./iterations/neb0_image09_iter70_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 22:18:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 39 1.62 94 1.62 51 1.63 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.64 101 1.65 92 1.65 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.66
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.371 0.688 0.559- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.870 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.201 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.574 0.666- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.96 10 1.62
95 0.562 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.834 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.650 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.569 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.234 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.772 0.862 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.831 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.680 0.703- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303488810 0.089947840 0.609465990
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340607110 0.351054940 0.537186200
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315540510 0.598826470 0.613550470
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338763580 0.842223010 0.538509480
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811381610 0.123374670 0.617228180
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831558740 0.354258360 0.536261720
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814686590 0.658892980 0.653703390
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834119260 0.856928430 0.545394560
0.964165270 0.389846860 0.650565000
0.542996050 0.219371930 0.653669210
0.625811720 0.484025670 0.722415440
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306115610 0.189058020 0.552843510
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352548500 0.442697650 0.595306320
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191327320 0.406082850 0.514571230
0.260968990 0.073721060 0.356579720
0.150228550 0.075176950 0.636833440
0.007642540 0.148162020 0.336411780
0.895656360 0.232696000 0.657964030
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370819730 0.688123020 0.559176110
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372076510 0.944017280 0.591918280
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180021500 0.869756440 0.520011650
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933145480 0.546372420 0.677328490
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780261220 0.201165030 0.556276330
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914260690 0.430928610 0.586350390
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699680820 0.437564700 0.514735170
0.752439570 0.100971920 0.360115750
0.666787560 0.099700840 0.652427040
0.501895550 0.189427200 0.338209490
0.393239500 0.149321380 0.663409910
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822011910 0.719835690 0.587246760
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882917400 0.979128400 0.594046410
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686894400 0.908983600 0.519500900
0.769855280 0.625497020 0.360065400
0.672482830 0.573617430 0.665626610
0.513820880 0.684917630 0.334504850
0.399279680 0.619042480 0.672873130
0.562462700 0.337290280 0.700947570
0.542959930 0.278549680 0.587598210
0.834159750 0.784554610 0.699745760
0.121052320 0.366611030 0.671645500
0.156683770 0.650380980 0.621064600
0.759425300 0.435129700 0.760996030
0.524226420 0.568823290 0.766153280
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
0.612737000 0.233616810 0.563641930
0.080674650 0.018197260 0.618333410
0.771614300 0.861872550 0.696395220
0.146176100 0.269235390 0.672725650
0.105048020 0.618857420 0.654418170
0.830771520 0.503372710 0.766816500
0.552360500 0.557912920 0.805621280
0.371230230 0.680053470 0.702955060
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
0.30348881 0.08994784 0.60946599
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34060711 0.35105494 0.53718620
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31554051 0.59882647 0.61355047
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33876358 0.84222301 0.53850948
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81138161 0.12337467 0.61722818
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83155874 0.35425836 0.53626172
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81468659 0.65889298 0.65370339
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83411926 0.85692843 0.54539456
0.96416527 0.38984686 0.65056500
0.54299605 0.21937193 0.65366921
0.62581172 0.48402567 0.72241544
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30611561 0.18905802 0.55284351
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35254850 0.44269765 0.59530632
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132732 0.40608285 0.51457123
0.26096899 0.07372106 0.35657972
0.15022855 0.07517695 0.63683344
0.00764254 0.14816202 0.33641178
0.89565636 0.23269600 0.65796403
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37081973 0.68812302 0.55917611
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37207651 0.94401728 0.59191828
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18002150 0.86975644 0.52001165
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93314548 0.54637242 0.67732849
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78026122 0.20116503 0.55627633
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91426069 0.43092861 0.58635039
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69968082 0.43756470 0.51473517
0.75243957 0.10097192 0.36011575
0.66678756 0.09970084 0.65242704
0.50189555 0.18942720 0.33820949
0.39323950 0.14932138 0.66340991
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82201191 0.71983569 0.58724676
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88291740 0.97912840 0.59404641
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68689440 0.90898360 0.51950090
0.76985528 0.62549702 0.36006540
0.67248283 0.57361743 0.66562661
0.51382088 0.68491763 0.33450485
0.39927968 0.61904248 0.67287313
0.56246270 0.33729028 0.70094757
0.54295993 0.27854968 0.58759821
0.83415975 0.78455461 0.69974576
0.12105232 0.36661103 0.67164550
