 0.136 0.004 0.000 0.141
--------------------------------------------------
tot 108.13 239.20 16.08 363.42
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1067.512
User time (sec): 861.674
System time (sec): 205.838
Elapsed time (sec): 1067.847
Maximum memory used (kb): 945936.
Average memory used (kb): N/A
Minor page faults: 320639
Major page faults: 0
Voluntary context switches: 25674