iterations/neb0_image09_iter82_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 2025.07.02 04:14:50
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.599 0.613- 39 1.62 94 1.62 99 1.64 51 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 0.538- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 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 1.67
31 0.627 0.484 0.723- 95 1.64 101 1.65 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.352 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.895 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 0.370 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.871 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 0.547 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 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 0.666 0.100 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 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 0.980 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 0.673 0.574 0.666- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.619 0.672- 117 0.96 10 1.62
95 0.563 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.156 0.650 0.621- 114 0.98 10 1.64
100 0.760 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.568 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.234 0.564- 96 0.98
111 0.080 0.018 0.618- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.104 0.619 0.654- 99 0.98
115 0.832 0.504 0.767- 100 0.97
116 0.553 0.558 0.806- 101 0.97
117 0.371 0.679 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
0.303519140 0.089912740 0.609444190
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340603400 0.350842880 0.537246310
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315003250 0.598674210 0.613430060
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338617490 0.842445590 0.538492100
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811041050 0.123693650 0.617331840
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831656290 0.354413890 0.536240740
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814872830 0.659472800 0.653774220
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834089440 0.857016110 0.545443870
0.964121050 0.390229500 0.650561860
0.542762710 0.219336450 0.653583790
0.626793220 0.483603220 0.722603560
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306064860 0.188955130 0.552785170
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352204930 0.442537190 0.595315740
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191395060 0.406014820 0.514563850
0.260968990 0.073721060 0.356579720
0.150045430 0.075087090 0.636804010
0.007642540 0.148162020 0.336411780
0.895463230 0.233207400 0.658058040
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370038640 0.687910700 0.558825280
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372062350 0.943983860 0.592027350
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179917730 0.870647620 0.519992560
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933081730 0.546742040 0.677315260
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780077260 0.201532090 0.556386670
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914099090 0.431265580 0.586305440
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699646070 0.437644490 0.514745130
0.752439570 0.100971920 0.360115750
0.666496520 0.100089680 0.652399570
0.501895550 0.189427200 0.338209490
0.392835510 0.149805920 0.663367400
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822048240 0.720095450 0.587360120
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883060910 0.979583840 0.594056600
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686997940 0.909135320 0.519516810
0.769855280 0.625497020 0.360065400
0.672814990 0.574398410 0.666000370
0.513820880 0.684917630 0.334504850
0.399725390 0.619446010 0.672476230
0.562671950 0.337361260 0.701009720
0.542583950 0.278634130 0.587702900
0.834615790 0.784819950 0.699808700
0.121131490 0.366980510 0.671658330
0.156209900 0.650370450 0.620895140
0.760486400 0.435325510 0.761353580
0.524029820 0.568116870 0.766175400
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
0.612543420 0.234296570 0.563748670
0.080294560 0.018095500 0.618289920
0.772443260 0.862390040 0.696732250
0.146603230 0.269649160 0.672775570
0.104358130 0.619227280 0.654232060
0.831782230 0.503711480 0.766846470
0.552663270 0.557880250 0.805598590
0.370571420 0.679211310 0.702957970
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
0.30351914 0.08991274 0.60944419
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34060340 0.35084288 0.53724631
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31500325 0.59867421 0.61343006
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33861749 0.84244559 0.53849210
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81104105 0.12369365 0.61733184
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83165629 0.35441389 0.53624074
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81487283 0.65947280 0.65377422
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83408944 0.85701611 0.54544387
0.96412105 0.39022950 0.65056186
0.54276271 0.21933645 0.65358379
0.62679322 0.48360322 0.72260356
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30606486 0.18895513 0.55278517
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35220493 0.44253719 0.59531574
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19139506 0.40601482 0.51456385
0.26096899 0.07372106 0.35657972
0.15004543 0.07508709 0.63680401
0.00764254 0.14816202 0.33641178
0.89546323 0.23320740 0.65805804
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37003864 0.68791070 0.55882528