0.15668377 0.65038098 0.62106460
0.75942530 0.43512970 0.76099603
0.52422642 0.56882329 0.76615328
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
0.61273700 0.23361681 0.56364193
0.08067465 0.01819726 0.61833341
0.77161430 0.86187255 0.69639522
0.14617610 0.26923539 0.67272565
0.10504802 0.61885742 0.65441817
0.83077152 0.50337271 0.76681650
0.55236050 0.55791292 0.80562128
0.37123023 0.68005347 0.70295506
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95729208 0.87648054 14.27837418
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31898467 3.42079167 12.58502639
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07472770 5.83515675 14.37406408
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30102073 8.20689052 12.61602777
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90636205 1.20220226 14.46022429
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10297446 3.45200682 12.56336797
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93856683 6.42046404 15.31475384
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12792499 8.35018484 12.77732923
9.39513492 3.79879255 15.24122864
5.29112727 2.13763028 15.31395308
6.09810966 4.71650102 16.92451776
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98288846 1.84224185 12.95184084
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43534540 4.31378756 13.94664597
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86435463 3.95700124 12.05521011
2.54296535 0.71836160 8.35383557
1.46387506 0.73254826 14.91953005
0.07447136 1.44373813 7.88134753
8.72756218 2.26746429 15.41457075
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61338611 6.70529091 13.10019897
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62563258 9.19880646 13.86727205
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75418710 8.47518507 12.18266653
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09286816 5.32402770 15.86823512
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60311501 1.96021643 13.03226385
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90884873 4.19910627 13.73682930
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81791381 4.26377046 12.05905085
7.33201195 0.98390270 8.43667655
6.49739136 0.97151689 15.28485192
4.89063085 1.84583925 7.92346370
3.83185152 1.45503531 15.54215508
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00994709 7.01430931 13.75782917
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60342968 9.54094045 13.91712920
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69331884 8.85742707 12.17070084
7.50171620 6.09504312 8.43549697
6.55288789 5.58951180 15.59408722
5.00683508 6.67405656 7.83667258
3.89070897 6.03214802 15.76385637
5.48081654 3.28666442 16.42157537
5.29077531 2.71427722 13.76606283
8.12831954 7.64495118 16.39341975
1.17957254 3.57237519 15.73509585
1.52677679 6.33752039 14.55010271
7.40008314 4.24004304 17.82837147
5.10822999 5.54279616 17.94919387
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
5.97070540 2.27643695 13.20482277
0.78611961 0.17731992 14.48611726
7.51885666 8.39836193 16.31492437
1.42438669 2.62351580 15.76040126
1.02362152 6.03034473 15.33149947
8.09530354 4.90502477 17.96473158
5.38237747 5.43648202 18.87383755
3.61738615 6.62665863 16.46860620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4224039E+04 (-0.2387687E+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 = 46148.96151503
-Hartree energ DENC = -76254.23165076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92974834
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00813973
eigenvalues EBANDS = -1943.68878659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.03888215 eV
energy without entropy = 4224.03074243 energy(sigma->0) = 4224.03616891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654432E+04 (-0.4555896E+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 = 46148.96151503
-Hartree energ DENC = -76254.23165076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92974834
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02008785
eigenvalues EBANDS = -6598.13242051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.39280366 eV
energy without entropy = -430.41289150 energy(sigma->0) = -430.39949960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126430E+03 (-0.5104795E+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 = 46148.96151503
-Hartree energ DENC = -76254.23165076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92974834
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18627430
eigenvalues EBANDS = -7110.94155900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.03575568 eV
energy without entropy = -943.22202998 energy(sigma->0) = -943.09784712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222381E+02 (-0.1217879E+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 = 46148.96151503
-Hartree energ DENC = -76254.23165076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92974834
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19012744
eigenvalues EBANDS = -7123.16922546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25956901 eV
energy without entropy = -955.44969645 energy(sigma->0) = -955.32294482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4024100E+00 (-0.4018765E+00)
number of electron 560.0000398 magnetization
augmentation part 51.8819247 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81199E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -76254.23165076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92974834
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18994414
eigenvalues EBANDS = -7123.57145221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66197906 eV
energy without entropy = -955.85192319 energy(sigma->0) = -955.72529377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080201E+03 (-0.4717005E+02)
number of electron 560.0000335 magnetization
augmentation part 42.2417253 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -77577.79401123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79321976
PAW double counting = 45907.74359564 -45511.11251551
entropy T*S EENTRO = 0.06464518
eigenvalues EBANDS = -5752.01548631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64186645 eV
energy without entropy = -847.70651162 energy(sigma->0) = -847.66341484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5550715E+00 (-0.1466069E+01)
