iterations/neb0_image09_iter73_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 23:43:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 94 1.61 39 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 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 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.63 101 1.65 92 1.66 100 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 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.352 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.371 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.870 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 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.673 0.574 0.666- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.672- 117 0.98 10 1.61
95 0.562 0.337 0.701- 30 1.61 31 1.63
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 0.760 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 0.98
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
0.303535180 0.089935510 0.609474250
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340658710 0.351009420 0.537180460
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315517420 0.598807210 0.613608540
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338713020 0.842294010 0.538510070
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811250830 0.123423020 0.617256750
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831612140 0.354250850 0.536259720
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814699730 0.659044940 0.653721910
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834062710 0.857003600 0.545397090
0.964191520 0.389916670 0.650565030
0.542921700 0.219325800 0.653632410
0.625970420 0.483817660 0.722445270
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306092310 0.189103290 0.552819150
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352467580 0.442697080 0.595320350
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191339140 0.406071570 0.514574820
0.260968990 0.073721060 0.356579720
0.150167370 0.075159400 0.636835560
0.007642540 0.148162020 0.336411780
0.895615440 0.232831420 0.657994810
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370635170 0.688101550 0.559097370
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372072590 0.943995350 0.591932340
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180017760 0.869954840 0.520015590
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933024120 0.546462750 0.677334920
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780227810 0.201298990 0.556298810
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914197650 0.431005940 0.586331170
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699645020 0.437596550 0.514731730
0.752439570 0.100971920 0.360115750
0.666705980 0.099875360 0.652430630
0.501895550 0.189427200 0.338209490
0.393152750 0.149450160 0.663404430
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822014130 0.719859080 0.587269510
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882965790 0.979211680 0.594056380
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686908500 0.909001870 0.519496950
0.769855280 0.625497020 0.360065400
0.672566190 0.573826500 0.665759670
0.513820880 0.684917630 0.334504850
0.399407210 0.618695200 0.672470070
0.562455510 0.337485260 0.700982730
0.542868610 0.278569180 0.587616760
0.834272330 0.784597980 0.699767090
0.121074340 0.366686820 0.671647360
0.156572590 0.650361500 0.621035340
0.759788150 0.435199040 0.761108360
0.524203230 0.568612890 0.766162990
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
0.612668880 0.233761590 0.563674840
0.080570240 0.018158830 0.618321120
0.771789060 0.861995090 0.696470340
0.146270900 0.269344330 0.672737440
0.104896210 0.618959400 0.654372960
0.830974250 0.503494550 0.766833780
0.552416460 0.557914480 0.805534860
0.370916610 0.680150360 0.703108480
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
0.30353518 0.08993551 0.60947425
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34065871 0.35100942 0.53718046
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31551742 0.59880721 0.61360854
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33871302 0.84229401 0.53851007
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81125083 0.12342302 0.61725675
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161214 0.35425085 0.53625972
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81469973 0.65904494 0.65372191
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83406271 0.85700360 0.54539709
0.96419152 0.38991667 0.65056503
0.54292170 0.21932580 0.65363241
0.62597042 0.48381766 0.72244527
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30609231 0.18910329 0.55281915
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35246758 0.44269708 0.59532035
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19133914 0.40607157 0.51457482
0.26096899 0.07372106 0.35657972
0.15016737 0.07515940 0.63683556
0.00764254 0.14816202 0.33641178
0.89561544 0.23283142 0.65799481
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37063517 0.68810155 0.55909737
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37207259 0.94399535 0.59193234
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18001776 0.86995484 0.52001559
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93302412 0.54646275 0.67733492
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78022781 0.20129899 0.55629881
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91419765 0.43100594 0.58633117
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69964502 0.43759655 0.51473173
0.75243957 0.10097192 0.36011575
0.66670598 0.09987536 0.65243063
0.50189555 0.18942720 0.33820949
0.39315275 0.14945016 0.66340443
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82201413 0.71985908 0.58726951
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88296579 0.97921168 0.59405638
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68690850 0.90900187 0.51949695
0.76985528 0.62549702 0.36006540
0.67256619 0.57382650 0.66575967
0.51382088 0.68491763 0.33450485
0.39940721 0.61869520 0.67247007
0.56245551 0.33748526 0.70098273
0.54286861 0.27856918 0.58761676
0.83427233 0.78459798 0.69976709
0.12107434 0.36668682 0.67164736
0.15657259 0.65036150 0.62103534
0.75978815 0.43519904 0.76110836
0.52420323 0.56861289 0.76616299
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
