./iterations/neb0_image09_iter67_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 20:57:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 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- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
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 1.63 100 1.65 101 1.66 92 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.371 0.688 0.559- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.869 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 0.677- 29 1.68 24 1.68
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 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.574 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.96 10 1.63
95 0.562 0.337 0.701- 30 1.61 31 1.63
96 0.543 0.278 0.588- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.650 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.569 0.766- 116 0.98 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.862 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.831 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.98
117 0.371 0.680 0.703- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303612350 0.089962820 0.609468080
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340537060 0.351023780 0.537222270
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315538240 0.598768750 0.613518940
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338822930 0.842194950 0.538526710
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811363780 0.123301780 0.617206240
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831598720 0.354194600 0.536262620
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814748870 0.658785210 0.653664670
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834139300 0.856744960 0.545411090
0.964106760 0.389750830 0.650582280
0.543058160 0.219191070 0.653582240
0.626001490 0.483807100 0.722276170
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306193730 0.189081500 0.552892350
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352676810 0.442674090 0.595298470
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191319660 0.406098840 0.514571770
0.260968990 0.073721060 0.356579720
0.150305150 0.075232390 0.636839140
0.007642540 0.148162020 0.336411780
0.895726510 0.232591730 0.657943290
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.371171300 0.688218570 0.559240600
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372053680 0.944087980 0.591906490
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179992720 0.869497100 0.519980380
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933072660 0.546269230 0.677318380
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780328090 0.201052650 0.556236650
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914288200 0.430840580 0.586330650
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699666870 0.437564030 0.514739460
0.752439570 0.100971920 0.360115750
0.666861700 0.099682070 0.652413390
0.501895550 0.189427200 0.338209490
0.393379890 0.149143360 0.663401900
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822000580 0.719771480 0.587268200
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882946290 0.979079910 0.594020830
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686942300 0.908972550 0.519526130
0.769855280 0.625497020 0.360065400
0.672408130 0.573542910 0.665483090
0.513820880 0.684917630 0.334504850
0.399401650 0.618991550 0.673122930
0.562357190 0.337309680 0.700945220
0.543120140 0.278468070 0.587602880
0.833971480 0.784408860 0.699695370
0.121031090 0.366499780 0.671650020
0.156768070 0.650432370 0.621115160
0.759201330 0.435033250 0.760918640
0.523913570 0.569324900 0.766121970
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
0.612786860 0.233487840 0.563629750
0.080763670 0.018207920 0.618335280
0.771432480 0.861723930 0.696305780
0.146106290 0.269075160 0.672715200
0.105188810 0.618750860 0.654466310
0.830529600 0.503244590 0.766786360
0.552356490 0.557854660 0.805764250
0.371356820 0.680392970 0.702988460
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
0.30361235 0.08996282 0.60946808
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34053706 0.35102378 0.53722227
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31553824 0.59876875 0.61351894
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33882293 0.84219495 0.53852671
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81136378 0.12330178 0.61720624
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83159872 0.35419460 0.53626262
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81474887 0.65878521 0.65366467
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83413930 0.85674496 0.54541109
0.96410676 0.38975083 0.65058228
0.54305816 0.21919107 0.65358224
0.62600149 0.48380710 0.72227617
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30619373 0.18908150 0.55289235
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35267681 0.44267409 0.59529847
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19131966 0.40609884 0.51457177
0.26096899 0.07372106 0.35657972
0.15030515 0.07523239 0.63683914
0.00764254 0.14816202 0.33641178
0.89572651 0.23259173 0.65794329
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37117130 0.68821857 0.55924060
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37205368 0.94408798 0.59190649
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17999272 0.86949710 0.51998038
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93307266 0.54626923 0.67731838
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78032809 0.20105265 0.55623665
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91428820 0.43084058 0.58633065
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966687 0.43756403 0.51473946
0.75243957 0.10097192 0.36011575
0.66686170 0.09968207 0.65241339
0.50189555 0.18942720 0.33820949
0.39337989 0.14914336 0.66340190
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82200058 0.71977148 0.58726820
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88294629 0.97907991 0.59402083
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68694230 0.90897255 0.51952613
0.76985528 0.62549702 0.36006540
0.67240813 0.57354291 0.66548309
0.51382088 0.68491763 0.33450485
0.39940165 0.61899155 0.67312293