number of electron 560.0000333 magnetization
augmentation part 41.5603070 magnetization
Broyden mixing:
rms(total) = 0.14748E+01 rms(broyden)= 0.14745E+01
rms(prec ) = 0.15050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.2832 1.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -77797.44196565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94154827
PAW double counting = 65539.00404017 -65142.05377002
entropy T*S EENTRO = 0.10565777
eigenvalues EBANDS = -5543.32099152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08679495 eV
energy without entropy = -847.19245272 energy(sigma->0) = -847.12201420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3471233E+00 (-0.1646979E+00)
number of electron 560.0000335 magnetization
augmentation part 41.7751381 magnetization
Broyden mixing:
rms(total) = 0.60620E+00 rms(broyden)= 0.60612E+00
rms(prec ) = 0.62479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
1.0725 1.0725 2.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -77912.86639124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97933441
PAW double counting = 75826.73449377 -75429.81893353
entropy T*S EENTRO = 0.05242436
eigenvalues EBANDS = -5431.49928549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73967168 eV
energy without entropy = -846.79209604 energy(sigma->0) = -846.75714647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9738624E-01 (-0.6627936E-01)
number of electron 560.0000336 magnetization
augmentation part 41.7040177 magnetization
Broyden mixing:
rms(total) = 0.13274E+00 rms(broyden)= 0.13261E+00
rms(prec ) = 0.14724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.4670 1.1824 1.1046 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78032.86420107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26498547
PAW double counting = 83034.15565782 -82637.80222825
entropy T*S EENTRO = 0.07967659
eigenvalues EBANDS = -5316.15486202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64228544 eV
energy without entropy = -846.72196202 energy(sigma->0) = -846.66884430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.2292120E-01 (-0.1619570E-01)
number of electron 560.0000335 magnetization
augmentation part 41.6700607 magnetization
Broyden mixing:
rms(total) = 0.13251E+00 rms(broyden)= 0.13202E+00
rms(prec ) = 0.15477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.4797 1.2972 1.0397 0.9038 0.4708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78062.89680629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18480670
PAW double counting = 83188.20128873 -82791.84907033
entropy T*S EENTRO = 0.12652345
eigenvalues EBANDS = -5287.06479252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61936424 eV
energy without entropy = -846.74588768 energy(sigma->0) = -846.66153872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.1305214E-01 (-0.8030335E-02)
number of electron 560.0000334 magnetization
augmentation part 41.6663437 magnetization
Broyden mixing:
rms(total) = 0.11550E+00 rms(broyden)= 0.11479E+00
rms(prec ) = 0.12981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
2.5373 1.2162 1.0993 0.9117 0.9117 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78070.05663459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28652664
PAW double counting = 83078.75335284 -82682.36901314
entropy T*S EENTRO = 0.13382004
eigenvalues EBANDS = -5280.03304991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60631210 eV
energy without entropy = -846.74013214 energy(sigma->0) = -846.65091878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) : 0.1739230E-02 (-0.1026941E-01)
number of electron 560.0000335 magnetization
augmentation part 41.6730483 magnetization
Broyden mixing:
rms(total) = 0.76405E-01 rms(broyden)= 0.75906E-01
rms(prec ) = 0.98116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.5480 1.7806 1.0153 1.0153 1.0068 0.4510 0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78080.51680951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40976305
PAW double counting = 83075.34858104 -82678.92955909
entropy T*S EENTRO = 0.13255263
eigenvalues EBANDS = -5269.72778701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60457287 eV
energy without entropy = -846.73712550 energy(sigma->0) = -846.64875708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.1126657E-01 (-0.1287311E-01)
number of electron 560.0000334 magnetization
augmentation part 41.6736675 magnetization
Broyden mixing:
rms(total) = 0.85092E-01 rms(broyden)= 0.84423E-01
rms(prec ) = 0.10430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
2.5695 1.5602 1.0736 1.0736 1.0578 0.4132 0.4132 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78092.81305022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55084443
PAW double counting = 82780.80437612 -82384.32254754
entropy T*S EENTRO = 0.14153752
eigenvalues EBANDS = -5257.63315263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59330630 eV
energy without entropy = -846.73484382 energy(sigma->0) = -846.64048548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.8072096E-02 (-0.3636087E-02)
number of electron 560.0000334 magnetization
augmentation part 41.6704646 magnetization
Broyden mixing:
rms(total) = 0.30607E-01 rms(broyden)= 0.29964E-01
rms(prec ) = 0.42665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
2.4862 2.3282 0.9894 0.9894 1.0282 1.0282 0.3917 0.3917 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78098.40600990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59636116
PAW double counting = 82784.09162496 -82387.60430606
entropy T*S EENTRO = 0.14324914
eigenvalues EBANDS = -5252.08483953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58523421 eV
energy without entropy = -846.72848335 energy(sigma->0) = -846.63298392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3222008E-03 (-0.2231184E-02)
number of electron 560.0000334 magnetization
augmentation part 41.6692708 magnetization
Broyden mixing:
rms(total) = 0.49703E-01 rms(broyden)= 0.49438E-01
rms(prec ) = 0.66667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
2.5399 2.5399 1.0041 1.0041 1.0509 1.0509 0.6081 0.5775 0.3824 0.2249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78113.43209039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70531841
PAW double counting = 82539.62655642 -82143.08810720
entropy T*S EENTRO = 0.14694340
eigenvalues EBANDS = -5237.22286308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58555641 eV