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37206235 0.94398386 0.59202735
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17991773 0.87064762 0.51999256
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93308173 0.54674204 0.67731526
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78007726 0.20153209 0.55638667
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91409909 0.43126558 0.58630544
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69964607 0.43764449 0.51474513
0.75243957 0.10097192 0.36011575
0.66649652 0.10008968 0.65239957
0.50189555 0.18942720 0.33820949
0.39283551 0.14980592 0.66336740
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82204824 0.72009545 0.58736012
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88306091 0.97958384 0.59405660
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68699794 0.90913532 0.51951681
0.76985528 0.62549702 0.36006540
0.67281499 0.57439841 0.66600037
0.51382088 0.68491763 0.33450485
0.39972539 0.61944601 0.67247623
0.56267195 0.33736126 0.70100972
0.54258395 0.27863413 0.58770290
0.83461579 0.78481995 0.69980870
0.12113149 0.36698051 0.67165833
0.15620990 0.65037045 0.62089514
0.76048640 0.43532551 0.76135358
0.52402982 0.56811687 0.76617540
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
0.61254342 0.23429657 0.56374867
0.08029456 0.01809550 0.61828992
0.77244326 0.86239004 0.69673225
0.14660323 0.26964916 0.67277557
0.10435813 0.61922728 0.65423206
0.83178223 0.50371148 0.76684647
0.55266327 0.55788025 0.80559859
0.37057142 0.67921131 0.70295797
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95758763 0.87613851 14.27786346
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31894852 3.41872529 12.58643463
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.06949247 5.83367308 14.37124315
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29959718 8.20905941 12.61562060
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90304352 1.20531051 14.46265280
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10392502 3.45352236 12.56287646
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.94038161 6.42611399 15.31641322
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12763441 8.35103922 12.77848444
9.39470403 3.80252112 15.24115508
5.28885353 2.13728456 15.31195189
6.10767371 4.71238453 16.92892497
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98239394 1.84123925 12.95047407
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43199754 4.31222399 13.94686666
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86501471 3.95633833 12.05503722
2.54296535 0.71836160 8.35383557
1.46209068 0.73167263 14.91884057
0.07447136 1.44373813 7.88134753
8.72568026 2.27244753 15.41677318
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60577492 6.70322199 13.09197984
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62549460 9.19848081 13.86982731
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75317593 8.48386902 12.18221930
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09224696 5.32762940 15.86792517
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60132245 1.96379318 13.03484886
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90727404 4.20238982 13.73577623
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81757519 4.26454796 12.05928419
7.33201195 0.98390270 8.43667655
6.49455537 0.97530587 15.28420836
4.89063085 1.84583925 7.92346370
3.82791492 1.45975682 15.54115917
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01030111 7.01684050 13.76048494
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60482809 9.54537840 13.91736793
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69432777 8.85890548 12.17107358
7.50171620 6.09504312 8.43549697
6.55612456 5.59712191 15.60284355
5.00683508 6.67405656 7.83667258
3.89505211 6.03608014 15.75455792
5.48285554 3.28735607 16.42303140
5.28711164 2.71510013 13.76851548
8.13276333 7.64753674 16.39489428
1.18034400 3.57597552 15.73539642
1.52215925 6.33741778 14.54613265
7.41042284 4.24195107 17.83674804
5.10631426 5.53591258 17.94971210
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
5.96881910 2.28306075 13.20732344
0.78241589 0.17632834 14.48509839
7.52693431 8.40340451 16.32282020
1.42854879 2.62754770 15.76157077
1.01689901 6.03394877 15.32713935
8.10515222 4.90832585 17.96543371
5.38532776 5.43616368 18.87330597
3.61096650 6.61845235 16.46867437
--------------------------------------------------------------------------------------------------------
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 : 2901
total energy-change (2. order) : 0.4223898E+04 (-0.2387671E+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 = 46138.93065081
-Hartree energ DENC = -76244.38862777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92140237
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00877175
eigenvalues EBANDS = -1943.63383231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.89828125 eV
energy without entropy = 4223.88950951 energy(sigma->0) = 4223.89535734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654267E+04 (-0.4555772E+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 = 46138.93065081
-Hartree energ DENC = -76244.38862777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92140237
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02009341
eigenvalues EBANDS = -6597.91205306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.36861784 eV
energy without entropy = -430.38871125 energy(sigma->0) = -430.37531564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126591E+03 (-0.5104977E+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 = 46138.93065081