0.56235719 0.33730968 0.70094522
0.54312014 0.27846807 0.58760288
0.83397148 0.78440886 0.69969537
0.12103109 0.36649978 0.67165002
0.15676807 0.65043237 0.62111516
0.75920133 0.43503325 0.76091864
0.52391357 0.56932490 0.76612197
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
0.61278686 0.23348784 0.56362975
0.08076367 0.01820792 0.61833528
0.77143248 0.86172393 0.69630578
0.14610629 0.26907516 0.67271520
0.10518881 0.61875086 0.65446631
0.83052960 0.50324459 0.76678636
0.55235649 0.55785466 0.80576425
0.37135682 0.68039297 0.70298846
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95849589 0.87662651 14.27842315
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31830208 3.42048804 12.58587143
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07470558 5.83459431 14.37332540
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30159905 8.20661710 12.61643143
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90618831 1.20149200 14.45971028
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10336404 3.45138552 12.56338906
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93917371 6.41941390 15.31384672
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12812026 8.34839705 12.77771648
9.39456478 3.79785681 15.24163347
5.29173249 2.13586793 15.31191557
6.09995884 4.71437120 16.92125498
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98364969 1.84247064 12.95298505
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43659569 4.31355799 13.94646206
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86427999 3.95715705 12.05522276
2.54296535 0.71836160 8.35383557
1.46462148 0.73308848 14.91966358
0.07447136 1.44373813 7.88134753
8.72824575 2.26644825 15.41408486
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61681192 6.70622198 13.10170982
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62541012 9.19949539 13.86699584
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75390666 8.47265798 12.18193395
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09215858 5.32302218 15.86799826
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60376661 1.95912136 13.03133424
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90911679 4.19824848 13.73636684
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81777787 4.26376393 12.05915135
7.33201195 0.98390270 8.43667655
6.49811380 0.97133399 15.28453213
4.89063085 1.84583925 7.92346370
3.83321953 1.45330063 15.54196742
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00983669 7.01368363 13.75833146
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60371119 9.54046795 13.91652992
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69378559 8.85731940 12.17129193
7.50171620 6.09504312 8.43549697
6.55215999 5.58878565 15.59072488
5.00683508 6.67405656 7.83667258
3.89189749 6.03165174 15.76970860
5.47978841 3.28685346 16.42152031
5.29233644 2.71348198 13.76617224
8.12648497 7.64353094 16.39223923
1.17936567 3.57129114 15.73520174
1.52759824 6.33802115 14.55128721
7.39790070 4.23910320 17.82655840
5.10518148 5.54768401 17.94846035
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
5.97119126 2.27518023 13.20453742
0.78698704 0.17742380 14.48616107
7.51708494 8.39691373 16.31282900
1.42370644 2.62195446 15.76015644
1.02499343 6.02930638 15.33262728
8.09294619 4.90377632 17.96402547
5.38233839 5.43591432 18.87718700
3.61861969 6.62996683 16.46938868
--------------------------------------------------------------------------------------------------------
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 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236458E+04 (-0.2386314E+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 = 46151.47944693
-Hartree energ DENC = -76257.13621990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91678251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01332021
eigenvalues EBANDS = -1930.87518178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.45806437 eV
energy without entropy = 4236.44474417 energy(sigma->0) = 4236.45362430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664250E+04 (-0.4564197E+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 = 46151.47944693
-Hartree energ DENC = -76257.13621990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91678251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01074013
eigenvalues EBANDS = -6595.12218746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.79152139 eV
energy without entropy = -427.80226152 energy(sigma->0) = -427.79510143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151472E+03 (-0.5129790E+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 = 46151.47944693
-Hartree energ DENC = -76257.13621990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91678251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19094229
eigenvalues EBANDS = -7110.44959108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93872284 eV
energy without entropy = -943.12966513 energy(sigma->0) = -943.00237027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229531E+02 (-0.1225024E+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 = 46151.47944693
-Hartree energ DENC = -76257.13621990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91678251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19484003
eigenvalues EBANDS = -7122.74880269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23403672 eV
energy without entropy = -955.42887674 energy(sigma->0) = -955.29898339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4038536E+00 (-0.4033104E+00)
number of electron 560.0000411 magnetization
augmentation part 51.8792572 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -76257.13621990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91678251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19468028
eigenvalues EBANDS = -7123.15249659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63789036 eV
energy without entropy = -955.83257064 energy(sigma->0) = -955.70278379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080032E+03 (-0.4714679E+02)
number of electron 560.0000345 magnetization
augmentation part 42.2395682 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 = 46151.47944693
-Hartree energ DENC = -77581.04057448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77093785