energy without entropy = -846.73249981 energy(sigma->0) = -846.63453754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3042216E-02 (-0.9214978E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6667730 magnetization
Broyden mixing:
rms(total) = 0.27707E-01 rms(broyden)= 0.27561E-01
rms(prec ) = 0.36168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.5706 2.5411 1.1586 1.1586 1.0673 1.0673 0.8303 0.4737 0.4737 0.3939
0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78124.14067148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76459925
PAW double counting = 82477.07430749 -82080.51496480
entropy T*S EENTRO = 0.14724406
eigenvalues EBANDS = -5226.59171474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58251419 eV
energy without entropy = -846.72975825 energy(sigma->0) = -846.63159554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6506696E-03 (-0.4619170E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6686444 magnetization
Broyden mixing:
rms(total) = 0.17693E-01 rms(broyden)= 0.17513E-01
rms(prec ) = 0.22947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
2.7207 2.4861 1.1792 1.1792 1.0986 1.0986 0.8472 0.5819 0.5819 0.5459
0.3850 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78131.77588048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77997551
PAW double counting = 82475.53443037 -82078.96330506
entropy T*S EENTRO = 0.14822713
eigenvalues EBANDS = -5218.98529835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58316486 eV
energy without entropy = -846.73139199 energy(sigma->0) = -846.63257390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1526839E-02 (-0.2194629E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6689559 magnetization
Broyden mixing:
rms(total) = 0.10477E-01 rms(broyden)= 0.10448E-01
rms(prec ) = 0.14958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
3.1088 2.5473 1.3605 1.3605 1.1451 1.1451 0.7813 0.7813 0.6641 0.5297
0.5297 0.3861 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78138.43110346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80256876
PAW double counting = 82479.85508908 -82083.27825393
entropy T*S EENTRO = 0.15004515
eigenvalues EBANDS = -5212.36172332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58469170 eV
energy without entropy = -846.73473685 energy(sigma->0) = -846.63470675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3515362E-02 (-0.2557336E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6690250 magnetization
Broyden mixing:
rms(total) = 0.13401E-01 rms(broyden)= 0.13328E-01
rms(prec ) = 0.17882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
3.5716 2.5723 1.8062 1.1958 1.1958 1.0803 0.8590 0.8590 0.6696 0.6696
0.5070 0.5070 0.3847 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78147.67746708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83330861
PAW double counting = 82471.47815519 -82074.89297279
entropy T*S EENTRO = 0.15136789
eigenvalues EBANDS = -5203.15928490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58820706 eV
energy without entropy = -846.73957495 energy(sigma->0) = -846.63866303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2400967E-02 (-0.1299517E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6686820 magnetization
Broyden mixing:
rms(total) = 0.81256E-02 rms(broyden)= 0.80972E-02
rms(prec ) = 0.98386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
3.7493 2.5952 2.1095 1.0539 1.0539 1.1135 1.1135 1.0715 0.7160 0.7160
0.5081 0.5081 0.4587 0.3868 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78152.58248057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84187182
PAW double counting = 82495.10931177 -82098.52568490
entropy T*S EENTRO = 0.15121834
eigenvalues EBANDS = -5198.26353052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59060803 eV
energy without entropy = -846.74182637 energy(sigma->0) = -846.64101414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1610658E-02 (-0.4513550E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6681888 magnetization
Broyden mixing:
rms(total) = 0.56301E-02 rms(broyden)= 0.56058E-02
rms(prec ) = 0.67254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
4.0498 2.6114 2.0512 1.2109 1.2109 1.0980 1.0980 1.0790 0.7580 0.7580
0.5559 0.5559 0.5394 0.5394 0.3856 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78155.33105319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84846562
PAW double counting = 82513.15783437 -82116.57757428
entropy T*S EENTRO = 0.15121556
eigenvalues EBANDS = -5195.51979279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59221869 eV
energy without entropy = -846.74343425 energy(sigma->0) = -846.64262387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1418937E-02 (-0.2179552E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6676959 magnetization
Broyden mixing:
rms(total) = 0.34957E-02 rms(broyden)= 0.34865E-02
rms(prec ) = 0.43778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
5.2084 2.6380 2.2662 1.3460 1.3460 1.0425 1.0259 1.0259 0.9252 0.9252
0.6920 0.6920 0.5207 0.5207 0.4813 0.3860 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78157.47902257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85413369
PAW double counting = 82518.74936239 -82122.17118700
entropy T*S EENTRO = 0.15141287
eigenvalues EBANDS = -5193.37702303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59363762 eV
energy without entropy = -846.74505049 energy(sigma->0) = -846.64410858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1185777E-02 (-0.9175878E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6675885 magnetization
Broyden mixing:
rms(total) = 0.20192E-02 rms(broyden)= 0.20118E-02
rms(prec ) = 0.25801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
5.9851 2.7400 2.5551 1.5097 1.5097 1.1126 1.1126 0.8865 0.8865 0.8108
0.8108 0.7793 0.7793 0.5262 0.5262 0.4855 0.3859 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78159.56359956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85769224
PAW double counting = 82525.25463809 -82128.67767824
entropy T*S EENTRO = 0.15145881
eigenvalues EBANDS = -5191.29602078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59482340 eV
energy without entropy = -846.74628221 energy(sigma->0) = -846.64530967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.6562419E-03 (-0.9968189E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6675743 magnetization