-Hartree energ DENC = -76244.38862777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92140237
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18861978
eigenvalues EBANDS = -7110.73966964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02770805 eV
energy without entropy = -943.21632783 energy(sigma->0) = -943.09058131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222487E+02 (-0.1217989E+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 = 46138.93065081
-Hartree energ DENC = -76244.38862777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92140237
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19241415
eigenvalues EBANDS = -7122.96833325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25257728 eV
energy without entropy = -955.44499143 energy(sigma->0) = -955.31671533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4024971E+00 (-0.4019630E+00)
number of electron 560.0000388 magnetization
augmentation part 51.8808563 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -76244.38862777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92140237
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19224936
eigenvalues EBANDS = -7123.37066559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65507442 eV
energy without entropy = -955.84732378 energy(sigma->0) = -955.71915754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080116E+03 (-0.4716294E+02)
number of electron 560.0000327 magnetization
augmentation part 42.2400559 magnetization
Broyden mixing:
rms(total) = 0.37617E+01 rms(broyden)= 0.37594E+01
rms(prec ) = 0.37952E+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 = 46138.93065081
-Hartree energ DENC = -77568.24428016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78037972
PAW double counting = 45905.92535538 -45509.29227012
entropy T*S EENTRO = 0.06533786
eigenvalues EBANDS = -5751.52584755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64350306 eV
energy without entropy = -847.70884092 energy(sigma->0) = -847.66528235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5540255E+00 (-0.1466031E+01)
number of electron 560.0000326 magnetization
augmentation part 41.5591849 magnetization
Broyden mixing:
rms(total) = 0.14748E+01 rms(broyden)= 0.14745E+01
rms(prec ) = 0.15050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.2833 1.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -77787.80353381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92624900
PAW double counting = 65531.32666116 -65134.37345004
entropy T*S EENTRO = 0.10706621
eigenvalues EBANDS = -5542.92029189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08947756 eV
energy without entropy = -847.19654377 energy(sigma->0) = -847.12516630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3461664E+00 (-0.1640801E+00)
number of electron 560.0000328 magnetization
augmentation part 41.7736991 magnetization
Broyden mixing:
rms(total) = 0.60663E+00 rms(broyden)= 0.60654E+00
rms(prec ) = 0.62521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
1.0717 1.0717 2.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -77903.41628310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96446694
PAW double counting = 75820.36174357 -75423.44240398
entropy T*S EENTRO = 0.05347020
eigenvalues EBANDS = -5430.91212663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74331120 eV
energy without entropy = -846.79678140 energy(sigma->0) = -846.76113460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.9939690E-01 (-0.6694935E-01)
number of electron 560.0000328 magnetization
augmentation part 41.7037351 magnetization
Broyden mixing:
rms(total) = 0.12831E+00 rms(broyden)= 0.12823E+00
rms(prec ) = 0.14262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
2.4723 1.1996 1.0955 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78022.69057304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23682635
PAW double counting = 83023.29888294 -82626.93899897
entropy T*S EENTRO = 0.07980545
eigenvalues EBANDS = -5316.27767883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64391430 eV
energy without entropy = -846.72371975 energy(sigma->0) = -846.67051612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3129049E-01 (-0.1256589E-01)
number of electron 560.0000328 magnetization
augmentation part 41.6671851 magnetization
Broyden mixing:
rms(total) = 0.95979E-01 rms(broyden)= 0.95839E-01
rms(prec ) = 0.11340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
2.4917 1.3865 0.9105 0.9105 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78054.44426459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19090822
PAW double counting = 83197.17930753 -82800.82334469
entropy T*S EENTRO = 0.12961329
eigenvalues EBANDS = -5285.49266537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61262381 eV
energy without entropy = -846.74223710 energy(sigma->0) = -846.65582824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) :-0.2517844E-02 (-0.1586224E-01)
number of electron 560.0000326 magnetization
augmentation part 41.6718117 magnetization
Broyden mixing:
rms(total) = 0.12871E+00 rms(broyden)= 0.12814E+00
rms(prec ) = 0.15257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.5473 1.1475 1.1475 0.9965 0.9965 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78064.56038829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32511327
PAW double counting = 82983.28021425 -82586.86161968
entropy T*S EENTRO = 0.13532733
eigenvalues EBANDS = -5275.58161034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61514165 eV
energy without entropy = -846.75046898 energy(sigma->0) = -846.66025076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.8984092E-02 (-0.2096447E-01)