0.61266888 0.23376159 0.56367484
0.08057024 0.01815883 0.61832112
0.77178906 0.86199509 0.69647034
0.14627090 0.26934433 0.67273744
0.10489621 0.61895940 0.65437296
0.83097425 0.50349455 0.76683378
0.55241646 0.55791448 0.80553486
0.37091661 0.68015036 0.70310848
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95774393 0.87636039 14.27856770
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31948748 3.42034811 12.58489192
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07450271 5.83496907 14.37542452
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30052806 8.20758237 12.61604160
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90508769 1.20267340 14.46089362
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10349481 3.45193364 12.56332112
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93869487 6.42194479 15.31518772
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12737395 8.35091732 12.77738850
9.39539071 3.79947281 15.24122934
5.29040278 2.13718078 15.31309094
6.09965608 4.71447410 16.92521660
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98266142 1.84268297 12.95127014
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43455689 4.31378201 13.94697466
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86446981 3.95689132 12.05529422
2.54296535 0.71836160 8.35383557
1.46327891 0.73237724 14.91957971
0.07447136 1.44373813 7.88134753
8.72716344 2.26878386 15.41529185
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61158770 6.70508170 13.09835427
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62559438 9.19859277 13.86760144
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75415066 8.47711835 12.18275884
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09168559 5.32490790 15.86838576
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60278945 1.96152177 13.03279051
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90823444 4.19985980 13.73637902
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81756496 4.26408081 12.05897026
7.33201195 0.98390270 8.43667655
6.49659642 0.97321747 15.28493602
4.89063085 1.84583925 7.92346370
3.83100620 1.45629018 15.54202670
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00996873 7.01453723 13.75836215
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60390121 9.54175196 13.91736277
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69345623 8.85760510 12.17060831
7.50171620 6.09504312 8.43549697
6.55370018 5.59154904 15.59720451
5.00683508 6.67405656 7.83667258
3.89195166 6.02876401 15.75441361
5.48074648 3.28856437 16.42239908
5.28988545 2.71446723 13.76649742
8.12941655 7.64537379 16.39391946
1.17978711 3.57311371 15.73513942
1.52569342 6.33733057 14.54941721
7.40361887 4.24071871 17.83100310
5.10800402 5.54074596 17.94942136
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
5.97004162 2.27784774 13.20559378
0.78510220 0.17694545 14.48582934
7.52055957 8.39955600 16.31668426
1.42531046 2.62457734 15.76067747
1.02214224 6.03133846 15.33044031
8.09727900 4.90621201 17.96513641
5.38292276 5.43649723 18.87181293
3.61433014 6.62760276 16.47220047
--------------------------------------------------------------------------------------------------------
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 1355 (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) : 0.4223983E+04 (-0.2387672E+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 = 46149.77563458
-Hartree energ DENC = -76255.23686559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92287030
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00794963
eigenvalues EBANDS = -1943.54649633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.98300900 eV
energy without entropy = 4223.97505937 energy(sigma->0) = 4223.98035912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654346E+04 (-0.4555811E+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 = 46149.77563458
-Hartree energ DENC = -76255.23686559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92287030
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02047130
eigenvalues EBANDS = -6597.90537392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.36334692 eV
energy without entropy = -430.38381822 energy(sigma->0) = -430.37017069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126649E+03 (-0.5105008E+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 = 46149.77563458
-Hartree energ DENC = -76255.23686559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92287030
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18629410
eigenvalues EBANDS = -7110.73607342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02822363 eV
energy without entropy = -943.21451773 energy(sigma->0) = -943.09032166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222569E+02 (-0.1218068E+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 = 46149.77563458
-Hartree energ DENC = -76255.23686559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92287030
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19016183
eigenvalues EBANDS = -7122.96563096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25391344 eV
energy without entropy = -955.44407527 energy(sigma->0) = -955.31730072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4024758E+00 (-0.4019429E+00)
number of electron 560.0000399 magnetization
augmentation part 51.8798504 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01
rms(prec ) = 0.84384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -76255.23686559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92287030
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18998218
eigenvalues EBANDS = -7123.36792711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65638924 eV
energy without entropy = -955.84637142 energy(sigma->0) = -955.71971663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080126E+03 (-0.4716509E+02)
number of electron 560.0000336 magnetization
augmentation part 42.2398597 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37600E+01
rms(prec ) = 0.37958E+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 = 46149.77563458
-Hartree energ DENC = -77579.11103498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77988403
PAW double counting = 45911.11477744 -45514.48308004
entropy T*S EENTRO = 0.06486532
eigenvalues EBANDS = -5751.50201130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64379395 eV