PAW double counting = 45904.29993497 -45507.66354761
entropy T*S EENTRO = 0.06541439
eigenvalues EBANDS = -5751.26350935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63472631 eV
energy without entropy = -847.70014070 energy(sigma->0) = -847.65653111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5522265E+00 (-0.1466896E+01)
number of electron 560.0000343 magnetization
augmentation part 41.5575355 magnetization
Broyden mixing:
rms(total) = 0.14747E+01 rms(broyden)= 0.14745E+01
rms(prec ) = 0.15050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
1.2830 1.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -77800.29395782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91736505
PAW double counting = 65531.22402559 -65134.26637908
entropy T*S EENTRO = 0.10791338
eigenvalues EBANDS = -5542.96808487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08249983 eV
energy without entropy = -847.19041321 energy(sigma->0) = -847.11847096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3446685E+00 (-0.1696095E+00)
number of electron 560.0000346 magnetization
augmentation part 41.7724166 magnetization
Broyden mixing:
rms(total) = 0.60784E+00 rms(broyden)= 0.60776E+00
rms(prec ) = 0.62648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
1.0711 1.0711 2.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -77915.33010866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94779889
PAW double counting = 75807.98894072 -75411.06459212
entropy T*S EENTRO = 0.05169953
eigenvalues EBANDS = -5431.52818761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73783132 eV
energy without entropy = -846.78953085 energy(sigma->0) = -846.75506450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.8869293E-01 (-0.6836773E-01)
number of electron 560.0000346 magnetization
augmentation part 41.7024614 magnetization
Broyden mixing:
rms(total) = 0.15075E+00 rms(broyden)= 0.15044E+00
rms(prec ) = 0.16634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.4561 1.1246 1.1246 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78035.66334619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21557447
PAW double counting = 83016.58334230 -82620.21648646
entropy T*S EENTRO = 0.07489223
eigenvalues EBANDS = -5315.83973266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64913839 eV
energy without entropy = -846.72403062 energy(sigma->0) = -846.67410247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.7784937E-02 (-0.1798708E-01)
number of electron 560.0000346 magnetization
augmentation part 41.6712157 magnetization
Broyden mixing:
rms(total) = 0.13946E+00 rms(broyden)= 0.13880E+00
rms(prec ) = 0.15881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.4890 1.2817 1.0556 0.8696 0.4901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78060.56885948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06453285
PAW double counting = 83195.77993079 -82799.41958455
entropy T*S EENTRO = 0.09629840
eigenvalues EBANDS = -5291.79028937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64135345 eV
energy without entropy = -846.73765185 energy(sigma->0) = -846.67345292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.4156703E-01 (-0.5914161E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6638428 magnetization
Broyden mixing:
rms(total) = 0.84152E-01 rms(broyden)= 0.83664E-01
rms(prec ) = 0.95300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.5242 1.3376 1.0609 0.9368 0.9368 0.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78072.74991795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27870197
PAW double counting = 83095.97039365 -82699.57354843
entropy T*S EENTRO = 0.13178873
eigenvalues EBANDS = -5279.85382231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59978642 eV
energy without entropy = -846.73157515 energy(sigma->0) = -846.64371600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.7445458E-02 (-0.7539931E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6700454 magnetization
Broyden mixing:
rms(total) = 0.60657E-01 rms(broyden)= 0.60499E-01
rms(prec ) = 0.71005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
2.5561 1.4668 1.1088 1.1088 1.0647 0.4526 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78085.21252842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40512337
PAW double counting = 82943.32278778 -82546.87159131
entropy T*S EENTRO = 0.13626518
eigenvalues EBANDS = -5267.56901548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59234096 eV
energy without entropy = -846.72860614 energy(sigma->0) = -846.63776269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7746636E-02 (-0.2262978E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6692049 magnetization
Broyden mixing:
rms(total) = 0.33153E-01 rms(broyden)= 0.33041E-01
rms(prec ) = 0.44264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
2.5544 1.4913 1.2517 1.2517 1.0730 0.6963 0.4822 0.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78097.85837005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53834593
PAW double counting = 82766.61663090 -82370.12003845
entropy T*S EENTRO = 0.14140088
eigenvalues EBANDS = -5255.09918144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58459432 eV
energy without entropy = -846.72599520 energy(sigma->0) = -846.63172795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.6253649E-04 (-0.1903738E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6671992 magnetization
Broyden mixing:
rms(total) = 0.40666E-01 rms(broyden)= 0.40455E-01
rms(prec ) = 0.55854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
2.5408 2.5408 1.0475 1.0475 0.9659 0.9659 0.4942 0.4942 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78108.34072459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60684097
PAW double counting = 82680.02875242 -82283.50972172
entropy T*S EENTRO = 0.14435826
eigenvalues EBANDS = -5244.71065505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58453179 eV
energy without entropy = -846.72889005 energy(sigma->0) = -846.63265121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.1931302E-02 (-0.6447717E-02)
number of electron 560.0000344 magnetization
augmentation part 41.6667683 magnetization
Broyden mixing:
rms(total) = 0.66007E-01 rms(broyden)= 0.65444E-01