number of electron 560.0000327 magnetization
augmentation part 41.6734104 magnetization
Broyden mixing:
rms(total) = 0.73827E-01 rms(broyden)= 0.72857E-01
rms(prec ) = 0.96052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
2.5485 1.6888 1.0204 1.0204 1.0281 0.6562 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78073.62253010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42644614
PAW double counting = 83059.58085188 -82663.14972189
entropy T*S EENTRO = 0.13317903
eigenvalues EBANDS = -5266.62220443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60615756 eV
energy without entropy = -846.73933659 energy(sigma->0) = -846.65055057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1654755E-01 (-0.6123163E-02)
number of electron 560.0000327 magnetization
augmentation part 41.6705596 magnetization
Broyden mixing:
rms(total) = 0.38226E-01 rms(broyden)= 0.37849E-01
rms(prec ) = 0.48877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
2.5536 1.9150 1.0147 1.0147 0.9978 0.8433 0.4780 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78085.74335100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56277786
PAW double counting = 82791.89359186 -82395.40973176
entropy T*S EENTRO = 0.14358673
eigenvalues EBANDS = -5254.68430551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58961001 eV
energy without entropy = -846.73319674 energy(sigma->0) = -846.63747225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1996386E-02 (-0.2055358E-02)
number of electron 560.0000326 magnetization
augmentation part 41.6664212 magnetization
Broyden mixing:
rms(total) = 0.31338E-01 rms(broyden)= 0.31135E-01
rms(prec ) = 0.42352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.4881 2.4881 0.9955 0.9955 1.0360 1.0360 0.6674 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78096.42959919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64412018
PAW double counting = 82663.46516841 -82266.95064308
entropy T*S EENTRO = 0.14690857
eigenvalues EBANDS = -5244.11139031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58761362 eV
energy without entropy = -846.73452219 energy(sigma->0) = -846.63658315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.2297459E-03 (-0.6552493E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6662761 magnetization
Broyden mixing:
rms(total) = 0.42519E-01 rms(broyden)= 0.42411E-01
rms(prec ) = 0.57143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.6097 2.3581 1.1919 1.1919 1.0164 1.0164 0.8062 0.6221 0.3707 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78107.96030114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71193124
PAW double counting = 82499.29594351 -82102.74071183
entropy T*S EENTRO = 0.14769413
eigenvalues EBANDS = -5232.68976160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58738388 eV
energy without entropy = -846.73507801 energy(sigma->0) = -846.63661526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.1770881E-02 (-0.1538764E-02)
number of electron 560.0000327 magnetization
augmentation part 41.6675991 magnetization
Broyden mixing:
rms(total) = 0.18119E-01 rms(broyden)= 0.17654E-01
rms(prec ) = 0.24878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
2.6024 2.3673 1.3031 1.3031 1.0141 1.0141 0.8667 0.8667 0.4110 0.4110
0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78116.94155614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73956935
PAW double counting = 82498.40452322 -82101.83565265
entropy T*S EENTRO = 0.14767490
eigenvalues EBANDS = -5223.74799348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58561300 eV
energy without entropy = -846.73328790 energy(sigma->0) = -846.63483796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1531843E-02 (-0.3789902E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6678995 magnetization
Broyden mixing:
rms(total) = 0.13300E-01 rms(broyden)= 0.13207E-01
rms(prec ) = 0.18938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
2.7574 2.4434 1.2171 1.2171 1.0378 1.0378 0.9901 0.7564 0.7564 0.4138
0.4138 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78124.05778085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76475159
PAW double counting = 82489.52726346 -82092.95247201
entropy T*S EENTRO = 0.14984345
eigenvalues EBANDS = -5216.66657229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58714484 eV
energy without entropy = -846.73698829 energy(sigma->0) = -846.63709266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1818652E-02 (-0.1552534E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6678583 magnetization
Broyden mixing:
rms(total) = 0.86969E-02 rms(broyden)= 0.86764E-02
rms(prec ) = 0.12719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
3.2454 2.5540 1.3685 1.3685 1.1693 1.1693 0.8874 0.8874 0.6606 0.6606
0.4127 0.4127 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78131.31732223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79385837
PAW double counting = 82477.28960236 -82080.70628070
entropy T*S EENTRO = 0.15080476
eigenvalues EBANDS = -5209.44744786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58896349 eV
energy without entropy = -846.73976825 energy(sigma->0) = -846.63923174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3297796E-02 (-0.1754264E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6671800 magnetization
Broyden mixing:
rms(total) = 0.13069E-01 rms(broyden)= 0.12994E-01
rms(prec ) = 0.17676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
3.6478 2.5945 1.7167 1.2036 1.2036 1.1345 0.9898 0.9898 0.7444 0.7444
0.6498 0.3992 0.3992 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78139.24240777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82389296
PAW double counting = 82463.66147967 -82067.07192654