energy without entropy = -847.70865927 energy(sigma->0) = -847.66541572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5585668E+00 (-0.1466503E+01)
number of electron 560.0000334 magnetization
augmentation part 41.5588620 magnetization
Broyden mixing:
rms(total) = 0.14751E+01 rms(broyden)= 0.14748E+01
rms(prec ) = 0.15053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -77798.88904350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92718157
PAW double counting = 65544.37285353 -65147.42189480
entropy T*S EENTRO = 0.10593215
eigenvalues EBANDS = -5542.67306170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08522717 eV
energy without entropy = -847.19115932 energy(sigma->0) = -847.12053789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.3468499E+00 (-0.1651855E+00)
number of electron 560.0000337 magnetization
augmentation part 41.7735458 magnetization
Broyden mixing:
rms(total) = 0.60592E+00 rms(broyden)= 0.60584E+00
rms(prec ) = 0.62449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
1.0726 1.0726 2.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -77914.60407293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96683025
PAW double counting = 75843.48485826 -75446.56827071
entropy T*S EENTRO = 0.05259747
eigenvalues EBANDS = -5430.56312521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73837730 eV
energy without entropy = -846.79097477 energy(sigma->0) = -846.75590979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9908658E-01 (-0.6640456E-01)
number of electron 560.0000337 magnetization
augmentation part 41.7027169 magnetization
Broyden mixing:
rms(total) = 0.12905E+00 rms(broyden)= 0.12896E+00
rms(prec ) = 0.14344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
2.4717 1.2027 1.0941 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78034.07463047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24790907
PAW double counting = 83045.96795293 -82649.61312975
entropy T*S EENTRO = 0.07960866
eigenvalues EBANDS = -5315.73980674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63929072 eV
energy without entropy = -846.71889938 energy(sigma->0) = -846.66582694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.2907027E-01 (-0.1354028E-01)
number of electron 560.0000337 magnetization
augmentation part 41.6668497 magnetization
Broyden mixing:
rms(total) = 0.10410E+00 rms(broyden)= 0.10387E+00
rms(prec ) = 0.12279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
2.4853 1.3385 1.0261 0.8054 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78065.96638824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19129575
PAW double counting = 83210.44523525 -82814.09219210
entropy T*S EENTRO = 0.12802663
eigenvalues EBANDS = -5284.80900331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61022045 eV
energy without entropy = -846.73824708 energy(sigma->0) = -846.65289599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.2982647E-02 (-0.9928864E-02)
number of electron 560.0000335 magnetization
augmentation part 41.6683392 magnetization
Broyden mixing:
rms(total) = 0.12149E+00 rms(broyden)= 0.12093E+00
rms(prec ) = 0.14010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
2.5432 1.1925 1.1130 0.9634 0.9634 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78073.81463234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29887663
PAW double counting = 83045.85515340 -82649.45465872
entropy T*S EENTRO = 0.13424393
eigenvalues EBANDS = -5277.11902629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60723780 eV
energy without entropy = -846.74148174 energy(sigma->0) = -846.65198578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) : 0.5063950E-02 (-0.1474509E-01)
number of electron 560.0000337 magnetization
augmentation part 41.6722513 magnetization
Broyden mixing:
rms(total) = 0.74460E-01 rms(broyden)= 0.73754E-01
rms(prec ) = 0.96587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
2.5507 1.7711 1.0187 1.0187 1.0136 0.5238 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78083.53536585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41284329
PAW double counting = 83080.70611066 -82684.28181688
entropy T*S EENTRO = 0.13219415
eigenvalues EBANDS = -5267.52894480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60217385 eV
energy without entropy = -846.73436800 energy(sigma->0) = -846.64623857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1516007E-01 (-0.1009555E-01)
number of electron 560.0000336 magnetization
augmentation part 41.6712740 magnetization
Broyden mixing:
rms(total) = 0.57357E-01 rms(broyden)= 0.56822E-01
rms(prec ) = 0.70882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0862
2.5674 1.6744 1.0638 1.0638 1.0460 0.5109 0.5109 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78096.12905576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55177596
PAW double counting = 82797.99548149 -82401.51279427
entropy T*S EENTRO = 0.14246588
eigenvalues EBANDS = -5255.12769265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58701378 eV
energy without entropy = -846.72947966 energy(sigma->0) = -846.63450241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.3620479E-02 (-0.2103668E-02)
number of electron 560.0000336 magnetization
augmentation part 41.6677092 magnetization
Broyden mixing:
rms(total) = 0.27481E-01 rms(broyden)= 0.27209E-01
rms(prec ) = 0.37870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.4810 2.3573 1.0050 1.0050 1.0300 1.0300 0.4362 0.4362 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78103.14641685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60658624
PAW double counting = 82754.35957826 -82357.86265944
entropy T*S EENTRO = 0.14450890
eigenvalues EBANDS = -5248.17779599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58339330 eV
energy without entropy = -846.72790220 energy(sigma->0) = -846.63156294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1817180E-03 (-0.1242724E-02)
number of electron 560.0000335 magnetization
augmentation part 41.6665685 magnetization
Broyden mixing:
rms(total) = 0.43915E-01 rms(broyden)= 0.43723E-01
rms(prec ) = 0.59393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
2.5979 2.4508 1.1228 1.1228 1.0445 1.0445 0.8452 0.4608 0.4608 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78116.02465874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69590219
PAW double counting = 82551.12477130 -82154.58382268