Broyden mixing:
rms(total) = 0.29963E-02 rms(broyden)= 0.29781E-02
rms(prec ) = 0.38011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
6.7372 2.6896 2.3188 2.2894 1.2166 1.2166 1.1078 1.1078 1.0076 0.9079
0.9079 0.7150 0.7150 0.2266 0.5305 0.5305 0.3858 0.5865 0.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78160.33353646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85599133
PAW double counting = 82531.63121571 -82135.05593264
entropy T*S EENTRO = 0.15128981
eigenvalues EBANDS = -5190.52319341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59547964 eV
energy without entropy = -846.74676945 energy(sigma->0) = -846.64590958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.3011678E-03 (-0.4585875E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6676234 magnetization
Broyden mixing:
rms(total) = 0.89885E-03 rms(broyden)= 0.87658E-03
rms(prec ) = 0.10551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
7.1287 2.9397 2.4636 2.2194 1.1910 1.1910 1.0542 1.0542 1.0871 1.0871
0.9638 0.7170 0.7170 0.6944 0.6944 0.2266 0.5301 0.5301 0.3859 0.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78160.72590938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85574740
PAW double counting = 82527.21478031 -82130.63911225
entropy T*S EENTRO = 0.15134255
eigenvalues EBANDS = -5190.13131545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59578081 eV
energy without entropy = -846.74712336 energy(sigma->0) = -846.64622833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1336608E-03 (-0.1375140E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6676211 magnetization
Broyden mixing:
rms(total) = 0.61890E-03 rms(broyden)= 0.61669E-03
rms(prec ) = 0.71452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
7.3408 3.1983 2.5358 1.9133 1.4248 1.4248 1.1957 1.1957 1.0645 0.8751
0.8751 0.8910 0.8910 0.7226 0.7226 0.2266 0.6607 0.5299 0.5299 0.3859
0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78160.77099031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85517603
PAW double counting = 82527.78623431 -82131.21089272
entropy T*S EENTRO = 0.15122972
eigenvalues EBANDS = -5190.08535754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59591447 eV
energy without entropy = -846.74714419 energy(sigma->0) = -846.64632438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7805853E-04 (-0.8381492E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6676075 magnetization
Broyden mixing:
rms(total) = 0.37626E-03 rms(broyden)= 0.37559E-03
rms(prec ) = 0.44674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
7.4484 3.5105 2.5499 2.1679 2.1679 1.2594 1.2594 1.1147 1.1147 0.9629
0.9629 0.7163 0.7163 0.8344 0.8344 0.7647 0.7285 0.2266 0.5301 0.5301
0.3859 0.4894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78160.81696918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85537605
PAW double counting = 82528.50173232 -82131.92649344
entropy T*S EENTRO = 0.15119048
eigenvalues EBANDS = -5190.03951478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59599253 eV
energy without entropy = -846.74718301 energy(sigma->0) = -846.64638936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4093462E-04 (-0.3748074E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6676251 magnetization
Broyden mixing:
rms(total) = 0.33048E-03 rms(broyden)= 0.32991E-03
rms(prec ) = 0.41262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
7.8059 3.8336 2.7091 2.3734 1.9402 1.2650 1.2650 1.2443 1.2443 1.0885
1.0885 0.9286 0.9286 0.7178 0.7178 0.7554 0.7554 0.6999 0.2266 0.5300
0.5300 0.3859 0.4894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78160.80801866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85516611
PAW double counting = 82527.89434800 -82131.31899106
entropy T*S EENTRO = 0.15116222
eigenvalues EBANDS = -5190.04838610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59603346 eV
energy without entropy = -846.74719569 energy(sigma->0) = -846.64642087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1431623E-04 (-0.1912442E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6676410 magnetization
Broyden mixing:
rms(total) = 0.23848E-03 rms(broyden)= 0.23712E-03
rms(prec ) = 0.26880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
7.9356 4.0376 2.6304 2.5286 1.7852 1.7118 1.2941 1.2941 1.1339 1.1180
1.1180 0.9747 0.9747 0.7169 0.7169 0.8917 0.7770 0.7770 0.2266 0.6858
0.5300 0.5300 0.3859 0.4894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78160.82620753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85520369
PAW double counting = 82526.77009825 -82130.19453079
entropy T*S EENTRO = 0.15115131
eigenvalues EBANDS = -5190.03044873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59604778 eV
energy without entropy = -846.74719909 energy(sigma->0) = -846.64643155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4767746E-05 (-0.8774919E-07)
number of electron 560.0000334 magnetization
augmentation part 41.6676410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.96151503
-Hartree energ DENC = -78160.81938542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85518777
PAW double counting = 82526.64402839 -82130.06845030
entropy T*S EENTRO = 0.15111726
eigenvalues EBANDS = -5190.03723628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59605255 eV
energy without entropy = -846.74716981 energy(sigma->0) = -846.64642497
--------------------------------------------------------------------------------------------------------
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 -90.0912 2 -90.1096 3 -90.1439 4 -89.9220 5 -89.9650
6 -90.1061 7 -90.2693 8 -90.0485 9 -90.0652 10 -89.6096
11 -89.9216 12 -90.2146 13 -90.1038 14 -90.0055 15 -90.2146
16 -90.0709 17 -90.9439 18 -89.9259 19 -90.1860 20 -90.0753
21 -90.2487 22 -90.0097 23 -89.9990 24 -90.5366 25 -89.9268
26 -90.3256 27 -90.0868 28 -91.0680 29 -90.6404 30 -90.3951
31 -90.1253 32 -75.4765 33 -76.0759 34 -75.9854 35 -76.0197
36 -76.4708 37 -75.9471 38 -75.9803 39 -75.6497 40 -75.9879
41 -76.1332 42 -76.0091 43 -75.7456 44 -75.9706 45 -76.2478
46 -75.9462 47 -76.4767 48 -75.4592 49 -75.9371 50 -75.9402
51 -75.8323 52 -76.4577 53 -76.0674 54 -75.9969 55 -76.1071
56 -75.9953 57 -76.0858 58 -76.0052 59 -76.1516 60 -75.9416
61 -75.9134 62 -76.3257 63 -75.4653 64 -76.2504 65 -75.9478
66 -76.6934 67 -76.5040 68 -76.1986 69 -75.9499 70 -76.3841