entropy T*S EENTRO = 0.15187648
eigenvalues EBANDS = -5201.56299788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59226129 eV
energy without entropy = -846.74413776 energy(sigma->0) = -846.64288678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2220516E-02 (-0.1665199E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6669707 magnetization
Broyden mixing:
rms(total) = 0.52932E-02 rms(broyden)= 0.52164E-02
rms(prec ) = 0.66075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
4.1800 2.6209 2.1604 1.1363 1.1363 1.1372 1.1372 1.1290 0.7486 0.7486
0.6118 0.6118 0.2916 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78143.41354801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82975084
PAW double counting = 82486.72790672 -82090.14074893
entropy T*S EENTRO = 0.15096786
eigenvalues EBANDS = -5197.39663209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59448180 eV
energy without entropy = -846.74544966 energy(sigma->0) = -846.64480442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2069620E-02 (-0.3835773E-04)
number of electron 560.0000327 magnetization
augmentation part 41.6666922 magnetization
Broyden mixing:
rms(total) = 0.36372E-02 rms(broyden)= 0.36285E-02
rms(prec ) = 0.44417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
5.1610 2.6608 2.3331 1.2980 1.2980 1.1317 1.0349 1.0349 0.7996 0.7996
0.7943 0.6700 0.6700 0.3990 0.3990 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78147.02217477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83771966
PAW double counting = 82508.75295804 -82112.16926413
entropy T*S EENTRO = 0.15131570
eigenvalues EBANDS = -5193.79492771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59655142 eV
energy without entropy = -846.74786712 energy(sigma->0) = -846.64698999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1346478E-02 (-0.1870400E-04)
number of electron 560.0000327 magnetization
augmentation part 41.6665767 magnetization
Broyden mixing:
rms(total) = 0.29096E-02 rms(broyden)= 0.28989E-02
rms(prec ) = 0.35613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
5.6891 2.7117 2.4297 1.3497 1.3497 1.0481 1.0481 1.0260 0.8605 0.8605
0.8121 0.8121 0.6115 0.6115 0.2916 0.3986 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78149.13434091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84013787
PAW double counting = 82519.18638979 -82122.60551363
entropy T*S EENTRO = 0.15152742
eigenvalues EBANDS = -5191.68392024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59789790 eV
energy without entropy = -846.74942532 energy(sigma->0) = -846.64840704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.4990126E-03 (-0.8952828E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6664304 magnetization
Broyden mixing:
rms(total) = 0.19384E-02 rms(broyden)= 0.19228E-02
rms(prec ) = 0.23443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
6.2004 2.7544 2.4813 1.8072 1.1992 1.1992 1.1110 1.1110 0.9711 0.7998
0.7998 0.7669 0.7669 0.6252 0.6252 0.2916 0.3986 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78149.84163609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83998606
PAW double counting = 82523.20336282 -82126.62378305
entropy T*S EENTRO = 0.15162999
eigenvalues EBANDS = -5190.97577845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59839691 eV
energy without entropy = -846.75002690 energy(sigma->0) = -846.64894024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.4154295E-03 (-0.3339047E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6665459 magnetization
Broyden mixing:
rms(total) = 0.10932E-02 rms(broyden)= 0.10896E-02
rms(prec ) = 0.13672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
6.8145 2.9584 2.5614 2.0144 1.2758 1.2758 1.0662 1.0662 1.0154 0.8346
0.8346 0.8023 0.8023 0.6451 0.6451 0.5770 0.2916 0.3986 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78150.19647310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83779734
PAW double counting = 82523.10167504 -82126.52225657
entropy T*S EENTRO = 0.15141748
eigenvalues EBANDS = -5190.61879435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59881234 eV
energy without entropy = -846.75022982 energy(sigma->0) = -846.64928483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2172898E-03 (-0.2349671E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6666558 magnetization
Broyden mixing:
rms(total) = 0.75456E-03 rms(broyden)= 0.74807E-03
rms(prec ) = 0.95109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
7.1739 3.0706 2.4977 2.1637 1.3553 1.3553 1.0663 1.0663 1.1302 0.9895
0.8176 0.8176 0.7910 0.7910 0.6285 0.6285 0.2916 0.3986 0.3986 0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78150.40682238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83700967
PAW double counting = 82523.84074403 -82127.26161972
entropy T*S EENTRO = 0.15128982
eigenvalues EBANDS = -5190.40745286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59902963 eV
energy without entropy = -846.75031945 energy(sigma->0) = -846.64945957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1055101E-03 (-0.1011781E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6665716 magnetization
Broyden mixing:
rms(total) = 0.45173E-03 rms(broyden)= 0.45013E-03
rms(prec ) = 0.55380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
7.3963 3.2557 2.5734 2.0733 2.0733 1.2193 1.2193 1.0834 1.0834 0.8304
0.8304 0.8174 0.8174 0.8111 0.8111 0.6527 0.6527 0.2916 0.3986 0.3986
0.5501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78150.51694850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83793641
PAW double counting = 82522.48216439 -82125.90317774
entropy T*S EENTRO = 0.15125763