rms(prec ) = 0.86518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.5515 2.4220 1.1513 1.1513 1.0376 1.0376 0.6939 0.4597 0.4597 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78120.43977779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70160921
PAW double counting = 82463.26822647 -82066.70406729
entropy T*S EENTRO = 0.14820114
eigenvalues EBANDS = -5232.75727275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58646309 eV
energy without entropy = -846.73466423 energy(sigma->0) = -846.63586347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.5820422E-02 (-0.1063272E-02)
number of electron 560.0000344 magnetization
augmentation part 41.6650293 magnetization
Broyden mixing:
rms(total) = 0.31732E-01 rms(broyden)= 0.31661E-01
rms(prec ) = 0.42051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.5691 2.3646 1.3286 1.3286 1.0400 1.0400 0.6381 0.6381 0.4366 0.4366
0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78125.73752216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72794721
PAW double counting = 82483.38849913 -82086.82156091
entropy T*S EENTRO = 0.14790524
eigenvalues EBANDS = -5227.48252911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58064267 eV
energy without entropy = -846.72854791 energy(sigma->0) = -846.62994442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.5248890E-03 (-0.6875214E-03)
number of electron 560.0000345 magnetization
augmentation part 41.6650026 magnetization
Broyden mixing:
rms(total) = 0.12673E-01 rms(broyden)= 0.12363E-01
rms(prec ) = 0.18561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.6849 2.4625 1.3332 1.3332 1.0606 1.0606 0.9215 0.9215 0.4739 0.4739
0.4480 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78132.85885702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74975710
PAW double counting = 82487.40455888 -82090.82968409
entropy T*S EENTRO = 0.14795182
eigenvalues EBANDS = -5220.39151218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58116756 eV
energy without entropy = -846.72911938 energy(sigma->0) = -846.63048483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2584242E-02 (-0.2441114E-03)
number of electron 560.0000345 magnetization
augmentation part 41.6670953 magnetization
Broyden mixing:
rms(total) = 0.10883E-01 rms(broyden)= 0.10813E-01
rms(prec ) = 0.14671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
3.1039 2.5483 1.3917 1.3917 1.1994 1.1994 0.8733 0.7848 0.7848 0.5020
0.4722 0.4722 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78142.85822087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77462416
PAW double counting = 82471.52462895 -82074.93520947
entropy T*S EENTRO = 0.14990712
eigenvalues EBANDS = -5210.43609961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58375180 eV
energy without entropy = -846.73365892 energy(sigma->0) = -846.63372084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2694642E-02 (-0.1734279E-03)
number of electron 560.0000345 magnetization
augmentation part 41.6669524 magnetization
Broyden mixing:
rms(total) = 0.81984E-02 rms(broyden)= 0.81785E-02
rms(prec ) = 0.10827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
3.5374 2.5803 1.4934 1.4934 1.3668 1.1140 0.8714 0.8714 0.8141 0.7084
0.4797 0.4797 0.4694 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78149.81082424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79996282
PAW double counting = 82459.55688726 -82062.96263556
entropy T*S EENTRO = 0.15041064
eigenvalues EBANDS = -5203.51686528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58644644 eV
energy without entropy = -846.73685708 energy(sigma->0) = -846.63658332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2648559E-02 (-0.8552124E-04)
number of electron 560.0000345 magnetization
augmentation part 41.6662554 magnetization
Broyden mixing:
rms(total) = 0.70285E-02 rms(broyden)= 0.70184E-02
rms(prec ) = 0.92831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
3.9043 2.5914 1.9763 1.3286 1.3286 0.9348 0.9348 1.0469 0.9126 0.7345
0.7345 0.4743 0.4743 0.4667 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78154.94520007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81534413
PAW double counting = 82472.73612927 -82076.14263896
entropy T*S EENTRO = 0.15048679
eigenvalues EBANDS = -5198.39983407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58909500 eV
energy without entropy = -846.73958179 energy(sigma->0) = -846.63925726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1877855E-02 (-0.4597425E-04)
number of electron 560.0000345 magnetization
augmentation part 41.6657766 magnetization
Broyden mixing:
rms(total) = 0.40179E-02 rms(broyden)= 0.39772E-02
rms(prec ) = 0.50863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
4.5261 2.6281 2.3407 1.3755 1.3755 0.8824 0.8824 1.0185 1.0185 0.9058
0.9058 0.4733 0.4733 0.5450 0.4665 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78158.14421734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82187342
PAW double counting = 82500.10341304 -82103.51406575
entropy T*S EENTRO = 0.15070603
eigenvalues EBANDS = -5195.20530017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59097285 eV
energy without entropy = -846.74167889 energy(sigma->0) = -846.64120820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1452583E-02 (-0.2762011E-04)
number of electron 560.0000345 magnetization
augmentation part 41.6652346 magnetization
Broyden mixing:
rms(total) = 0.44259E-02 rms(broyden)= 0.44111E-02
rms(prec ) = 0.56346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
5.1943 2.6306 2.1855 1.4147 1.4147 1.0915 1.0721 1.0721 0.9018 0.9018
0.7828 0.7828 0.4750 0.4750 0.4658 0.5312 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78160.58207072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82764806
PAW double counting = 82514.04595874 -82117.45965177
entropy T*S EENTRO = 0.15089759
eigenvalues EBANDS = -5192.77182526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59242544 eV
energy without entropy = -846.74332303 energy(sigma->0) = -846.64272463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.7152932E-03 (-0.1134943E-04)
number of electron 560.0000345 magnetization
augmentation part 41.6652305 magnetization
Broyden mixing:
rms(total) = 0.18869E-02 rms(broyden)= 0.18565E-02
rms(prec ) = 0.24005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