71 -76.0083 72 -76.1871 73 -76.0018 74 -76.3391 75 -76.0104
76 -76.4816 77 -76.0604 78 -76.1866 79 -75.4636 80 -75.8745
81 -75.9298 82 -76.3694 83 -76.5090 84 -75.9832 85 -75.9789
86 -76.7102 87 -76.0184 88 -76.3182 89 -76.0144 90 -76.2318
91 -75.9479 92 -76.0143 93 -75.9596 94 -75.7493 95 -76.2480
96 -76.1932 97 -76.1455 98 -76.1376 99 -75.7336 100 -75.7764
101 -75.9762 102 -38.9562 103 -40.7018 104 -38.9695 105 -40.6808
106 -38.9385 107 -40.7292 108 -38.9570 109 -40.7354 110 -40.1805
111 -40.2289 112 -40.4066 113 -40.0012 114 -39.7521 115 -40.1070
116 -40.3155 117 -40.1198
E-fermi : -2.3066 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1860 2.00000
2 -21.6801 2.00000
3 -21.6111 2.00000
4 -21.5203 2.00000
5 -21.4921 2.00000
6 -21.3729 2.00000
7 -21.3706 2.00000
8 -21.3474 2.00000
9 -21.3167 2.00000
10 -21.2775 2.00000
11 -21.2680 2.00000
12 -21.2507 2.00000
13 -21.1734 2.00000
14 -21.1105 2.00000
15 -21.0065 2.00000
16 -20.9629 2.00000
17 -20.9187 2.00000
18 -20.9047 2.00000
19 -20.8121 2.00000
20 -20.8030 2.00000
21 -20.7705 2.00000
22 -20.7642 2.00000
23 -20.7501 2.00000
24 -20.6859 2.00000
25 -20.5761 2.00000
26 -20.5100 2.00000
27 -20.4429 2.00000
28 -20.4014 2.00000
29 -20.3376 2.00000
30 -20.3209 2.00000
31 -20.3101 2.00000
32 -20.2762 2.00000
33 -20.2408 2.00000
34 -20.1770 2.00000
35 -20.1612 2.00000
36 -20.1177 2.00000
37 -20.0885 2.00000
38 -20.0718 2.00000
39 -20.0541 2.00000
40 -20.0220 2.00000
41 -19.9885 2.00000
42 -19.9345 2.00000
43 -19.9239 2.00000
44 -19.9092 2.00000
45 -19.8695 2.00000
46 -19.8448 2.00000
47 -19.8230 2.00000
48 -19.8016 2.00000
49 -19.7964 2.00000
50 -19.7390 2.00000
51 -19.7305 2.00000
52 -19.7197 2.00000
53 -19.7022 2.00000
54 -19.6860 2.00000
55 -19.6678 2.00000
56 -19.6645 2.00000
57 -19.6552 2.00000
58 -19.6491 2.00000
59 -19.6376 2.00000
60 -19.6369 2.00000
61 -19.6268 2.00000
62 -19.6191 2.00000
63 -19.6155 2.00000
64 -19.5971 2.00000
65 -19.5823 2.00000
66 -19.5694 2.00000
67 -19.5572 2.00000
68 -19.5496 2.00000
69 -19.5470 2.00000
70 -19.4143 2.00000
71 -11.5270 2.00000
72 -11.0922 2.00000
73 -11.0076 2.00000
74 -10.7628 2.00000
75 -10.7470 2.00000
76 -10.7116 2.00000
77 -10.6924 2.00000
78 -10.6506 2.00000
79 -10.6222 2.00000
80 -10.4823 2.00000
81 -10.3261 2.00000
82 -9.9676 2.00000
83 -9.9524 2.00000
84 -9.8834 2.00000
85 -9.7777 2.00000
86 -9.7589 2.00000
87 -9.7426 2.00000
88 -9.6828 2.00000
89 -9.6704 2.00000
90 -9.5765 2.00000
91 -9.5578 2.00000
92 -9.2356 2.00000
93 -8.9982 2.00000
94 -8.9001 2.00000
95 -8.8595 2.00000
96 -8.7970 2.00000
97 -8.7395 2.00000
98 -8.7193 2.00000
99 -8.6137 2.00000
100 -8.5676 2.00000
101 -8.5388 2.00000
102 -8.5000 2.00000
103 -8.4091 2.00000
104 -8.3493 2.00000
105 -8.2865 2.00000
106 -8.2276 2.00000
107 -8.1613 2.00000
108 -8.1127 2.00000
109 -8.0292 2.00000
110 -8.0191 2.00000
111 -8.0080 2.00000
112 -7.9886 2.00000
113 -7.8975 2.00000
114 -7.8803 2.00000
115 -7.8712 2.00000
116 -7.8289 2.00000
117 -7.8160 2.00000
118 -7.8000 2.00000
119 -7.7429 2.00000
120 -7.7157 2.00000
121 -7.6904 2.00000
122 -7.6441 2.00000
123 -7.6417 2.00000
124 -7.6027 2.00000
125 -7.5520 2.00000
126 -7.5282 2.00000
127 -7.5072 2.00000
128 -7.4755 2.00000
129 -7.4521 2.00000
130 -7.4368 2.00000
131 -7.3992 2.00000
132 -7.3945 2.00000
133 -7.3425 2.00000
134 -7.3305 2.00000
135 -7.3298 2.00000
136 -7.2382 2.00000
137 -7.1875 2.00000
138 -7.1661 2.00000
139 -6.9559 2.00000
140 -6.8532 2.00000
141 -6.7106 2.00000
142 -6.3414 2.00000
143 -6.0519 2.00000
144 -5.8029 2.00000
145 -5.7402 2.00000
146 -5.6625 2.00000
147 -5.6549 2.00000
148 -5.5789 2.00000
149 -5.4925 2.00000
150 -5.4594 2.00000
151 -5.4160 2.00000
152 -5.4022 2.00000
153 -5.3802 2.00000
154 -5.3456 2.00000
155 -5.3305 2.00000
156 -5.2826 2.00000
157 -5.2678 2.00000
158 -5.2661 2.00000
159 -5.2406 2.00000
160 -5.2107 2.00000
161 -5.1852 2.00000
162 -5.1507 2.00000
163 -5.1337 2.00000
164 -5.1213 2.00000
165 -5.1050 2.00000
166 -5.0807 2.00000
167 -5.0266 2.00000
168 -4.9901 2.00000
169 -4.9563 2.00000
170 -4.9257 2.00000
171 -4.9034 2.00000
172 -4.8828 2.00000
173 -4.8733 2.00000
174 -4.8308 2.00000
175 -4.8215 2.00000
176 -4.8039 2.00000
177 -4.7771 2.00000
178 -4.7534 2.00000
179 -4.7056 2.00000
180 -4.6940 2.00000
181 -4.6655 2.00000
182 -4.6405 2.00000
183 -4.6333 2.00000
184 -4.6141 2.00000
185 -4.5788 2.00000
186 -4.5581 2.00000
187 -4.5430 2.00000
188 -4.5343 2.00000
189 -4.5311 2.00000
190 -4.5114 2.00000
191 -4.4923 2.00000
192 -4.4386 2.00000
193 -4.4276 2.00000
194 -4.4085 2.00000
195 -4.3948 2.00000
196 -4.3899 2.00000
197 -4.3427 2.00000
198 -4.3321 2.00000
199 -4.3233 2.00000
200 -4.2710 2.00000
201 -4.2428 2.00000
202 -4.2016 2.00000
203 -4.1772 2.00000
204 -4.1545 2.00000
205 -4.1407 2.00000
206 -4.1238 2.00000
207 -4.1084 2.00000
208 -4.0744 2.00000
209 -4.0584 2.00000
210 -4.0394 2.00000
211 -4.0297 2.00000
212 -4.0141 2.00000
213 -3.9705 2.00000
214 -3.9019 2.00000
215 -3.8791 2.00000
216 -3.8619 2.00000
217 -3.8359 2.00000
218 -3.8061 2.00000
219 -3.7782 2.00000
220 -3.7689 2.00000
221 -3.7583 2.00000
222 -3.7267 2.00000
223 -3.7065 2.00000
224 -3.6821 2.00000
225 -3.6558 2.00000
226 -3.6221 2.00000
227 -3.6091 2.00000
228 -3.5881 2.00000
229 -3.5793 2.00000
230 -3.5701 2.00000
231 -3.5575 2.00000
232 -3.5469 2.00000
233 -3.5355 2.00000
234 -3.4773 2.00000
235 -3.4722 2.00000
236 -3.4205 2.00000
237 -3.4102 2.00000
238 -3.4007 2.00000
239 -3.3736 2.00000
240 -3.3640 2.00000
241 -3.3548 2.00000
242 -3.3116 2.00000
243 -3.2944 2.00000
244 -3.2724 2.00000
245 -3.2438 2.00000
246 -3.2140 2.00000
247 -3.1867 2.00000
248 -3.1633 2.00000
249 -3.1527 2.00000
250 -3.1462 2.00000
251 -3.1205 2.00000
252 -3.1061 2.00000
253 -3.0798 2.00000
254 -3.0446 2.00000
255 -3.0201 2.00001
256 -3.0002 2.00001
257 -2.9929 2.00001
258 -2.9612 2.00004
259 -2.9583 2.00004
260 -2.9403 2.00007
261 -2.9307 2.00009
262 -2.8993 2.00023
263 -2.8809 2.00038
264 -2.8577 2.00069
265 -2.8484 2.00087
266 -2.8034 2.00248
267 -2.7515 2.00725
268 -2.7319 2.01039
269 -2.6918 2.02014
270 -2.6615 2.03084
271 -2.6562 2.03301
272 -2.6021 2.05728
273 -2.5526 2.07091
274 -2.5463 2.07070
275 -2.5066 2.05029
276 -2.4916 2.03109
277 -2.4577 1.95570
278 -2.4315 1.86163
279 -2.4044 1.72809
280 -2.3966 1.68297
281 2.7016 -0.00000
282 3.1087 0.00000
283 3.6544 0.00000
284 4.0515 0.00000
285 4.3638 0.00000
286 4.3824 0.00000
287 4.4719 0.00000
288 4.5812 0.00000
289 4.6649 0.00000