eigenvalues EBANDS = -5190.29818914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59913514 eV
energy without entropy = -846.75039277 energy(sigma->0) = -846.64955435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7062484E-04 (-0.4253027E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6665611 magnetization
Broyden mixing:
rms(total) = 0.38420E-03 rms(broyden)= 0.38245E-03
rms(prec ) = 0.51737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
7.8040 3.6538 2.5822 2.5264 1.8586 1.2845 1.2845 1.0666 1.0666 0.9781
0.9781 0.8221 0.8221 0.9268 0.8159 0.8159 0.6356 0.6356 0.2916 0.3986
0.3986 0.5372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78150.54743693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83802106
PAW double counting = 82521.67382250 -82125.09466994
entropy T*S EENTRO = 0.15122206
eigenvalues EBANDS = -5190.26798632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59920577 eV
energy without entropy = -846.75042783 energy(sigma->0) = -846.64961312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3019660E-04 (-0.3747295E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6665678 magnetization
Broyden mixing:
rms(total) = 0.27584E-03 rms(broyden)= 0.27258E-03
rms(prec ) = 0.34651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
7.9010 3.9654 2.7756 2.5286 1.6299 1.1645 1.1645 1.3925 1.3204 1.1802
0.8388 0.8388 1.0021 0.8182 0.8182 0.8289 0.8289 0.6336 0.6336 0.2916
0.3986 0.3986 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78150.56340374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83800440
PAW double counting = 82520.73042859 -82124.15103247
entropy T*S EENTRO = 0.15120887
eigenvalues EBANDS = -5190.25226341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59923596 eV
energy without entropy = -846.75044484 energy(sigma->0) = -846.64963892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9618969E-05 (-0.1731574E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6665678 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.93065081
-Hartree energ DENC = -78150.54945514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83793240
PAW double counting = 82520.46915045 -82123.88964804
entropy T*S EENTRO = 0.15116042
eigenvalues EBANDS = -5190.26620747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59924558 eV
energy without entropy = -846.75040600 energy(sigma->0) = -846.64963239
--------------------------------------------------------------------------------------------------------
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 -90.0887 2 -90.1095 3 -90.1457 4 -89.9227 5 -89.9665
6 -90.1065 7 -90.2657 8 -90.0502 9 -90.0656 10 -89.6050
11 -89.9223 12 -90.2080 13 -90.1043 14 -90.0074 15 -90.2144
16 -90.0713 17 -90.9559 18 -89.9265 19 -90.1822 20 -90.0760
21 -90.2464 22 -90.0099 23 -90.0000 24 -90.5288 25 -89.9275
26 -90.3297 27 -90.0878 28 -91.0768 29 -90.6469 30 -90.4045
31 -90.1272 32 -75.4774 33 -76.0667 34 -75.9856 35 -76.0219
36 -76.4713 37 -75.9480 38 -75.9807 39 -75.6529 40 -75.9885
41 -76.1247 42 -76.0096 43 -75.7400 44 -75.9699 45 -76.2260
46 -75.9461 47 -76.4775 48 -75.4601 49 -75.9393 50 -75.9407
51 -75.8145 52 -76.4581 53 -76.0707 54 -75.9972 55 -76.1157
56 -75.9960 57 -76.0871 58 -76.0058 59 -76.1506 60 -75.9420
61 -75.9148 62 -76.3315 63 -75.4662 64 -76.2506 65 -75.9483
66 -76.6947 67 -76.5044 68 -76.1979 69 -75.9505 70 -76.3838
71 -76.0090 72 -76.1953 73 -76.0024 74 -76.3374 75 -76.0106
76 -76.5137 77 -76.0602 78 -76.2022 79 -75.4643 80 -75.8724
81 -75.9311 82 -76.3871 83 -76.5094 84 -75.9856 85 -75.9800
86 -76.7054 87 -76.0195 88 -76.3148 89 -76.0153 90 -76.2376
91 -75.9486 92 -76.0023 93 -75.9599 94 -75.7249 95 -76.2408
96 -76.2187 97 -76.1505 98 -76.1356 99 -75.7339 100 -75.8026
101 -75.9517 102 -38.9568 103 -40.7021 104 -38.9702 105 -40.6812
106 -38.9392 107 -40.7296 108 -38.9577 109 -40.7358 110 -40.2147
111 -40.1896 112 -40.4258 113 -39.9934 114 -39.7584 115 -40.1314
116 -40.2977 117 -40.0653
E-fermi : -2.3074 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1946 2.00000
2 -21.6801 2.00000
3 -21.6214 2.00000
4 -21.5250 2.00000
5 -21.4939 2.00000
6 -21.3735 2.00000
7 -21.3691 2.00000
8 -21.3480 2.00000
9 -21.3173 2.00000
10 -21.2770 2.00000
11 -21.2681 2.00000
12 -21.2510 2.00000
13 -21.1692 2.00000
14 -21.1110 2.00000
15 -20.9990 2.00000
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20 -20.8018 2.00000
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22 -20.7647 2.00000
23 -20.7507 2.00000
24 -20.6866 2.00000
25 -20.5787 2.00000
26 -20.5164 2.00000
27 -20.4396 2.00000
28 -20.3995 2.00000
29 -20.3357 2.00000
30 -20.3212 2.00000
31 -20.3107 2.00000
32 -20.2766 2.00000
33 -20.2406 2.00000
34 -20.1741 2.00000
35 -20.1585 2.00000
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55 -19.6681 2.00000
56 -19.6649 2.00000
57 -19.6548 2.00000
58 -19.6476 2.00000
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60 -19.6373 2.00000
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63 -19.6160 2.00000
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67 -19.5559 2.00000
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78 -10.6518 2.00000
79 -10.6225 2.00000
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91 -9.5582 2.00000
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93 -9.0007 2.00000
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99 -8.6194 2.00000
100 -8.5684 2.00000
101 -8.5386 2.00000
102 -8.4994 2.00000
103 -8.4066 2.00000
104 -8.3473 2.00000
105 -8.2964 2.00000
106 -8.2269 2.00000
107 -8.1527 2.00000
108 -8.1117 2.00000
109 -8.0300 2.00000
110 -8.0197 2.00000
111 -8.0088 2.00000
112 -7.9892 2.00000
113 -7.8981 2.00000
114 -7.8808 2.00000
115 -7.8704 2.00000
116 -7.8304 2.00000
117 -7.8165 2.00000