entropy T*S EENTRO = 0.14693560
eigenvalues EBANDS = -5235.43514484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58321158 eV
energy without entropy = -846.73014718 energy(sigma->0) = -846.63219012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.2424664E-02 (-0.1131149E-02)
number of electron 560.0000336 magnetization
augmentation part 41.6664590 magnetization
Broyden mixing:
rms(total) = 0.17841E-01 rms(broyden)= 0.17451E-01
rms(prec ) = 0.24041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
2.6595 2.4921 1.1928 1.1928 1.0740 1.0740 0.8844 0.5259 0.4355 0.4355
0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78128.11143948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74877816
PAW double counting = 82504.23681049 -82107.67210614
entropy T*S EENTRO = 0.14785566
eigenvalues EBANDS = -5223.42349118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58078692 eV
energy without entropy = -846.72864258 energy(sigma->0) = -846.63007214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1331271E-02 (-0.3797014E-03)
number of electron 560.0000336 magnetization
augmentation part 41.6675902 magnetization
Broyden mixing:
rms(total) = 0.17751E-01 rms(broyden)= 0.17685E-01
rms(prec ) = 0.23242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.7911 2.4853 1.1651 1.1651 1.1190 1.1190 0.8160 0.8160 0.4823 0.4823
0.4962 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78134.97432668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77007671
PAW double counting = 82488.88744099 -82092.31203311
entropy T*S EENTRO = 0.14894132
eigenvalues EBANDS = -5216.59502298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58211819 eV
energy without entropy = -846.73105951 energy(sigma->0) = -846.63176530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1761665E-02 (-0.2211639E-03)
number of electron 560.0000336 magnetization
augmentation part 41.6673688 magnetization
Broyden mixing:
rms(total) = 0.95582E-02 rms(broyden)= 0.94877E-02
rms(prec ) = 0.13674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
3.3022 2.5614 1.3860 1.3860 1.1907 1.1907 0.8736 0.8736 0.8074 0.4604
0.4604 0.4549 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78142.07443677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79561294
PAW double counting = 82493.13000915 -82096.54935201
entropy T*S EENTRO = 0.15086563
eigenvalues EBANDS = -5209.52938437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58387985 eV
energy without entropy = -846.73474548 energy(sigma->0) = -846.63416840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4152991E-02 (-0.2240162E-03)
number of electron 560.0000335 magnetization
augmentation part 41.6674134 magnetization
Broyden mixing:
rms(total) = 0.17547E-01 rms(broyden)= 0.17476E-01
rms(prec ) = 0.22494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
3.6188 2.5998 1.9048 1.0666 1.0666 1.0728 1.0421 1.0421 0.8220 0.8220
0.4610 0.4610 0.4393 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78151.06585437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82294192
PAW double counting = 82492.37904922 -82095.79185246
entropy T*S EENTRO = 0.15150652
eigenvalues EBANDS = -5200.57662926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58803285 eV
energy without entropy = -846.73953937 energy(sigma->0) = -846.63853502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.1760053E-02 (-0.1262206E-03)
number of electron 560.0000336 magnetization
augmentation part 41.6668720 magnetization
Broyden mixing:
rms(total) = 0.68816E-02 rms(broyden)= 0.68088E-02
rms(prec ) = 0.81986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
3.9039 2.6053 2.1384 1.1142 1.1142 1.1096 1.1096 1.0763 0.8007 0.8007
0.7149 0.4599 0.4599 0.4450 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78155.04326458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83044879
PAW double counting = 82516.53664834 -82119.95306730
entropy T*S EENTRO = 0.15128931
eigenvalues EBANDS = -5196.60465303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58979290 eV
energy without entropy = -846.74108221 energy(sigma->0) = -846.64022267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1574190E-02 (-0.4536569E-04)
number of electron 560.0000336 magnetization
augmentation part 41.6663986 magnetization
Broyden mixing:
rms(total) = 0.47799E-02 rms(broyden)= 0.47668E-02
rms(prec ) = 0.58066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
4.6022 2.6539 2.1688 1.1534 1.1534 1.1962 1.1962 1.1205 0.8536 0.8536
0.7563 0.7563 0.4606 0.4606 0.4412 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78157.56595444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83730826
PAW double counting = 82531.21603996 -82134.63556425
entropy T*S EENTRO = 0.15157521
eigenvalues EBANDS = -5194.08757741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59136709 eV
energy without entropy = -846.74294230 energy(sigma->0) = -846.64189216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1430537E-02 (-0.1570048E-04)
number of electron 560.0000336 magnetization
augmentation part 41.6660782 magnetization
Broyden mixing:
rms(total) = 0.29450E-02 rms(broyden)= 0.29357E-02
rms(prec ) = 0.37232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
5.3143 2.7021 2.4248 1.3424 1.3424 1.0806 1.0806 0.9614 0.8568 0.8568
0.8829 0.8829 0.4602 0.4602 0.2529 0.4432 0.5409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78159.83613090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84122683
PAW double counting = 82537.76341901 -82141.18516552
entropy T*S EENTRO = 0.15161713
eigenvalues EBANDS = -5191.82056974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59279763 eV
energy without entropy = -846.74441475 energy(sigma->0) = -846.64333667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.6579748E-03 (-0.1098939E-04)
number of electron 560.0000336 magnetization
augmentation part 41.6660716 magnetization
Broyden mixing:
rms(total) = 0.27889E-02 rms(broyden)= 0.27677E-02
rms(prec ) = 0.34562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
6.0196 2.6531 2.5407 1.3572 1.3145 1.3145 1.0922 1.0922 1.0360 0.8635
0.8635 0.8420 0.8420 0.2529 0.4603 0.4603 0.4431 0.5201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78160.75896768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84036155
PAW double counting = 82545.22400380 -82148.64730021
entropy T*S EENTRO = 0.15152310