290 4.8620 0.00000
291 4.9946 0.00000
292 5.0765 0.00000
293 5.1032 0.00000
294 5.2586 0.00000
295 5.2964 0.00000
296 5.3512 0.00000
297 5.3971 0.00000
298 5.4549 0.00000
299 5.5132 0.00000
300 5.5587 0.00000
301 5.5787 0.00000
302 5.7414 0.00000
303 5.7866 0.00000
304 5.8277 0.00000
305 5.8890 0.00000
306 5.9615 0.00000
307 6.0305 0.00000
308 6.1309 0.00000
309 6.1524 0.00000
310 6.2373 0.00000
311 6.2425 0.00000
312 6.2783 0.00000
313 6.3341 0.00000
314 6.3794 0.00000
315 6.4303 0.00000
316 6.4400 0.00000
317 6.4759 0.00000
318 6.5012 0.00000
319 6.5506 0.00000
320 6.5718 0.00000
321 6.6197 0.00000
322 6.6288 0.00000
323 6.6421 0.00000
324 6.7111 0.00000
325 6.7302 0.00000
326 6.7849 0.00000
327 6.7958 0.00000
328 6.8225 0.00000
329 6.8584 0.00000
330 6.8978 0.00000
331 6.9268 0.00000
332 6.9457 0.00000
333 6.9581 0.00000
334 7.0086 0.00000
335 7.0231 0.00000
336 7.0739 0.00000
337 7.1053 0.00000
338 7.1230 0.00000
339 7.1317 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1667 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 57543.04274 57680.32720-69074.59747 31.07999 289.34425 -221.34275
Hartree 67676.33781 67413.55519-56929.04022 37.28760 279.99623 -105.70087
E(xc) -2611.30236 -2609.22302 -2610.98985 0.89989 -0.08118 -0.50753
Local ************************118111.90971 -43.29199 -570.38931 286.85481
n-local -802.11702 -794.46566 -778.19282 -8.72832 -1.07974 -2.13312
augment 337.17324 330.74102 328.80543 -0.50801 0.23211 2.70909
Kinetic 10563.46973 10460.19028 10427.40972 -10.29735 2.45579 41.01463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.3163932 -25.0059354 -41.0983148 6.4418185 0.4781457 0.8942665
in kB -11.0315041 -18.0103158 -29.6007175 4.6396659 0.3443804 0.6440880
external PRESSURE = -19.5475125 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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0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.164E-03 -.353E-03 0.217E-03
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0.230E+02 0.222E+03 -.891E+03 -.294E+02 -.246E+03 0.906E+03 0.637E+01 0.240E+02 -.147E+02 0.392E-03 -.488E-04 0.399E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.852E-04 -.423E-04 -.143E-02
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0.118E+02 0.383E+01 -.492E+03 -.131E+02 -.185E+02 0.481E+03 0.130E+01 0.146E+02 0.107E+02 -.421E-03 0.341E-03 -.632E-03
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0.484E+02 0.640E+02 -.180E+03 -.624E+02 -.773E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.666E-03 0.337E-03 -.114E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.418E-03 0.108E-03 -.122E-03
0.275E+02 0.170E+02 -.389E+03 -.377E+02 -.105E+02 0.402E+03 0.102E+02 -.656E+01 -.122E+02 0.134E-03 0.168E-03 -.111E-02
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0.883E+02 -.114E+03 -.652E+03 -.108E+03 0.114E+03 0.632E+03 0.195E+02 -.267E+00 0.194E+02 0.781E-03 -.211E-03 0.326E-03
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0.197E+02 -.124E+03 -.861E+03 0.840E+01 0.102E+03 0.861E+03 -.280E+02 0.211E+02 0.146E+00 0.247E-03 0.149E-04 0.136E-02
0.850E+02 0.917E+02 -.918E+03 -.939E+02 -.952E+02 0.932E+03 0.888E+01 0.358E+01 -.141E+02 0.350E-03 -.726E-03 0.136E-02
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0.721E+02 -.145E+03 -.680E+03 -.839E+02 0.167E+03 0.653E+03 0.118E+02 -.219E+02 0.269E+02 -.952E-03 0.440E-03 0.258E-03
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0.154E+03 -.135E+03 -.846E+03 -.185E+03 0.156E+03 0.829E+03 0.308E+02 -.203E+02 0.169E+02 0.115E-03 -.481E-03 0.172E-02
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-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.270E-04 -.326E-04 0.189E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.319E-04 0.112E-03 0.168E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.364E-04 -.851E-04 0.194E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.149E-04 -.113E-03 0.194E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.222E-04 0.156E-03 0.278E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.550E-05 0.139E-03 0.212E-03
-.276E+02 0.398E+02 -.285E+02 0.329E+02 -.431E+02 0.239E+02 -.527E+01 0.335E+01 0.463E+01 0.163E-03 -.853E-04 -.168E-03
0.453E+02 0.541E+02 -.941E+02 -.510E+02 -.588E+02 0.907E+02 0.576E+01 0.463E+01 0.342E+01 -.141E-03 0.285E-04 0.691E-05
0.497E+02 -.740E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.439E+00 0.106E-04 0.620E-04 0.885E-04
-.258E+02 0.746E+02 -.160E+03 0.280E+02 -.824E+02 0.160E+03 -.220E+01 0.781E+01 -.325E+00 -.838E-04 -.355E-04 0.236E-03
0.228E+02 -.669E+01 -.193E+03 -.272E+02 0.430E+01 0.200E+03 0.431E+01 0.239E+01 -.637E+01 -.290E-03 -.102E-03 0.362E-03
-.758E+02 -.538E+02 -.162E+03 0.820E+02 0.593E+02 0.163E+03 -.609E+01 -.549E+01 -.126E+01 -.488E-04 -.200E-03 0.185E-03
-.663E+01 -.495E+01 -.196E+03 0.882E+01 0.415E+01 0.204E+03 -.215E+01 0.768E+00 -.801E+01 -.169E-04 -.807E-04 0.128E-03
0.357E+02 -.761E+02 -.205E+03 -.380E+02 0.815E+02 0.211E+03 0.222E+01 -.523E+01 -.650E+01 -.285E-04 0.181E-03 0.450E-03
-----------------------------------------------------------------------------------------------
-.928E+02 -.841E+02 0.478E+02 0.277E-12 -.341E-12 -.216E-11 0.928E+02 0.841E+02 -.477E+02 0.219E-02 -.385E-02 -.359E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.041035 0.015069 0.034089
3.58065 1.22216 7.20237 -0.056971 -0.052962 0.028817
2.95729 0.87648 14.27837 0.052554 -0.007226 -0.000299
0.91763 3.88766 3.51309 -0.025114 -0.008180 0.094211
0.84938 3.73618 10.84339 -0.220383 0.283883 -0.644687
3.36384 3.62790 5.36278 0.018596 0.007064 0.075972
3.31898 3.42079 12.58503 -0.005559 -0.030538 0.035319
1.19462 6.16473 8.95528 -0.035874 -0.148858 0.104496
3.63807 6.09720 7.19090 0.027421 0.019326 0.109005
3.07473 5.83516 14.37406 -0.009708 -0.022420 0.052396
1.04515 8.74535 3.44062 0.021345 -0.006353 0.100982
0.79931 8.55019 10.86674 0.189120 -0.011097 -0.058334
3.44327 8.50887 5.35962 -0.006071 -0.041708 0.107705
3.30102 8.20689 12.61603 -0.007544 0.015883 0.019838
6.02722 1.70194 9.06670 0.054242 -0.095461 -0.215778
8.41137 0.97806 7.22696 0.065895 0.004308 0.013195
7.90636 1.20220 14.46022 -0.050983 -0.007631 0.008903
5.75312 3.60997 3.48643 0.012292 0.015640 0.093985
5.78579 4.15253 10.80634 -0.180678 0.881164 -0.318806
8.19149 3.40094 5.38287 0.024339 0.005041 0.094082
8.10297 3.45201 12.56337 0.029218 -0.027654 -0.008242