118 -7.8005 2.00000
119 -7.7415 2.00000
120 -7.7163 2.00000
121 -7.6910 2.00000
122 -7.6444 2.00000
123 -7.6432 2.00000
124 -7.6033 2.00000
125 -7.5539 2.00000
126 -7.5299 2.00000
127 -7.5080 2.00000
128 -7.4761 2.00000
129 -7.4549 2.00000
130 -7.4213 2.00000
131 -7.3979 2.00000
132 -7.3938 2.00000
133 -7.3427 2.00000
134 -7.3308 2.00000
135 -7.3299 2.00000
136 -7.2354 2.00000
137 -7.1884 2.00000
138 -7.1672 2.00000
139 -6.9606 2.00000
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143 -6.0557 2.00000
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145 -5.7408 2.00000
146 -5.6631 2.00000
147 -5.6545 2.00000
148 -5.5790 2.00000
149 -5.4940 2.00000
150 -5.4634 2.00000
151 -5.4163 2.00000
152 -5.4024 2.00000
153 -5.3805 2.00000
154 -5.3455 2.00000
155 -5.3309 2.00000
156 -5.2819 2.00000
157 -5.2690 2.00000
158 -5.2668 2.00000
159 -5.2406 2.00000
160 -5.2103 2.00000
161 -5.1890 2.00000
162 -5.1507 2.00000
163 -5.1338 2.00000
164 -5.1225 2.00000
165 -5.1055 2.00000
166 -5.0812 2.00000
167 -5.0254 2.00000
168 -4.9908 2.00000
169 -4.9571 2.00000
170 -4.9263 2.00000
171 -4.9036 2.00000
172 -4.8835 2.00000
173 -4.8694 2.00000
174 -4.8291 2.00000
175 -4.8219 2.00000
176 -4.8047 2.00000
177 -4.7778 2.00000
178 -4.7541 2.00000
179 -4.7063 2.00000
180 -4.6963 2.00000
181 -4.6654 2.00000
182 -4.6410 2.00000
183 -4.6332 2.00000
184 -4.6159 2.00000
185 -4.5793 2.00000
186 -4.5588 2.00000
187 -4.5407 2.00000
188 -4.5338 2.00000
189 -4.5320 2.00000
190 -4.5115 2.00000
191 -4.4907 2.00000
192 -4.4387 2.00000
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194 -4.4113 2.00000
195 -4.3980 2.00000
196 -4.3892 2.00000
197 -4.3404 2.00000
198 -4.3309 2.00000
199 -4.3230 2.00000
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201 -4.2420 2.00000
202 -4.2034 2.00000
203 -4.1771 2.00000
204 -4.1550 2.00000
205 -4.1407 2.00000
206 -4.1244 2.00000
207 -4.1094 2.00000
208 -4.0747 2.00000
209 -4.0595 2.00000
210 -4.0405 2.00000
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212 -4.0129 2.00000
213 -3.9728 2.00000
214 -3.9025 2.00000
215 -3.8782 2.00000
216 -3.8611 2.00000
217 -3.8338 2.00000
218 -3.8057 2.00000
219 -3.7782 2.00000
220 -3.7683 2.00000
221 -3.7586 2.00000
222 -3.7260 2.00000
223 -3.7030 2.00000
224 -3.6817 2.00000
225 -3.6555 2.00000
226 -3.6232 2.00000
227 -3.6102 2.00000
228 -3.5883 2.00000
229 -3.5849 2.00000
230 -3.5682 2.00000
231 -3.5575 2.00000
232 -3.5476 2.00000
233 -3.5355 2.00000
234 -3.4810 2.00000
235 -3.4721 2.00000
236 -3.4211 2.00000
237 -3.4097 2.00000
238 -3.4006 2.00000
239 -3.3743 2.00000
240 -3.3650 2.00000
241 -3.3568 2.00000
242 -3.3125 2.00000
243 -3.2952 2.00000
244 -3.2729 2.00000
245 -3.2467 2.00000
246 -3.2122 2.00000
247 -3.1878 2.00000
248 -3.1634 2.00000
249 -3.1530 2.00000
250 -3.1461 2.00000
251 -3.1209 2.00000
252 -3.1037 2.00000
253 -3.0800 2.00000
254 -3.0434 2.00000
255 -3.0201 2.00001
256 -3.0011 2.00001
257 -2.9937 2.00001
258 -2.9619 2.00004
259 -2.9590 2.00004
260 -2.9419 2.00007
261 -2.9305 2.00010
262 -2.8999 2.00023
263 -2.8808 2.00038
264 -2.8552 2.00075
265 -2.8479 2.00089
266 -2.8013 2.00265
267 -2.7516 2.00734
268 -2.7282 2.01125
269 -2.6946 2.01955
270 -2.6614 2.03121
271 -2.6564 2.03323
272 -2.6046 2.05652
273 -2.5552 2.07085
274 -2.5482 2.07078
275 -2.5057 2.04850
276 -2.4898 2.02694
277 -2.4583 1.95517
278 -2.4320 1.86017
279 -2.4060 1.73248
280 -2.3974 1.68295
281 2.6968 -0.00000
282 3.1082 0.00000
283 3.6549 0.00000
284 4.0487 0.00000
285 4.3637 0.00000
286 4.3824 0.00000
287 4.4708 0.00000
288 4.5798 0.00000
289 4.6617 0.00000
290 4.8590 0.00000
291 4.9937 0.00000
292 5.0783 0.00000
293 5.1047 0.00000
294 5.2579 0.00000
295 5.2958 0.00000
296 5.3507 0.00000
297 5.3958 0.00000
298 5.4564 0.00000
299 5.5118 0.00000
300 5.5551 0.00000
301 5.5794 0.00000
302 5.7392 0.00000
303 5.7865 0.00000
304 5.8259 0.00000
305 5.8877 0.00000
306 5.9602 0.00000
307 6.0318 0.00000
308 6.1283 0.00000
309 6.1466 0.00000
310 6.2371 0.00000
311 6.2445 0.00000
312 6.2776 0.00000
313 6.3319 0.00000
314 6.3798 0.00000
315 6.4271 0.00000
316 6.4400 0.00000
317 6.4771 0.00000
318 6.5009 0.00000
319 6.5516 0.00000
320 6.5706 0.00000
321 6.6194 0.00000
322 6.6310 0.00000
323 6.6412 0.00000
324 6.7114 0.00000
325 6.7312 0.00000
326 6.7855 0.00000
327 6.7966 0.00000
328 6.8219 0.00000
329 6.8569 0.00000
330 6.8953 0.00000
331 6.9229 0.00000
332 6.9446 0.00000
333 6.9580 0.00000
334 7.0086 0.00000
335 7.0229 0.00000
336 7.0751 0.00000
337 7.1057 0.00000
338 7.1209 0.00000
339 7.1386 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1754 2.00000
2 -21.7174 2.00000
3 -21.5862 2.00000
4 -21.5280 2.00000
5 -21.4598 2.00000
6 -21.4442 2.00000
7 -21.4030 2.00000
8 -21.3357 2.00000
9 -21.2730 2.00000
10 -21.2592 2.00000
11 -21.2339 2.00000
12 -21.1895 2.00000
13 -21.1518 2.00000
14 -21.1367 2.00000
15 -21.1214 2.00000
16 -21.0772 2.00000
17 -21.0226 2.00000
18 -20.9686 2.00000
19 -20.7939 2.00000
20 -20.7729 2.00000
21 -20.7396 2.00000
22 -20.7179 2.00000
23 -20.6551 2.00000
24 -20.6184 2.00000
25 -20.4965 2.00000
26 -20.4773 2.00000
27 -20.4478 2.00000
28 -20.4250 2.00000
29 -20.4068 2.00000
30 -20.3668 2.00000
31 -20.2701 2.00000
32 -20.2342 2.00000
33 -20.1765 2.00000
34 -20.1717 2.00000
35 -20.1535 2.00000
36 -20.1473 2.00000
37 -20.1198 2.00000
38 -20.0608 2.00000
39 -20.0300 2.00000
40 -20.0129 2.00000
41 -19.9729 2.00000
42 -19.9364 2.00000
43 -19.9084 2.00000
44 -19.8871 2.00000
45 -19.8660 2.00000
46 -19.8520 2.00000
47 -19.8293 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57536.23428 57666.13459-69063.62729 33.36030 287.66751 -223.94914
Hartree 67666.75547 67401.38017-56917.55575 38.54953 278.93665 -107.29457
E(xc) -2611.27304 -2609.21716 -2610.96919 0.90345 -0.07726 -0.51751