eigenvalues EBANDS = -5190.89588173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59345560 eV
energy without entropy = -846.74497870 energy(sigma->0) = -846.64396330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.5960223E-03 (-0.7717198E-05)
number of electron 560.0000336 magnetization
augmentation part 41.6662182 magnetization
Broyden mixing:
rms(total) = 0.15670E-02 rms(broyden)= 0.15564E-02
rms(prec ) = 0.18178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
6.7195 2.7449 2.5150 2.2209 1.2293 1.2293 1.0957 1.0957 0.9135 0.9135
0.9879 0.7788 0.7788 0.2529 0.4604 0.4604 0.4419 0.5918 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78161.53627081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83977432
PAW double counting = 82545.07049087 -82148.49398332
entropy T*S EENTRO = 0.15152355
eigenvalues EBANDS = -5190.11839180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59405162 eV
energy without entropy = -846.74557518 energy(sigma->0) = -846.64455947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2414684E-03 (-0.1833473E-05)
number of electron 560.0000336 magnetization
augmentation part 41.6661834 magnetization
Broyden mixing:
rms(total) = 0.10141E-02 rms(broyden)= 0.10106E-02
rms(prec ) = 0.11945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
7.1293 3.0467 2.5457 2.0882 1.2668 1.2668 0.9972 0.9972 1.0387 1.0387
0.9970 0.8073 0.8073 0.7784 0.7784 0.2529 0.4604 0.4604 0.4421 0.5157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78161.78112281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83946550
PAW double counting = 82543.98053039 -82147.40429341
entropy T*S EENTRO = 0.15143907
eigenvalues EBANDS = -5189.87311740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59429309 eV
energy without entropy = -846.74573216 energy(sigma->0) = -846.64477278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1278502E-03 (-0.1484851E-05)
number of electron 560.0000336 magnetization
augmentation part 41.6661300 magnetization
Broyden mixing:
rms(total) = 0.58484E-03 rms(broyden)= 0.58057E-03
rms(prec ) = 0.72712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
7.3082 3.2258 2.5685 1.8794 1.8794 1.1451 1.1451 0.9680 0.9680 1.1214
1.1214 0.7795 0.7795 0.8326 0.8326 0.7916 0.2529 0.4604 0.4604 0.4421
0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78161.89654595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83919159
PAW double counting = 82544.66876936 -82148.09277458
entropy T*S EENTRO = 0.15136107
eigenvalues EBANDS = -5189.75722801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59442094 eV
energy without entropy = -846.74578201 energy(sigma->0) = -846.64487463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7502938E-04 (-0.7894022E-06)
number of electron 560.0000336 magnetization
augmentation part 41.6661587 magnetization
Broyden mixing:
rms(total) = 0.49347E-03 rms(broyden)= 0.49260E-03
rms(prec ) = 0.61874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
7.5700 3.4424 2.4887 2.4887 1.8107 1.2773 1.2773 1.0012 1.0012 1.0638
1.0638 0.9371 0.9371 0.7972 0.7972 0.7757 0.7757 0.2529 0.4604 0.4604
0.4421 0.5230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78161.93633741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83915516
PAW double counting = 82543.93915002 -82147.36285504
entropy T*S EENTRO = 0.15136713
eigenvalues EBANDS = -5189.71778141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59449597 eV
energy without entropy = -846.74586310 energy(sigma->0) = -846.64495168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3778873E-04 (-0.3477843E-06)
number of electron 560.0000336 magnetization
augmentation part 41.6661411 magnetization
Broyden mixing:
rms(total) = 0.29452E-03 rms(broyden)= 0.29294E-03
rms(prec ) = 0.33723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
7.9156 3.7417 2.7073 2.4642 1.5795 1.3528 1.3528 1.1340 1.1340 0.9769
0.9769 1.1202 0.7758 0.7758 1.0001 0.9099 0.7782 0.7782 0.2529 0.4604
0.4604 0.4421 0.5225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78161.95159387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83922986
PAW double counting = 82542.31554061 -82145.73903902
entropy T*S EENTRO = 0.15134236
eigenvalues EBANDS = -5189.70281928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59453376 eV
energy without entropy = -846.74587612 energy(sigma->0) = -846.64498121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1237771E-04 (-0.1606555E-06)
number of electron 560.0000336 magnetization
augmentation part 41.6661456 magnetization
Broyden mixing:
rms(total) = 0.19820E-03 rms(broyden)= 0.19706E-03
rms(prec ) = 0.24872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
7.9446 4.2283 2.6486 2.6486 2.1946 1.2232 1.2232 0.9963 0.9963 1.1799
1.1799 0.9831 0.9831 0.7790 0.7790 1.0462 0.8624 0.8412 0.8412 0.2529
0.4604 0.4604 0.4421 0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78161.94843918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83921040
PAW double counting = 82542.19528077 -82145.61869731
entropy T*S EENTRO = 0.15129644
eigenvalues EBANDS = -5189.70600284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59454614 eV
energy without entropy = -846.74584258 energy(sigma->0) = -846.64497828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6610258E-05 (-0.1185038E-06)
number of electron 560.0000336 magnetization
augmentation part 41.6661456 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.77563458
-Hartree energ DENC = -78161.92921721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83920691
PAW double counting = 82542.16080300 -82145.58415993
entropy T*S EENTRO = 0.15125083
eigenvalues EBANDS = -5189.72524192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59455275 eV
energy without entropy = -846.74580358 energy(sigma->0) = -846.64496969
--------------------------------------------------------------------------------------------------------
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 -90.0906 2 -90.1091 3 -90.1514 4 -89.9211 5 -89.9643
6 -90.1054 7 -90.2650 8 -90.0479 9 -90.0643 10 -89.5865
11 -89.9206 12 -90.2126 13 -90.1030 14 -89.9983 15 -90.2142
16 -90.0706 17 -90.9553 18 -89.9250 19 -90.1832 20 -90.0745
21 -90.2467 22 -90.0087 23 -89.9982 24 -90.5281 25 -89.9259
26 -90.3264 27 -90.0860 28 -91.0716 29 -90.6409 30 -90.4112
31 -90.1193 32 -75.4753 33 -76.0737 34 -75.9847 35 -76.0192
36 -76.4697 37 -75.9479 38 -75.9795 39 -75.6411 40 -75.9869