6.09912 6.62892 9.02959 -0.063301 -0.053706 0.126887
8.47371 5.90592 7.15372 -0.010831 0.033413 0.087292
7.93857 6.42046 15.31475 0.025722 0.014632 -0.011051
5.82431 8.48726 3.46446 -0.002950 0.014622 0.094260
5.68854 9.02657 10.85883 0.345020 -0.645630 0.523557
8.28989 8.29991 5.31138 0.006646 -0.008224 0.134760
8.12792 8.35018 12.77733 -0.015443 -0.011904 0.001456
9.39513 3.79879 15.24123 -0.005820 -0.004493 0.019892
5.29113 2.13763 15.31395 -0.001073 -0.076184 -0.083336
6.09811 4.71650 16.92452 0.127128 -0.143720 -0.066080
0.63546 0.18203 2.42785 -0.013283 -0.007494 -0.033573
0.73207 0.31376 10.27931 -0.128359 0.030534 -0.124724
2.87554 2.37976 6.29488 -0.006590 0.043984 -0.024477
2.98289 1.84224 12.95184 0.014466 0.021412 -0.002024
1.44258 2.65182 2.52740 0.007077 0.005243 -0.044159
1.45982 2.72874 9.72879 -0.024806 -0.073477 -0.038184
4.01271 4.80434 6.28263 0.006871 -0.111262 -0.061376
3.43535 4.31379 13.94665 0.001840 0.003176 0.012160
4.47080 3.04400 4.31939 0.059883 -0.023156 -0.055205
4.30768 3.68722 11.26732 -0.502117 -0.662285 1.342264
2.10813 4.27747 4.56105 -0.072236 0.018748 -0.059256
1.86435 3.95700 12.05521 0.002546 0.000238 0.002501
2.54297 0.71836 8.35384 0.043115 0.000184 -0.028786
1.46388 0.73255 14.91953 -0.008792 0.011153 0.011185
0.07447 1.44374 7.88135 -0.019668 0.029646 -0.045640
8.72756 2.26746 15.41457 0.010951 0.032074 0.013135
0.43282 5.10407 2.57692 0.003307 -0.001223 -0.021755
0.62879 5.16990 10.11027 -0.215325 0.101109 -0.313834
2.94232 7.26556 6.29074 -0.023982 0.084218 -0.070033
3.61339 6.70529 13.10020 0.021133 0.012362 -0.036014
1.55355 7.46494 2.50534 0.000811 -0.013908 -0.036052
1.34154 7.61766 9.66182 -0.022898 0.084918 0.075784
4.04763 9.70253 6.29233 0.017152 -0.064675 -0.047140
3.62563 9.19881 13.86727 -0.009387 0.002993 0.007049
4.58206 7.92083 4.35471 0.066230 0.006793 -0.047422
4.22387 8.51366 11.33720 0.428970 0.302581 -0.554879
2.21342 9.14452 4.50882 -0.071901 0.020089 -0.059947
1.75419 8.47519 12.18267 -0.003827 0.012699 -0.013814
2.63791 5.65983 8.40368 0.019548 0.019895 -0.053132
0.21787 6.29261 7.66720 0.006835 0.045024 -0.050572
9.09287 5.32403 15.86824 -0.028940 0.022421 -0.006535
5.37499 9.65934 2.45523 0.032472 -0.020015 -0.030745
5.54627 0.81586 10.35004 0.082303 -0.039988 0.232361
7.90330 1.93310 6.01566 -0.023350 0.066267 -0.034009
7.60312 1.96022 13.03226 0.007116 0.023375 -0.008681
6.27660 2.34148 2.54339 -0.003107 -0.009426 -0.037424
6.35765 3.19769 9.61702 0.056223 -0.044768 0.197472
8.50401 4.36893 6.64983 -0.002645 -0.109466 -0.089263
8.90885 4.19911 13.73683 -0.016826 0.011032 -0.035181
9.43985 3.24281 4.36181 0.097459 -0.017813 -0.078651
9.16057 3.21527 11.41894 1.091950 -0.286348 -1.715014
6.91752 3.98328 4.56456 -0.073756 0.020919 -0.056377
6.81791 4.26377 12.05905 -0.020544 0.013025 -0.003772
7.33201 0.98390 8.43668 -0.098612 0.031647 0.059855
6.49739 0.97152 15.28485 -0.006642 0.028119 -0.019239
4.89063 1.84584 7.92346 0.035941 0.017031 0.047589
3.83185 1.45504 15.54216 0.007219 0.002555 -0.008268
5.33828 4.79881 2.48351 0.016534 0.010064 -0.050570
5.66636 5.67604 10.26968 -0.182295 0.018626 -0.315845
7.98832 6.81285 5.89714 -0.018725 0.074369 -0.068926
8.00995 7.01431 13.75783 0.003937 -0.008766 0.034909
6.31671 7.20436 2.52549 0.008225 -0.000723 -0.032486
6.25662 8.12866 9.63391 -0.013172 0.109713 -0.059586
8.60621 9.23844 6.60336 0.006002 -0.079100 -0.065536
8.60343 9.54094 13.91713 0.032778 0.022587 -0.010529
9.53717 8.16664 4.29089 0.095784 -0.003943 -0.076347
9.06503 8.10797 11.39279 -0.931826 0.209856 1.960700
7.01990 8.89665 4.49628 -0.083100 0.052977 -0.079650
6.69332 8.85743 12.17070 0.022541 0.004400 0.013667
7.50172 6.09504 8.43550 0.005807 -0.018757 -0.032147
6.55289 5.58951 15.59409 0.015359 0.038159 0.009940
5.00684 6.67406 7.83667 -0.035356 0.013129 -0.085820
3.89071 6.03215 15.76386 0.081002 -0.141199 -0.207142
5.48082 3.28666 16.42158 0.010481 0.068461 0.048035
5.29078 2.71428 13.76606 0.011484 -0.017937 0.025754
8.12832 7.64495 16.39342 -0.006341 -0.023691 -0.013159
1.17957 3.57238 15.73510 0.002689 -0.004738 0.002522
1.52678 6.33752 14.55010 -0.011351 0.003214 0.000270
7.40008 4.24004 17.82837 0.075983 -0.002528 0.026807
5.10823 5.54280 17.94919 -0.071495 0.054129 0.006614
0.94317 1.12583 2.52410 -0.000701 -0.005176 0.006163
1.88421 2.93589 1.71068 0.006987 -0.012356 0.020377
0.87289 5.99837 2.57787 -0.000360 -0.008159 0.011639
1.98471 7.71363 1.67129 0.001227 -0.009713 0.035227
5.71013 0.85173 2.54231 0.001267 -0.014526 -0.011600
6.65283 2.60701 1.68821 0.002119 -0.006656 0.025947
5.71277 5.72099 2.54868 0.005532 -0.007022 0.009073
6.70632 7.45709 1.67235 0.008058 -0.012035 0.031801
5.97071 2.27644 13.20482 -0.008523 0.026554 0.019436
0.78612 0.17732 14.48612 -0.020056 -0.012180 -0.012945
7.51886 8.39836 16.31492 0.017457 0.014380 0.012426
1.42439 2.62352 15.76040 0.017034 -0.001790 0.001968
1.02362 6.03034 15.33150 -0.017675 0.010424 -0.025260
8.09530 4.90502 17.96473 0.026724 -0.032369 -0.008206
5.38238 5.43648 18.87384 0.034847 -0.025870 0.058087
3.61739 6.62666 16.46861 -0.092911 0.171939 0.183708
-----------------------------------------------------------------------------------
total drift: -0.023209 -0.013138 0.026540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5960525480 eV
energy without entropy= -846.7471698106 energy(sigma->0) = -846.64642497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.114
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.993 0.508 2.133
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.931 0.456 2.005
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.949 0.467 2.038
30 0.625 0.972 0.492 2.089
31 0.622 0.952 0.472 2.046
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.198
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.981 0.010 4.232
95 1.228 3.002 0.005 4.235
96 1.247 2.975 0.011 4.233
97 1.244 2.953 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.244 2.955 0.011 4.210
101 1.247 2.951 0.011 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.155 0.006 0.000 0.161
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.15 239.31 16.11 363.57
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1063.038
User time (sec): 854.736
System time (sec): 208.302
Elapsed time (sec): 1063.502
Maximum memory used (kb): 947808.
Average memory used (kb): N/A
Minor page faults: 333307
Major page faults: 0
Voluntary context switches: 25846