6.0103 2.6530 2.1008 2.1008 1.2140 1.2140 1.0896 1.0896 0.8964 0.8964
0.8917 0.8917 0.7448 0.4760 0.4760 0.4719 0.5160 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78161.73656011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82899680
PAW double counting = 82512.58207304 -82115.99608365
entropy T*S EENTRO = 0.15100695
eigenvalues EBANDS = -5191.61919168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59314073 eV
energy without entropy = -846.74414768 energy(sigma->0) = -846.64347638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.5411644E-03 (-0.5585789E-05)
number of electron 560.0000345 magnetization
augmentation part 41.6651799 magnetization
Broyden mixing:
rms(total) = 0.12653E-02 rms(broyden)= 0.12600E-02
rms(prec ) = 0.15526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
6.6617 2.7869 2.5206 1.6791 1.6791 1.1463 1.1463 1.1104 1.1104 0.8662
0.8662 0.8871 0.7582 0.7582 0.4762 0.4762 0.4764 0.5026 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78162.35513477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82762868
PAW double counting = 82515.65537110 -82119.07011890
entropy T*S EENTRO = 0.15074648
eigenvalues EBANDS = -5190.99879241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59368190 eV
energy without entropy = -846.74442838 energy(sigma->0) = -846.64393072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2873724E-03 (-0.2583459E-05)
number of electron 560.0000345 magnetization
augmentation part 41.6653822 magnetization
Broyden mixing:
rms(total) = 0.10619E-02 rms(broyden)= 0.10539E-02
rms(prec ) = 0.13551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
7.1365 3.0458 2.5396 1.9606 1.4028 1.4028 1.1149 1.1149 1.1438 0.8728
0.8728 0.9332 0.9332 0.7809 0.7809 0.4762 0.4762 0.4747 0.5073 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78162.67624429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82596510
PAW double counting = 82517.81081059 -82121.22577574
entropy T*S EENTRO = 0.15066372
eigenvalues EBANDS = -5190.67600656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59396927 eV
energy without entropy = -846.74463298 energy(sigma->0) = -846.64419051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1426173E-03 (-0.1281115E-05)
number of electron 560.0000345 magnetization
augmentation part 41.6653154 magnetization
Broyden mixing:
rms(total) = 0.39991E-03 rms(broyden)= 0.39505E-03
rms(prec ) = 0.51129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
7.5348 3.2293 2.5233 2.1217 1.4972 1.4972 1.1949 1.1949 0.8744 0.8744
0.9915 0.9915 0.9239 0.9239 0.7923 0.7923 0.4762 0.4762 0.4745 0.5072
0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78162.82685651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82672033
PAW double counting = 82516.55625404 -82119.97160757
entropy T*S EENTRO = 0.15068742
eigenvalues EBANDS = -5190.52592751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59411189 eV
energy without entropy = -846.74479930 energy(sigma->0) = -846.64434103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6024341E-04 (-0.5423279E-06)
number of electron 560.0000345 magnetization
augmentation part 41.6652856 magnetization
Broyden mixing:
rms(total) = 0.27529E-03 rms(broyden)= 0.27431E-03
rms(prec ) = 0.34054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
7.6038 3.6880 2.5415 2.1607 2.1607 1.2177 1.2177 1.1516 1.1516 1.0368
1.0368 0.8676 0.8676 0.8676 0.8676 0.7844 0.7844 0.4762 0.4762 0.4745
0.5073 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78162.85765886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82680682
PAW double counting = 82515.65166562 -82119.06693010
entropy T*S EENTRO = 0.15063479
eigenvalues EBANDS = -5190.49530832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59417213 eV
energy without entropy = -846.74480692 energy(sigma->0) = -846.64438373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.3278922E-04 (-0.3122592E-06)
number of electron 560.0000345 magnetization
augmentation part 41.6652917 magnetization
Broyden mixing:
rms(total) = 0.23266E-03 rms(broyden)= 0.23224E-03
rms(prec ) = 0.27090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
7.9255 4.1132 2.5565 2.5565 1.9721 1.4088 1.4088 1.1600 1.1600 0.8728
0.8728 1.0593 1.0593 0.9280 0.9280 0.7786 0.7786 0.7600 0.4762 0.4762
0.4744 0.5079 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78162.85081136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82671947
PAW double counting = 82515.18387078 -82118.59896485
entropy T*S EENTRO = 0.15059593
eigenvalues EBANDS = -5190.50223281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59420492 eV
energy without entropy = -846.74480085 energy(sigma->0) = -846.64440356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1037824E-04 (-0.1691483E-06)
number of electron 560.0000345 magnetization
augmentation part 41.6653242 magnetization
Broyden mixing:
rms(total) = 0.14607E-03 rms(broyden)= 0.14536E-03
rms(prec ) = 0.16313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
7.9244 4.1962 2.6266 2.5506 2.0390 1.5564 1.5564 1.1788 1.1788 0.8667
0.8667 0.9783 0.9783 1.0477 1.0477 0.7909 0.7909 0.7164 0.7164 0.2159
0.4762 0.4762 0.4744 0.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78162.84236744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82655293
PAW double counting = 82514.65360967 -82118.06850636
entropy T*S EENTRO = 0.15054871
eigenvalues EBANDS = -5190.51067074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59421530 eV
energy without entropy = -846.74476401 energy(sigma->0) = -846.64439820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2416848E-05 (-0.8228719E-07)
number of electron 560.0000345 magnetization
augmentation part 41.6653242 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.47944693
-Hartree energ DENC = -78162.83813835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82662805
PAW double counting = 82514.65794910 -82118.07283707
entropy T*S EENTRO = 0.15052923
eigenvalues EBANDS = -5190.51496659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59421771 eV
energy without entropy = -846.74474694 energy(sigma->0) = -846.64439412
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.0917 2 -90.1102 3 -90.1418 4 -89.9231 5 -89.9645
6 -90.1070 7 -90.2696 8 -90.0482 9 -90.0657 10 -89.6273
11 -89.9226 12 -90.2144 13 -90.1047 14 -90.0139 15 -90.2148