41 -76.1331 42 -76.0081 43 -75.7406 44 -75.9702 45 -76.2440
46 -75.9464 47 -76.4767 48 -75.4579 49 -75.9366 50 -75.9393
51 -75.8093 52 -76.4566 53 -76.0672 54 -75.9962 55 -76.1127
56 -75.9943 57 -76.0822 58 -76.0042 59 -76.1485 60 -75.9407
61 -75.9128 62 -76.3193 63 -75.4641 64 -76.2508 65 -75.9472
66 -76.6990 67 -76.5029 68 -76.1976 69 -75.9490 70 -76.3810
71 -76.0073 72 -76.1894 73 -76.0007 74 -76.3349 75 -76.0103
76 -76.5043 77 -76.0600 78 -76.2031 79 -75.4622 80 -75.8723
81 -75.9291 82 -76.3688 83 -76.5078 84 -75.9833 85 -75.9784
86 -76.7148 87 -76.0174 88 -76.3166 89 -76.0135 90 -76.2387
91 -75.9471 92 -76.0034 93 -75.9588 94 -75.7606 95 -76.2535
96 -76.2083 97 -76.1454 98 -76.1395 99 -75.7272 100 -75.7659
101 -75.9742 102 -38.9552 103 -40.7008 104 -38.9684 105 -40.6798
106 -38.9375 107 -40.7281 108 -38.9559 109 -40.7343 110 -40.1992
111 -40.2188 112 -40.4078 113 -40.0048 114 -39.7528 115 -40.1100
116 -40.3400 117 -39.9731
E-fermi : -2.3055 XC(G=0): -6.1306 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1917 2.00000
2 -21.6793 2.00000
3 -21.6165 2.00000
4 -21.5216 2.00000
5 -21.4904 2.00000
6 -21.3738 2.00000
7 -21.3697 2.00000
8 -21.3465 2.00000
9 -21.3158 2.00000
10 -21.2771 2.00000
11 -21.2672 2.00000
12 -21.2500 2.00000
13 -21.1722 2.00000
14 -21.1094 2.00000
15 -21.0032 2.00000
16 -20.9595 2.00000
17 -20.9183 2.00000
18 -20.9053 2.00000
19 -20.8116 2.00000
20 -20.8048 2.00000
21 -20.7698 2.00000
22 -20.7635 2.00000
23 -20.7491 2.00000
24 -20.6861 2.00000
25 -20.5777 2.00000
26 -20.5155 2.00000
27 -20.4413 2.00000
28 -20.4001 2.00000
29 -20.3375 2.00000
30 -20.3205 2.00000
31 -20.3090 2.00000
32 -20.2754 2.00000
33 -20.2391 2.00000
34 -20.1788 2.00000
35 -20.1694 2.00000
36 -20.1167 2.00000
37 -20.0935 2.00000
38 -20.0722 2.00000
39 -20.0532 2.00000
40 -20.0212 2.00000
41 -19.9828 2.00000
42 -19.9334 2.00000
43 -19.9202 2.00000
44 -19.9086 2.00000
45 -19.8716 2.00000
46 -19.8420 2.00000
47 -19.8222 2.00000
48 -19.7960 2.00000
49 -19.7883 2.00000
50 -19.7369 2.00000
51 -19.7299 2.00000
52 -19.7204 2.00000
53 -19.7017 2.00000
54 -19.6852 2.00000
55 -19.6669 2.00000
56 -19.6636 2.00000
57 -19.6530 2.00000
58 -19.6447 2.00000
59 -19.6366 2.00000
60 -19.6359 2.00000
61 -19.6261 2.00000
62 -19.6182 2.00000
63 -19.6146 2.00000
64 -19.5962 2.00000
65 -19.5814 2.00000
66 -19.5679 2.00000
67 -19.5531 2.00000
68 -19.5478 2.00000
69 -19.5451 2.00000
70 -19.4032 2.00000
71 -11.5261 2.00000
72 -11.0923 2.00000
73 -11.0067 2.00000
74 -10.7620 2.00000
75 -10.7517 2.00000
76 -10.7119 2.00000
77 -10.6922 2.00000
78 -10.6507 2.00000
79 -10.6215 2.00000
80 -10.4791 2.00000
81 -10.3247 2.00000
82 -9.9666 2.00000
83 -9.9514 2.00000
84 -9.8790 2.00000
85 -9.7764 2.00000
86 -9.7600 2.00000
87 -9.7419 2.00000
88 -9.6820 2.00000
89 -9.6675 2.00000
90 -9.5735 2.00000
91 -9.5568 2.00000
92 -9.2393 2.00000
93 -8.9975 2.00000
94 -8.8992 2.00000
95 -8.8597 2.00000
96 -8.7960 2.00000
97 -8.7388 2.00000
98 -8.7182 2.00000
99 -8.6142 2.00000
100 -8.5675 2.00000
101 -8.5387 2.00000
102 -8.4992 2.00000
103 -8.4058 2.00000
104 -8.3455 2.00000
105 -8.2902 2.00000
106 -8.2278 2.00000
107 -8.1610 2.00000
108 -8.1120 2.00000
109 -8.0280 2.00000
110 -8.0180 2.00000
111 -8.0077 2.00000
112 -7.9876 2.00000
113 -7.8974 2.00000
114 -7.8793 2.00000
115 -7.8695 2.00000
116 -7.8286 2.00000
117 -7.8152 2.00000
118 -7.7992 2.00000
119 -7.7418 2.00000
120 -7.7156 2.00000
121 -7.6906 2.00000
122 -7.6440 2.00000
123 -7.6413 2.00000
124 -7.6019 2.00000
125 -7.5536 2.00000
126 -7.5283 2.00000
127 -7.5068 2.00000
128 -7.4746 2.00000
129 -7.4550 2.00000
130 -7.4262 2.00000
131 -7.3959 2.00000
132 -7.3921 2.00000
133 -7.3419 2.00000
134 -7.3295 2.00000
135 -7.3287 2.00000
136 -7.2347 2.00000
137 -7.1863 2.00000
138 -7.1627 2.00000
139 -6.9631 2.00000
140 -6.8537 2.00000
141 -6.7120 2.00000
142 -6.3474 2.00000
143 -6.0522 2.00000
144 -5.8054 2.00000
145 -5.7392 2.00000
146 -5.6615 2.00000
147 -5.6531 2.00000
148 -5.5767 2.00000
149 -5.4932 2.00000
150 -5.4615 2.00000
151 -5.4168 2.00000
152 -5.4017 2.00000
153 -5.3795 2.00000
154 -5.3444 2.00000
155 -5.3297 2.00000
156 -5.2825 2.00000
157 -5.2673 2.00000
158 -5.2657 2.00000
159 -5.2399 2.00000
160 -5.2105 2.00000
161 -5.1867 2.00000
162 -5.1491 2.00000
163 -5.1322 2.00000
164 -5.1210 2.00000
165 -5.1042 2.00000
166 -5.0806 2.00000
167 -5.0263 2.00000
168 -4.9891 2.00000
169 -4.9557 2.00000
170 -4.9259 2.00000
171 -4.9030 2.00000
172 -4.8826 2.00000
173 -4.8757 2.00000
174 -4.8317 2.00000
175 -4.8212 2.00000
176 -4.8040 2.00000
177 -4.7775 2.00000
178 -4.7527 2.00000
179 -4.7056 2.00000
180 -4.6947 2.00000
181 -4.6651 2.00000
182 -4.6402 2.00000
183 -4.6328 2.00000
184 -4.6157 2.00000
185 -4.5783 2.00000
186 -4.5584 2.00000
187 -4.5419 2.00000
188 -4.5340 2.00000
189 -4.5306 2.00000
190 -4.5114 2.00000
191 -4.4907 2.00000
192 -4.4366 2.00000
193 -4.4268 2.00000
194 -4.4094 2.00000
195 -4.3973 2.00000
196 -4.3891 2.00000
197 -4.3415 2.00000
198 -4.3317 2.00000
199 -4.3225 2.00000
200 -4.2705 2.00000
201 -4.2420 2.00000
202 -4.2016 2.00000
203 -4.1766 2.00000
204 -4.1541 2.00000
205 -4.1397 2.00000
206 -4.1236 2.00000
207 -4.1084 2.00000
208 -4.0730 2.00000
209 -4.0581 2.00000
210 -4.0398 2.00000
211 -4.0308 2.00000
212 -4.0118 2.00000
213 -3.9706 2.00000
214 -3.9029 2.00000
215 -3.8774 2.00000
216 -3.8611 2.00000
217 -3.8366 2.00000
218 -3.8050 2.00000
219 -3.7786 2.00000
220 -3.7684 2.00000
221 -3.7575 2.00000
222 -3.7261 2.00000
223 -3.7059 2.00000
224 -3.6810 2.00000
225 -3.6549 2.00000
226 -3.6213 2.00000
227 -3.6091 2.00000
228 -3.5876 2.00000
229 -3.5774 2.00000
230 -3.5700 2.00000
231 -3.5564 2.00000
232 -3.5474 2.00000
233 -3.5354 2.00000
234 -3.4805 2.00000
235 -3.4721 2.00000
236 -3.4199 2.00000
237 -3.4088 2.00000
238 -3.4006 2.00000
239 -3.3745 2.00000
240 -3.3637 2.00000
241 -3.3555 2.00000
242 -3.3106 2.00000
243 -3.2934 2.00000
244 -3.2726 2.00000
245 -3.2454 2.00000
246 -3.2130 2.00000
247 -3.1860 2.00000
248 -3.1623 2.00000
249 -3.1515 2.00000
250 -3.1465 2.00000
251 -3.1201 2.00000
252 -3.1045 2.00000
253 -3.0788 2.00000
254 -3.0443 2.00000
255 -3.0222 2.00000
256 -3.0003 2.00001
257 -2.9924 2.00001
258 -2.9603 2.00004
259 -2.9575 2.00004
260 -2.9391 2.00007
261 -2.9301 2.00009
262 -2.8979 2.00023
263 -2.8798 2.00038
264 -2.8560 2.00070
265 -2.8472 2.00087
266 -2.8001 2.00261
267 -2.7502 2.00727
268 -2.7301 2.01054
269 -2.6935 2.01929
270 -2.6595 2.03120
271 -2.6556 2.03281
272 -2.5997 2.05783