16 -90.0716 17 -90.9471 18 -89.9269 19 -90.1823 20 -90.0765
21 -90.2481 22 -90.0102 23 -89.9999 24 -90.5380 25 -89.9278
26 -90.3286 27 -90.0879 28 -91.0690 29 -90.6465 30 -90.3987
31 -90.1236 32 -75.4774 33 -76.0778 34 -75.9861 35 -76.0218
36 -76.4715 37 -75.9459 38 -75.9810 39 -75.6560 40 -75.9889
41 -76.1261 42 -76.0101 43 -75.7443 44 -75.9711 45 -76.2448
46 -75.9466 47 -76.4829 48 -75.4602 49 -75.9360 50 -75.9408
51 -75.8478 52 -76.4582 53 -76.0661 54 -75.9977 55 -76.1128
56 -75.9964 57 -76.0896 58 -76.0063 59 -76.1551 60 -75.9419
61 -75.9141 62 -76.3385 63 -75.4662 64 -76.2519 65 -75.9489
66 -76.6943 67 -76.5046 68 -76.1973 69 -75.9512 70 -76.3870
71 -76.0097 72 -76.1868 73 -76.0030 74 -76.3343 75 -76.0110
76 -76.4924 77 -76.0608 78 -76.1923 79 -75.4642 80 -75.8736
81 -75.9311 82 -76.3800 83 -76.5095 84 -75.9847 85 -75.9799
86 -76.7080 87 -76.0198 88 -76.3182 89 -76.0157 90 -76.2296
91 -75.9488 92 -76.0165 93 -75.9602 94 -75.7372 95 -76.2442
96 -76.1976 97 -76.1482 98 -76.1384 99 -75.7429 100 -75.8128
101 -75.9245 102 -38.9571 103 -40.7023 104 -38.9703 105 -40.6811
106 -38.9394 107 -40.7298 108 -38.9578 109 -40.7358 110 -40.1895
111 -40.2252 112 -40.4094 113 -39.9973 114 -39.7604 115 -40.1374
116 -40.2034 117 -40.1200
E-fermi : -2.3076 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1903 2.00000
2 -21.6813 2.00000
3 -21.6170 2.00000
4 -21.5232 2.00000
5 -21.4947 2.00000
6 -21.3741 2.00000
7 -21.3706 2.00000
8 -21.3483 2.00000
9 -21.3175 2.00000
10 -21.2780 2.00000
11 -21.2685 2.00000
12 -21.2514 2.00000
13 -21.1727 2.00000
14 -21.1112 2.00000
15 -21.0054 2.00000
16 -20.9635 2.00000
17 -20.9191 2.00000
18 -20.9031 2.00000
19 -20.8122 2.00000
20 -20.7926 2.00000
21 -20.7713 2.00000
22 -20.7650 2.00000
23 -20.7509 2.00000
24 -20.6867 2.00000
25 -20.5775 2.00000
26 -20.5110 2.00000
27 -20.4431 2.00000
28 -20.4019 2.00000
29 -20.3380 2.00000
30 -20.3214 2.00000
31 -20.3110 2.00000
32 -20.2770 2.00000
33 -20.2372 2.00000
34 -20.1758 2.00000
35 -20.1390 2.00000
36 -20.1187 2.00000
37 -20.0939 2.00000
38 -20.0701 2.00000
39 -20.0550 2.00000
40 -20.0218 2.00000
41 -20.0008 2.00000
42 -19.9351 2.00000
43 -19.9208 2.00000
44 -19.9148 2.00000
45 -19.8732 2.00000
46 -19.8457 2.00000
47 -19.8255 2.00000
48 -19.8071 2.00000
49 -19.7956 2.00000
50 -19.7405 2.00000
51 -19.7308 2.00000
52 -19.7197 2.00000
53 -19.7029 2.00000
54 -19.6870 2.00000
55 -19.6685 2.00000
56 -19.6652 2.00000
57 -19.6589 2.00000
58 -19.6512 2.00000
59 -19.6385 2.00000
60 -19.6377 2.00000
61 -19.6275 2.00000
62 -19.6202 2.00000
63 -19.6164 2.00000
64 -19.5974 2.00000
65 -19.5833 2.00000
66 -19.5708 2.00000
67 -19.5608 2.00000
68 -19.5507 2.00000
69 -19.5481 2.00000
70 -19.4197 2.00000
71 -11.5276 2.00000
72 -11.0946 2.00000
73 -11.0089 2.00000
74 -10.7635 2.00000
75 -10.7472 2.00000
76 -10.7121 2.00000
77 -10.6934 2.00000
78 -10.6530 2.00000
79 -10.6229 2.00000
80 -10.4816 2.00000
81 -10.3280 2.00000
82 -9.9684 2.00000
83 -9.9533 2.00000
84 -9.8849 2.00000
85 -9.7756 2.00000
86 -9.7603 2.00000
87 -9.7425 2.00000
88 -9.6835 2.00000
89 -9.6704 2.00000
90 -9.5786 2.00000
91 -9.5587 2.00000
92 -9.2318 2.00000
93 -8.9993 2.00000
94 -8.9009 2.00000
95 -8.8614 2.00000
96 -8.7977 2.00000
97 -8.7404 2.00000
98 -8.7197 2.00000
99 -8.6165 2.00000
100 -8.5675 2.00000
101 -8.5357 2.00000
102 -8.4987 2.00000
103 -8.4072 2.00000
104 -8.3460 2.00000
105 -8.2929 2.00000
106 -8.2280 2.00000
107 -8.1419 2.00000
108 -8.1167 2.00000
109 -8.0303 2.00000
110 -8.0199 2.00000
111 -8.0099 2.00000
112 -7.9894 2.00000
113 -7.8983 2.00000
114 -7.8811 2.00000
115 -7.8711 2.00000
116 -7.8292 2.00000
117 -7.8167 2.00000
118 -7.8007 2.00000
119 -7.7435 2.00000
120 -7.7160 2.00000
121 -7.6911 2.00000
122 -7.6442 2.00000
123 -7.6422 2.00000
124 -7.6033 2.00000
125 -7.5524 2.00000
126 -7.5292 2.00000
127 -7.5087 2.00000
128 -7.4764 2.00000
129 -7.4552 2.00000
130 -7.4268 2.00000
131 -7.3994 2.00000
132 -7.3942 2.00000
133 -7.3406 2.00000
134 -7.3305 2.00000
135 -7.3301 2.00000
136 -7.2389 2.00000
137 -7.1889 2.00000
138 -7.1692 2.00000
139 -6.9565 2.00000
140 -6.8621 2.00000
141 -6.7150 2.00000
142 -6.3453 2.00000
143 -6.0589 2.00000
144 -5.8094 2.00000
145 -5.7410 2.00000
146 -5.6633 2.00000
147 -5.6579 2.00000
148 -5.5822 2.00000
149 -5.4936 2.00000
150 -5.4629 2.00000
151 -5.4178 2.00000
152 -5.4029 2.00000
153 -5.3814 2.00000
154 -5.3474 2.00000
155 -5.3317 2.00000
156 -5.2843 2.00000
157 -5.2693 2.00000
158 -5.2670 2.00000
159 -5.2412 2.00000
160 -5.2119 2.00000
161 -5.1873 2.00000
162 -5.1507 2.00000
163 -5.1348 2.00000
164 -5.1227 2.00000
165 -5.1060 2.00000
166 -5.0822 2.00000
167 -5.0269 2.00000
168 -4.9919 2.00000
169 -4.9573 2.00000
170 -4.9282 2.00000
171 -4.9038 2.00000
172 -4.8839 2.00000
173 -4.8712 2.00000
174 -4.8310 2.00000
175 -4.8226 2.00000
176 -4.8060 2.00000
177 -4.7793 2.00000
178 -4.7541 2.00000
179 -4.7064 2.00000
180 -4.6963 2.00000
181 -4.6660 2.00000
182 -4.6411 2.00000
183 -4.6342 2.00000
184 -4.6150 2.00000
185 -4.5796 2.00000
186 -4.5589 2.00000
187 -4.5420 2.00000
188 -4.5344 2.00000
189 -4.5326 2.00000
190 -4.5122 2.00000
191 -4.4904 2.00000
192 -4.4410 2.00000
193 -4.4286 2.00000
194 -4.4096 2.00000
195 -4.3964 2.00000
196 -4.3912 2.00000
197 -4.3432 2.00000
198 -4.3332 2.00000
199 -4.3248 2.00000
200 -4.2719 2.00000
201 -4.2438 2.00000
202 -4.2037 2.00000
203 -4.1785 2.00000
204 -4.1556 2.00000
205 -4.1416 2.00000
206 -4.1244 2.00000
207 -4.1096 2.00000
208 -4.0769 2.00000
209 -4.0602 2.00000
210 -4.0403 2.00000
211 -4.0312 2.00000
212 -4.0163 2.00000
213 -3.9728 2.00000
214 -3.9027 2.00000
215 -3.8809 2.00000
216 -3.8624 2.00000
217 -3.8353 2.00000
218 -3.8067 2.00000
219 -3.7786 2.00000
220 -3.7692 2.00000
221 -3.7591 2.00000
222 -3.7288 2.00000
223 -3.7057 2.00000
224 -3.6833 2.00000
225 -3.6566 2.00000
226 -3.6230 2.00000
227 -3.6100 2.00000
228 -3.5896 2.00000
229 -3.5859 2.00000
230 -3.5700 2.00000
231 -3.5584 2.00000
232 -3.5487 2.00000
233 -3.5360 2.00000
234 -3.4799 2.00000
235 -3.4736 2.00000
236 -3.4215 2.00000
237 -3.4114 2.00000
238 -3.4005 2.00000
239 -3.3749 2.00000
240 -3.3650 2.00000
241 -3.3568 2.00000
242 -3.3135 2.00000
243 -3.2954 2.00000
244 -3.2729 2.00000
245 -3.2451 2.00000
246 -3.2113 2.00000
247 -3.1890 2.00000
248 -3.1649 2.00000
249 -3.1544 2.00000
250 -3.1476 2.00000