273 -2.5516 2.07091
274 -2.5452 2.07070
275 -2.5063 2.05108
276 -2.4910 2.03178
277 -2.4568 1.95611
278 -2.4303 1.86129
279 -2.4028 1.72542
280 -2.3956 1.68333
281 2.6988 -0.00000
282 3.1093 0.00000
283 3.6551 0.00000
284 4.0472 0.00000
285 4.3646 0.00000
286 4.3827 0.00000
287 4.4727 0.00000
288 4.5764 0.00000
289 4.6624 0.00000
290 4.8533 0.00000
291 4.9899 0.00000
292 5.0793 0.00000
293 5.1052 0.00000
294 5.2536 0.00000
295 5.2969 0.00000
296 5.3492 0.00000
297 5.3951 0.00000
298 5.4557 0.00000
299 5.5144 0.00000
300 5.5526 0.00000
301 5.5804 0.00000
302 5.7375 0.00000
303 5.7858 0.00000
304 5.8276 0.00000
305 5.8878 0.00000
306 5.9611 0.00000
307 6.0302 0.00000
308 6.1295 0.00000
309 6.1502 0.00000
310 6.2379 0.00000
311 6.2421 0.00000
312 6.2789 0.00000
313 6.3315 0.00000
314 6.3799 0.00000
315 6.4291 0.00000
316 6.4401 0.00000
317 6.4770 0.00000
318 6.4987 0.00000
319 6.5496 0.00000
320 6.5714 0.00000
321 6.6201 0.00000
322 6.6301 0.00000
323 6.6423 0.00000
324 6.7127 0.00000
325 6.7304 0.00000
326 6.7849 0.00000
327 6.7970 0.00000
328 6.8222 0.00000
329 6.8583 0.00000
330 6.8967 0.00000
331 6.9213 0.00000
332 6.9462 0.00000
333 6.9589 0.00000
334 7.0088 0.00000
335 7.0238 0.00000
336 7.0744 0.00000
337 7.1055 0.00000
338 7.1226 0.00000
339 7.1304 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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 57545.29810 57678.46919-69074.18076 32.80427 288.45178 -220.12611
Hartree 67677.45013 67413.03868-56928.51480 37.95973 279.57392 -105.64840
E(xc) -2611.28864 -2609.21205 -2610.97983 0.89803 -0.08157 -0.51491
Local ************************118110.84519 -45.48801 -569.33306 285.79183
n-local -801.95836 -794.34976 -778.01170 -8.69687 -0.98969 -2.04392
augment 337.15041 330.74005 328.79718 -0.51384 0.23736 2.70314
Kinetic 10563.23016 10460.25175 10427.34193 -10.31485 2.40338 41.04596
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.2223628 -25.1790726 -41.1055991 6.6484619 0.2621174 1.2075978
in kB -10.9637795 -18.1350165 -29.6059640 4.7884991 0.1887879 0.8697622
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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0.228E+02 0.223E+03 -.892E+03 -.292E+02 -.247E+03 0.906E+03 0.633E+01 0.240E+02 -.147E+02 0.184E-03 0.284E-04 0.343E-03
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0.810E+02 0.119E+03 -.991E+03 -.937E+02 -.122E+03 0.102E+04 0.128E+02 0.257E+01 -.287E+02 0.224E-03 0.371E-04 0.680E-03
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0.485E+02 0.640E+02 -.180E+03 -.624E+02 -.773E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.547E-03 0.265E-03 -.237E-04
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.505E-03 0.172E-03 -.254E-03
0.275E+02 0.170E+02 -.389E+03 -.377E+02 -.104E+02 0.402E+03 0.102E+02 -.655E+01 -.122E+02 -.277E-04 0.159E-03 -.251E-03
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0.884E+02 -.114E+03 -.652E+03 -.108E+03 0.115E+03 0.633E+03 0.195E+02 -.359E+00 0.193E+02 0.340E-03 -.850E-04 0.345E-03
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0.185E+02 -.125E+03 -.863E+03 0.973E+01 0.105E+03 0.864E+03 -.282E+02 0.207E+02 -.143E+00 0.274E-03 -.227E-04 0.690E-03
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0.719E+02 -.146E+03 -.680E+03 -.837E+02 0.167E+03 0.653E+03 0.118E+02 -.218E+02 0.270E+02 -.508E-03 0.131E-03 0.366E-03
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-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.318E-04 0.823E-04 0.830E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.510E-04 -.620E-04 0.647E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.359E-04 -.906E-04 0.106E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.783E-04 -.513E-04 0.116E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.324E-04 0.849E-04 0.114E-03
-.277E+02 0.397E+02 -.284E+02 0.330E+02 -.430E+02 0.238E+02 -.529E+01 0.335E+01 0.464E+01 0.780E-04 -.419E-04 -.381E-04
0.452E+02 0.541E+02 -.941E+02 -.509E+02 -.587E+02 0.907E+02 0.575E+01 0.462E+01 0.342E+01 -.962E-04 -.145E-06 0.372E-04
0.497E+02 -.741E+02 -.147E+03 -.547E+02 0.806E+02 0.146E+03 0.508E+01 -.652E+01 0.427E+00 -.343E-05 0.446E-04 0.517E-04
-.258E+02 0.746E+02 -.160E+03 0.281E+02 -.824E+02 0.160E+03 -.221E+01 0.781E+01 -.327E+00 -.450E-04 -.928E-05 0.167E-03
0.229E+02 -.676E+01 -.193E+03 -.272E+02 0.438E+01 0.200E+03 0.433E+01 0.239E+01 -.638E+01 -.324E-04 0.708E-05 0.528E-04
-.759E+02 -.541E+02 -.162E+03 0.820E+02 0.596E+02 0.163E+03 -.610E+01 -.552E+01 -.124E+01 0.575E-04 -.547E-04 0.867E-04
-.677E+01 -.511E+01 -.196E+03 0.901E+01 0.432E+01 0.204E+03 -.219E+01 0.760E+00 -.807E+01 -.982E-05 -.642E-04 0.759E-04
0.353E+02 -.748E+02 -.204E+03 -.373E+02 0.795E+02 0.210E+03 0.211E+01 -.494E+01 -.622E+01 -.226E-05 -.158E-05 0.117E-03
-----------------------------------------------------------------------------------------------
-.927E+02 -.845E+02 0.480E+02 0.874E-12 0.185E-12 -.185E-11 0.927E+02 0.845E+02 -.480E+02 0.657E-03 -.173E-02 -.583E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.041463 0.011975 0.035438
3.58065 1.22216 7.20237 -0.056861 -0.053139 0.028365
2.95774 0.87636 14.27857 -0.001701 0.000353 -0.027106
0.91763 3.88766 3.51309 -0.025196 -0.008071 0.093970
0.84938 3.73618 10.84339 -0.211509 0.287201 -0.638284
3.36384 3.62790 5.36278 0.018715 0.007235 0.075540
3.31949 3.42035 12.58489 -0.023376 0.005325 0.046945
1.19462 6.16473 8.95528 -0.035152 -0.149424 0.104298
3.63807 6.09720 7.19090 0.027436 0.019330 0.109395
3.07450 5.83497 14.37542 -0.131453 -0.022945 -0.225960
1.04515 8.74535 3.44062 0.021328 -0.006318 0.100889
0.79931 8.55019 10.86674 0.189239 -0.006374 -0.055335
3.44327 8.50887 5.35962 -0.006022 -0.041872 0.107233
3.30053 8.20758 12.61604 -0.002324 -0.023676 0.014777
6.02722 1.70194 9.06670 0.054512 -0.094004 -0.216444
8.41137 0.97806 7.22696 0.065507 0.004111 0.012436
7.90509 1.20267 14.46089 0.005318 0.016151 -0.006651
5.75312 3.60997 3.48643 0.012456 0.015700 0.093757
5.78579 4.15253 10.80634 -0.181233 0.883968 -0.322167
8.19149 3.40094 5.38287 0.024488 0.005386 0.093750
8.10349 3.45193 12.56332 -0.004709 0.007562 -0.018606
6.09912 6.62892 9.02959 -0.064050 -0.056074 0.127901
8.47371 5.90592 7.15372 -0.010871 0.033280 0.087380
7.93869 6.42194 15.31519 0.018562 -0.009274 -0.005984
5.82431 8.48726 3.46446 -0.002866 0.014623 0.094128
5.68854 9.02657 10.85883 0.334859 -0.646984 0.518105
8.28989 8.29991 5.31138 0.006724 -0.008418 0.134033