251 -3.1211 2.00000
252 -3.1010 2.00000
253 -3.0798 2.00000
254 -3.0466 2.00000
255 -3.0169 2.00001
256 -3.0016 2.00001
257 -2.9945 2.00001
258 -2.9624 2.00004
259 -2.9592 2.00004
260 -2.9417 2.00007
261 -2.9296 2.00010
262 -2.9014 2.00022
263 -2.8818 2.00038
264 -2.8569 2.00072
265 -2.8489 2.00088
266 -2.8037 2.00252
267 -2.7529 2.00719
268 -2.7343 2.01014
269 -2.6929 2.02012
270 -2.6641 2.03021
271 -2.6570 2.03309
272 -2.6051 2.05638
273 -2.5539 2.07090
274 -2.5474 2.07071
275 -2.5055 2.04799
276 -2.4902 2.02718
277 -2.4586 1.95525
278 -2.4329 1.86315
279 -2.4067 1.73567
280 -2.3976 1.68282
281 2.6993 -0.00000
282 3.1083 0.00000
283 3.6538 0.00000
284 4.0504 0.00000
285 4.3638 0.00000
286 4.3825 0.00000
287 4.4672 0.00000
288 4.5810 0.00000
289 4.6637 0.00000
290 4.8623 0.00000
291 4.9953 0.00000
292 5.0756 0.00000
293 5.1024 0.00000
294 5.2587 0.00000
295 5.2964 0.00000
296 5.3500 0.00000
297 5.3971 0.00000
298 5.4544 0.00000
299 5.5112 0.00000
300 5.5594 0.00000
301 5.5780 0.00000
302 5.7406 0.00000
303 5.7870 0.00000
304 5.8264 0.00000
305 5.8875 0.00000
306 5.9608 0.00000
307 6.0292 0.00000
308 6.1294 0.00000
309 6.1516 0.00000
310 6.2370 0.00000
311 6.2424 0.00000
312 6.2776 0.00000
313 6.3329 0.00000
314 6.3789 0.00000
315 6.4283 0.00000
316 6.4391 0.00000
317 6.4753 0.00000
318 6.5009 0.00000
319 6.5504 0.00000
320 6.5713 0.00000
321 6.6174 0.00000
322 6.6270 0.00000
323 6.6411 0.00000
324 6.7096 0.00000
325 6.7301 0.00000
326 6.7841 0.00000
327 6.7953 0.00000
328 6.8219 0.00000
329 6.8576 0.00000
330 6.8967 0.00000
331 6.9250 0.00000
332 6.9454 0.00000
333 6.9577 0.00000
334 7.0072 0.00000
335 7.0224 0.00000
336 7.0737 0.00000
337 7.1043 0.00000
338 7.1222 0.00000
339 7.1317 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1709 2.00000
2 -21.7152 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57545.91600 57686.77188-69081.39750 30.15256 287.59128 -220.66311
Hartree 67678.97219 67417.08756-56933.21508 36.77551 280.19600 -105.44962
E(xc) -2611.26952 -2609.19139 -2610.95630 0.89632 -0.07777 -0.50633
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n-local -802.10744 -794.30645 -778.18917 -8.72605 -1.24473 -2.09005
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Kinetic 10563.41028 10459.78130 10427.45480 -10.14081 2.75282 40.93727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.4094607 -24.9008345 -41.4394089 6.5293185 0.3610859 0.8843587
in kB -11.0985352 -17.9346178 -29.8463877 4.7026870 0.2600691 0.6369520
external PRESSURE = -19.6265135 kB Pullay stress = 0.0000000 kB
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 0.222E+03 -.892E+03 -.292E+02 -.246E+03 0.906E+03 0.634E+01 0.240E+02 -.148E+02 0.290E-04 0.928E-04 0.152E-04
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0.484E+02 0.639E+02 -.180E+03 -.623E+02 -.772E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.345E-03 0.107E-03 0.129E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.741E-03 0.268E-03 0.369E-03
0.276E+02 0.170E+02 -.389E+03 -.378E+02 -.104E+02 0.401E+03 0.102E+02 -.661E+01 -.122E+02 -.119E-03 0.635E-04 0.887E-03
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0.883E+02 -.114E+03 -.652E+03 -.108E+03 0.114E+03 0.632E+03 0.195E+02 -.348E+00 0.194E+02 -.404E-03 0.201E-03 -.178E-03
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0.720E+02 -.145E+03 -.680E+03 -.838E+02 0.167E+03 0.653E+03 0.119E+02 -.220E+02 0.268E+02 0.439E-03 -.524E-03 0.577E-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 0.279E-04 0.394E-04 -.953E-04
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-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.115E-03 -.124E-03 0.362E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.530E-04 0.368E-04 -.317E-04
-.276E+02 0.398E+02 -.284E+02 0.328E+02 -.431E+02 0.237E+02 -.527E+01 0.336E+01 0.464E+01 -.575E-04 0.451E-04 0.135E-03
0.452E+02 0.542E+02 -.941E+02 -.510E+02 -.588E+02 0.907E+02 0.576E+01 0.463E+01 0.342E+01 0.376E-05 0.269E-04 0.661E-04
0.497E+02 -.741E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.446E+00 0.185E-05 -.380E-04 -.650E-04
-.258E+02 0.745E+02 -.160E+03 0.280E+02 -.823E+02 0.160E+03 -.220E+01 0.780E+01 -.322E+00 0.517E-05 0.469E-04 0.318E-04
0.228E+02 -.655E+01 -.193E+03 -.271E+02 0.415E+01 0.200E+03 0.430E+01 0.241E+01 -.637E+01 0.186E-03 0.259E-04 -.160E-03
-.758E+02 -.538E+02 -.162E+03 0.820E+02 0.593E+02 0.164E+03 -.609E+01 -.549E+01 -.127E+01 0.615E-04 -.283E-04 -.113E-03
-.665E+01 -.455E+01 -.195E+03 0.874E+01 0.376E+01 0.203E+03 -.212E+01 0.791E+00 -.784E+01 -.287E-04 -.536E-04 -.178E-03
0.358E+02 -.766E+02 -.204E+03 -.382E+02 0.821E+02 0.211E+03 0.224E+01 -.529E+01 -.650E+01 0.863E-04 -.297E-03 -.393E-03
-----------------------------------------------------------------------------------------------
-.927E+02 -.845E+02 0.472E+02 0.412E-12 0.412E-12 0.327E-11 0.926E+02 0.845E+02 -.472E+02 0.814E-03 0.757E-03 0.526E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.040291 0.018506 0.033301
3.58065 1.22216 7.20237 -0.056899 -0.052699 0.029247
2.95850 0.87663 14.27842 0.009039 -0.008298 0.011453
0.91763 3.88766 3.51309 -0.024844 -0.008110 0.093562
0.84938 3.73618 10.84339 -0.219185 0.283549 -0.645755
3.36384 3.62790 5.36278 0.018600 0.007127 0.076449
3.31830 3.42049 12.58587 0.012733 -0.022769 -0.012221
1.19462 6.16473 8.95528 -0.036031 -0.148115 0.106506
3.63807 6.09720 7.19090 0.027219 0.019188 0.109541
3.07471 5.83459 14.37333 0.087869 0.002156 0.205908
1.04515 8.74535 3.44062 0.021614 -0.006447 0.100309
0.79931 8.55019 10.86674 0.179924 -0.017632 -0.072872
3.44327 8.50887 5.35962 -0.006150 -0.041833 0.108027
3.30160 8.20662 12.61643 -0.027033 0.038965 0.002727
6.02722 1.70194 9.06670 0.054796 -0.092197 -0.215652
8.41137 0.97806 7.22696 0.066303 0.004515 0.014027
7.90619 1.20149 14.45971 -0.020980 -0.012186 -0.009004
5.75312 3.60997 3.48643 0.012256 0.015434 0.093537
5.78579 4.15253 10.80634 -0.184480 0.877721 -0.312435
8.19149 3.40094 5.38287 0.024283 0.004819 0.093997
8.10336 3.45139 12.56339 -0.006920 -0.020654 -0.024825
6.09912 6.62892 9.02959 -0.064130 -0.056164 0.127873
8.47371 5.90592 7.15372 -0.010449 0.033687 0.087940
7.93917 6.41941 15.31385 -0.010624 0.004780 -0.005912
5.82431 8.48726 3.46446 -0.002976 0.014345 0.093690
5.68854 9.02657 10.85883 0.358918 -0.647167 0.534308