8.12737 8.35092 12.77739 0.010935 -0.031974 0.008782
9.39539 3.79947 15.24123 -0.021678 0.017741 0.006464
5.29040 2.13718 15.31309 -0.001152 0.014202 -0.002459
6.09966 4.71447 16.92522 0.183467 -0.069624 -0.018049
0.63546 0.18203 2.42785 -0.013169 -0.007517 -0.033582
0.73207 0.31376 10.27931 -0.129623 0.033720 -0.129531
2.87554 2.37976 6.29488 -0.006635 0.043792 -0.024254
2.98266 1.84268 12.95127 0.016417 -0.017713 0.024603
1.44258 2.65182 2.52740 0.007192 0.005108 -0.044168
1.45982 2.72874 9.72879 -0.025130 -0.073018 -0.039111
4.01271 4.80434 6.28263 0.007027 -0.111332 -0.061357
3.43456 4.31378 13.94697 0.000590 -0.034730 -0.021329
4.47080 3.04400 4.31939 0.059825 -0.023332 -0.055092
4.30768 3.68722 11.26732 -0.497248 -0.664036 1.337976
2.10813 4.27747 4.56105 -0.072066 0.018705 -0.059094
1.86447 3.95689 12.05529 0.002044 -0.003379 -0.003661
2.54297 0.71836 8.35384 0.043126 0.000449 -0.028861
1.46328 0.73238 14.91958 0.002420 0.002163 -0.006130
0.07447 1.44374 7.88135 -0.019306 0.030123 -0.045840
8.72716 2.26878 15.41529 -0.006658 0.007887 -0.000300
0.43282 5.10407 2.57692 0.003373 -0.001284 -0.021733
0.62879 5.16990 10.11027 -0.216156 0.100278 -0.314128
2.94232 7.26556 6.29074 -0.024028 0.084157 -0.069978
3.61159 6.70508 13.09835 0.003935 0.001165 -0.007871
1.55355 7.46494 2.50534 0.000915 -0.014012 -0.036097
1.34154 7.61766 9.66182 -0.022670 0.085023 0.078120
4.04763 9.70253 6.29233 0.017324 -0.064522 -0.046938
3.62559 9.19859 13.86760 -0.001539 0.016142 0.018472
4.58206 7.92083 4.35471 0.066225 0.006701 -0.047330
4.22387 8.51366 11.33720 0.432907 0.309484 -0.553791
2.21342 9.14452 4.50882 -0.071735 0.020105 -0.059805
1.75415 8.47712 12.18276 -0.012566 0.015246 -0.017711
2.63791 5.65983 8.40368 0.019292 0.019899 -0.053352
0.21787 6.29261 7.66720 0.007026 0.045034 -0.050222
9.09169 5.32491 15.86839 0.000238 -0.000990 -0.013317
5.37499 9.65934 2.45523 0.032471 -0.020071 -0.030802
5.54627 0.81586 10.35004 0.083544 -0.039958 0.233380
7.90330 1.93310 6.01566 -0.023232 0.065936 -0.033695
7.60279 1.96152 13.03279 -0.002527 -0.009332 0.007928
6.27660 2.34148 2.54339 -0.003033 -0.009559 -0.037413
6.35765 3.19769 9.61702 0.056367 -0.046266 0.196415
8.50401 4.36893 6.64983 -0.002535 -0.109496 -0.089268
8.90823 4.19986 13.73638 0.001298 0.010912 -0.006738
9.43985 3.24281 4.36181 0.097498 -0.017955 -0.078563
9.16057 3.21527 11.41894 1.098533 -0.290532 -1.724402
6.91752 3.98328 4.56456 -0.073628 0.020846 -0.056236
6.81756 4.26408 12.05897 0.004301 -0.002402 0.008776
7.33201 0.98390 8.43668 -0.098462 0.031442 0.060099
6.49660 0.97322 15.28494 -0.005654 -0.001134 -0.008900
4.89063 1.84584 7.92346 0.036064 0.016842 0.047815
3.83101 1.45629 15.54203 0.011740 -0.002359 0.005627
5.33828 4.79881 2.48351 0.016454 0.009938 -0.050623
5.66636 5.67604 10.26968 -0.182713 0.019913 -0.318513
7.98832 6.81285 5.89714 -0.018618 0.074356 -0.068846
8.00997 7.01454 13.75836 0.001897 0.013036 0.017391
6.31671 7.20436 2.52549 0.008312 -0.000799 -0.032486
6.25662 8.12866 9.63391 -0.012217 0.111246 -0.057777
8.60621 9.23844 6.60336 0.006214 -0.078770 -0.065073
8.60390 9.54175 13.91736 0.012840 0.031456 -0.007264
9.53717 8.16664 4.29089 0.095797 -0.004002 -0.076219
9.06503 8.10797 11.39279 -0.938148 0.211689 1.968025
7.01990 8.89665 4.49628 -0.082937 0.052942 -0.079471
6.69346 8.85761 12.17061 0.011893 0.010679 0.013561
7.50172 6.09504 8.43550 0.006023 -0.018527 -0.032425
6.55370 5.59155 15.59720 0.004554 0.026387 0.005068
5.00684 6.67406 7.83667 -0.035162 0.013441 -0.086051
3.89195 6.02876 15.75441 0.013993 0.336255 0.562915
5.48075 3.28856 16.42240 -0.015710 -0.058689 -0.029328
5.28989 2.71447 13.76650 -0.001472 -0.003252 0.021626
8.12942 7.64537 16.39392 -0.006841 0.005470 -0.003556
1.17979 3.57311 15.73514 0.001323 0.002479 0.003226
1.52569 6.33733 14.54942 0.007879 0.007614 -0.012286
7.40362 4.24072 17.83100 -0.014860 -0.032963 -0.008138
5.10800 5.54075 17.94942 -0.093726 0.058270 -0.108663
0.94317 1.12583 2.52410 -0.000644 -0.005304 0.006141
1.88421 2.93589 1.71068 0.007049 -0.012364 0.020389
0.87289 5.99837 2.57787 -0.000306 -0.008278 0.011629
1.98471 7.71363 1.67129 0.001299 -0.009755 0.035268
5.71013 0.85173 2.54231 0.001347 -0.014591 -0.011611
6.65283 2.60701 1.68821 0.002202 -0.006653 0.025916
5.71277 5.72099 2.54868 0.005640 -0.007023 0.009059
6.70632 7.45709 1.67235 0.008137 -0.012097 0.031793
5.97004 2.27785 13.20559 0.011285 0.019181 -0.000107
0.78510 0.17695 14.48583 -0.000558 0.002031 -0.004349
7.52056 8.39956 16.31668 0.023296 0.006115 0.013168
1.42531 2.62458 15.76068 0.015546 -0.006361 0.001157
1.02214 6.03134 15.33044 -0.028019 0.004415 -0.007525
8.09728 4.90621 17.96514 0.063450 0.003970 -0.003563
5.38292 5.43650 18.87181 0.060293 -0.034228 0.162307
3.61433 6.62760 16.47220 0.109187 -0.249427 -0.309915
-----------------------------------------------------------------------------------
total drift: -0.032460 -0.008380 0.027717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5945527476 eV
energy without entropy= -846.7458035769 energy(sigma->0) = -846.64496969
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.113
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 0.632 0.997 0.511 2.141
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 0.473 2.041
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 0.932 0.457 2.007
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 1.910
29 0.622 0.949 0.467 2.037
30 0.625 0.972 0.492 2.088
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 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 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 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 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 2.999 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.968 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.977 0.010 4.228
95 1.228 3.002 0.005 4.235
96 1.247 2.976 0.011 4.234
97 1.244 2.954 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 2.952 0.011 4.210
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.162
117 0.150 0.006 0.000 0.156
--------------------------------------------------
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): 1090.384
User time (sec): 883.526
System time (sec): 206.857
Elapsed time (sec): 1090.904
Maximum memory used (kb): 948420.
Average memory used (kb): N/A
Minor page faults: 335693
Major page faults: 0
Voluntary context switches: 26125