8.28989 8.29991 5.31138 0.006672 -0.008112 0.134806
8.12812 8.34840 12.77772 -0.016703 0.023788 -0.014006
9.39456 3.79786 15.24163 0.016887 -0.007299 -0.001204
5.29173 2.13587 15.31192 0.001903 -0.010778 0.010283
6.09996 4.71437 16.92125 -0.096777 0.033374 0.046562
0.63546 0.18203 2.42785 -0.013349 -0.007523 -0.033429
0.73207 0.31376 10.27931 -0.127159 0.028246 -0.120684
2.87554 2.37976 6.29488 -0.006546 0.044077 -0.024842
2.98365 1.84247 12.95299 0.011960 0.024483 -0.016262
1.44258 2.65182 2.52740 0.006969 0.005311 -0.043983
1.45982 2.72874 9.72879 -0.024968 -0.075042 -0.038258
4.01271 4.80434 6.28263 0.006866 -0.111374 -0.061761
3.43660 4.31356 13.94646 -0.001418 0.027174 0.033292
4.47080 3.04400 4.31939 0.059977 -0.023102 -0.055385
4.30768 3.68722 11.26732 -0.515045 -0.666818 1.358996
2.10813 4.27747 4.56105 -0.072335 0.018702 -0.059428
1.86428 3.95716 12.05522 0.003066 0.000932 0.007858
2.54297 0.71836 8.35384 0.043169 -0.000105 -0.028930
1.46462 0.73309 14.91966 -0.007754 0.005685 0.005283
0.07447 1.44374 7.88135 -0.020195 0.029007 -0.045810
8.72825 2.26645 15.41408 -0.001443 0.026524 0.014809
0.43282 5.10407 2.57692 0.003292 -0.001332 -0.021540
0.62879 5.16990 10.11027 -0.215426 0.101577 -0.314461
2.94232 7.26556 6.29074 -0.023908 0.084417 -0.070432
3.61681 6.70622 13.10171 0.009607 -0.009228 -0.021102
1.55355 7.46494 2.50534 0.000680 -0.013823 -0.035808
1.34154 7.61766 9.66182 -0.023815 0.084124 0.070488
4.04763 9.70253 6.29233 0.017147 -0.064798 -0.047437
3.62541 9.19950 13.86700 0.000203 -0.027685 -0.005650
4.58206 7.92083 4.35471 0.066333 0.006937 -0.047559
4.22387 8.51366 11.33720 0.426975 0.302560 -0.551850
2.21342 9.14452 4.50882 -0.071952 0.020074 -0.060087
1.75391 8.47266 12.18193 0.032627 0.011897 0.014710
2.63791 5.65983 8.40368 0.019908 0.020048 -0.053867
0.21787 6.29261 7.66720 0.006098 0.044830 -0.051709
9.09216 5.32302 15.86800 -0.020990 0.017579 0.004494
5.37499 9.65934 2.45523 0.032421 -0.020040 -0.030665
5.54627 0.81586 10.35004 0.082188 -0.042748 0.234530
7.90330 1.93310 6.01566 -0.023283 0.066510 -0.034338
7.60377 1.95912 13.03133 0.005615 0.027191 -0.002580
6.27660 2.34148 2.54339 -0.003111 -0.009385 -0.037225
6.35765 3.19769 9.61702 0.057088 -0.046517 0.195040
8.50401 4.36893 6.64983 -0.002640 -0.109507 -0.089594
8.90912 4.19825 13.73637 -0.006144 0.017261 -0.003009
9.43985 3.24281 4.36181 0.097336 -0.017687 -0.078546
9.16057 3.21527 11.41894 1.100710 -0.287896 -1.726286
6.91752 3.98328 4.56456 -0.073548 0.020875 -0.056378
6.81778 4.26376 12.05915 -0.000055 0.001062 0.004441
7.33201 0.98390 8.43668 -0.098545 0.031257 0.059420
6.49811 0.97133 15.28453 -0.008276 0.011007 -0.011521
4.89063 1.84584 7.92346 0.035721 0.016466 0.047261
3.83322 1.45330 15.54197 0.010737 0.009079 0.003758
5.33828 4.79881 2.48351 0.016371 0.009868 -0.050652
5.66636 5.67604 10.26968 -0.181620 0.021626 -0.317787
7.98832 6.81285 5.89714 -0.018679 0.074425 -0.069117
8.00984 7.01368 13.75833 0.012104 -0.012654 0.011919
6.31671 7.20436 2.52549 0.008209 -0.000604 -0.032196
6.25662 8.12866 9.63391 -0.013340 0.111079 -0.058174
8.60621 9.23844 6.60336 0.005884 -0.079358 -0.066073
8.60371 9.54047 13.91653 0.031840 0.016257 -0.004196
9.53717 8.16664 4.29089 0.095660 -0.003854 -0.076277
9.06503 8.10797 11.39279 -0.933276 0.203680 1.961592
7.01990 8.89665 4.49628 -0.082974 0.052899 -0.079679
6.69379 8.85732 12.17129 0.009536 -0.000471 0.000696
7.50172 6.09504 8.43550 0.006160 -0.018468 -0.032881
6.55216 5.58879 15.59072 0.039501 0.026551 0.014628
5.00684 6.67406 7.83667 -0.035164 0.013486 -0.086158
3.89190 6.03165 15.76971 0.012220 -0.225655 -0.442176
5.47979 3.28685 16.42152 -0.003951 -0.023491 -0.018509
5.29234 2.71348 13.76617 0.003304 -0.004756 0.006972
8.12648 7.64353 16.39224 0.001009 -0.010043 0.001238
1.17937 3.57129 15.73520 -0.003008 -0.010071 0.001309
1.52760 6.33802 14.55129 -0.012242 -0.000320 0.001948
7.39790 4.23910 17.82656 0.137987 -0.024849 0.058411
5.10518 5.54768 17.94846 0.137233 -0.082544 0.136824
0.94317 1.12583 2.52410 -0.000681 -0.005175 0.005979
1.88421 2.93589 1.71068 0.007043 -0.012354 0.020102
0.87289 5.99837 2.57787 -0.000311 -0.008098 0.011428
1.98471 7.71363 1.67129 0.001293 -0.009752 0.034879
5.71013 0.85173 2.54231 0.001281 -0.014404 -0.011772
6.65283 2.60701 1.68821 0.002119 -0.006651 0.025668
5.71277 5.72099 2.54868 0.005599 -0.006711 0.008875
6.70632 7.45709 1.67235 0.008039 -0.012055 0.031446
5.97119 2.27518 13.20454 -0.000433 0.022690 0.008267
0.78699 0.17742 14.48616 -0.013582 -0.005631 -0.008395
7.51708 8.39691 16.31283 0.018073 0.012259 0.013880
1.42371 2.62195 15.76016 0.012998 0.009720 0.000728
1.02499 6.02931 15.33263 -0.013272 0.012554 -0.032771
8.09295 4.90378 17.96403 0.037630 -0.025472 -0.001934
5.38234 5.43591 18.87719 -0.030733 0.001013 -0.182916
3.61862 6.62997 16.46939 -0.117159 0.223557 0.240742
-----------------------------------------------------------------------------------
total drift: -0.025222 -0.014756 0.038663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5942177132 eV
energy without entropy= -846.7447469385 energy(sigma->0) = -846.64439412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.505 2.127
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
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 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.949 0.467 2.038
30 0.625 0.972 0.492 2.089
31 0.622 0.951 0.470 2.043
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 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 1.240 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 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 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 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.240 2.966 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.979 0.010 4.229
95 1.229 3.001 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 1.245 2.955 0.011 4.211
101 1.247 2.943 0.011 4.202
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.153 0.006 0.000 0.159
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
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): 1088.135
User time (sec): 880.795
System time (sec): 207.340
Elapsed time (sec): 1088.767
Maximum memory used (kb): 950676.
Average memory used (kb): N/A
Minor page faults: 330300
Major page faults: 0
Voluntary context switches: 25704