Local ************************118089.52270 -46.89726 -567.73471 290.68590
n-local -802.03561 -794.42937 -778.23639 -8.70560 -1.11298 -2.07205
augment 337.12858 330.77843 328.79748 -0.50536 0.23379 2.72623
Kinetic 10562.74566 10460.72873 10427.32434 -10.36474 2.39318 41.27624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4081791 -25.0849539 -41.1469146 6.3403314 0.3061834 0.8550970
in kB -11.0976121 -18.0672283 -29.6357211 4.5665706 0.2205260 0.6158764
external PRESSURE = -19.6001872 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.691E-03 -.298E-03 0.787E-04
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0.228E+02 0.223E+03 -.891E+03 -.291E+02 -.247E+03 0.906E+03 0.634E+01 0.240E+02 -.147E+02 0.460E-03 0.743E-05 0.428E-03
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0.488E+02 0.642E+02 -.180E+03 -.628E+02 -.774E+02 0.165E+03 0.131E+02 0.134E+02 0.174E+02 -.817E-03 0.339E-03 -.157E-02
0.126E+01 -.920E+02 0.655E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.796E-03 0.188E-03 0.313E-04
0.277E+02 0.170E+02 -.389E+03 -.379E+02 -.103E+02 0.402E+03 0.102E+02 -.664E+01 -.122E+02 0.755E-04 0.241E-03 -.152E-02
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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 -.209E-04 0.477E-04 0.235E-03
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-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.489E-04 -.677E-04 0.337E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.517E-04 -.465E-04 0.343E-03
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-.280E+02 0.393E+02 -.284E+02 0.334E+02 -.427E+02 0.237E+02 -.532E+01 0.333E+01 0.466E+01 0.217E-03 -.115E-03 -.239E-03
0.450E+02 0.539E+02 -.943E+02 -.507E+02 -.584E+02 0.909E+02 0.574E+01 0.459E+01 0.340E+01 -.152E-03 0.576E-04 -.286E-05
0.495E+02 -.744E+02 -.147E+03 -.546E+02 0.810E+02 0.147E+03 0.508E+01 -.656E+01 0.386E+00 0.192E-04 0.584E-04 0.116E-03
-.259E+02 0.745E+02 -.160E+03 0.281E+02 -.823E+02 0.160E+03 -.223E+01 0.778E+01 -.332E+00 -.983E-04 -.724E-04 0.284E-03
0.227E+02 -.702E+01 -.193E+03 -.271E+02 0.465E+01 0.199E+03 0.433E+01 0.237E+01 -.637E+01 -.346E-03 -.122E-03 0.421E-03
-.758E+02 -.541E+02 -.162E+03 0.820E+02 0.596E+02 0.163E+03 -.610E+01 -.552E+01 -.120E+01 -.377E-04 -.208E-03 0.246E-03
-.697E+01 -.551E+01 -.196E+03 0.920E+01 0.477E+01 0.204E+03 -.220E+01 0.715E+00 -.801E+01 -.193E-06 -.115E-03 0.166E-03
0.364E+02 -.747E+02 -.205E+03 -.387E+02 0.798E+02 0.212E+03 0.229E+01 -.506E+01 -.650E+01 -.309E-04 0.208E-03 0.577E-03
-----------------------------------------------------------------------------------------------
-.937E+02 -.838E+02 0.473E+02 -.263E-12 -.540E-12 -.247E-11 0.937E+02 0.838E+02 -.472E+02 0.306E-02 -.498E-02 -.448E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.044580 0.006164 0.041572
3.58065 1.22216 7.20237 -0.057285 -0.052771 0.029801
2.95759 0.87614 14.27786 -0.069816 0.000577 0.007115
0.91763 3.88766 3.51309 -0.024845 -0.008397 0.094188
0.84938 3.73618 10.84339 -0.198626 0.284967 -0.637871
3.36384 3.62790 5.36278 0.018447 0.006999 0.076649
3.31895 3.41873 12.58643 -0.000544 0.003673 -0.037010
1.19462 6.16473 8.95528 -0.033907 -0.151402 0.103189
3.63807 6.09720 7.19090 0.027705 0.019368 0.109253
3.06949 5.83367 14.37124 0.037926 0.044332 0.004613
1.04515 8.74535 3.44062 0.021689 -0.006142 0.100613
0.79931 8.55019 10.86674 0.164724 0.017887 -0.078592
3.44327 8.50887 5.35962 -0.006073 -0.041353 0.108265
3.29960 8.20906 12.61562 -0.019564 -0.016199 0.033721
6.02722 1.70194 9.06670 0.053606 -0.093819 -0.215178
8.41137 0.97806 7.22696 0.066221 0.005339 0.014432
7.90304 1.20531 14.46265 0.062584 0.000261 -0.034024
5.75312 3.60997 3.48643 0.012256 0.015376 0.093958
5.78579 4.15253 10.80634 -0.190757 0.882463 -0.316528
8.19149 3.40094 5.38287 0.024235 0.004731 0.094237
8.10393 3.45352 12.56288 -0.018286 -0.023021 0.002149
6.09912 6.62892 9.02959 -0.065464 -0.058101 0.128765
8.47371 5.90592 7.15372 -0.011795 0.033101 0.087307
7.94038 6.42611 15.31641 -0.002674 -0.035030 0.013195
5.82431 8.48726 3.46446 -0.003238 0.014534 0.094075
5.68854 9.02657 10.85883 0.348806 -0.641676 0.528991
8.28989 8.29991 5.31138 0.006589 -0.007972 0.134329
8.12763 8.35104 12.77848 0.023470 0.035715 -0.011061
9.39470 3.80252 15.24116 0.026550 -0.018387 0.000946
5.28885 2.13728 15.31195 -0.020135 0.047959 0.094197
6.10767 4.71238 16.92892 0.044291 -0.056384 -0.043200
0.63546 0.18203 2.42785 -0.013370 -0.007402 -0.033394
0.73207 0.31376 10.27931 -0.134307 0.041994 -0.145798
2.87554 2.37976 6.29488 -0.006707 0.044454 -0.024978
2.98239 1.84124 12.95047 0.016486 -0.018118 0.012308
1.44258 2.65182 2.52740 0.006938 0.005460 -0.044051
1.45982 2.72874 9.72879 -0.027110 -0.070867 -0.040119
4.01271 4.80434 6.28263 0.006828 -0.111105 -0.061507
3.43200 4.31222 13.94687 0.002664 0.006146 0.020423
4.47080 3.04400 4.31939 0.059991 -0.023018 -0.055519
4.30768 3.68722 11.26732 -0.509502 -0.672023 1.366391
2.10813 4.27747 4.56105 -0.072461 0.019016 -0.059449
1.86501 3.95634 12.05504 -0.012377 -0.003062 -0.008485
2.54297 0.71836 8.35384 0.044280 0.000793 -0.030351
1.46209 0.73167 14.91884 -0.001820 -0.012836 -0.031918
0.07447 1.44374 7.88135 -0.020439 0.031169 -0.048621
8.72568 2.27245 15.41677 -0.019828 0.001084 -0.004112
0.43282 5.10407 2.57692 0.003065 -0.001056 -0.021743
0.62879 5.16990 10.11027 -0.217079 0.100223 -0.312056
2.94232 7.26556 6.29074 -0.024233 0.084362 -0.070139
3.60577 6.70322 13.09198 -0.006357 -0.008763 0.026821
1.55355 7.46494 2.50534 0.000650 -0.013794 -0.035880
1.34154 7.61766 9.66182 -0.020368 0.083535 0.084067
4.04763 9.70253 6.29233 0.017210 -0.064895 -0.047590
3.62549 9.19848 13.86983 0.011489 -0.041113 -0.027302
4.58206 7.92083 4.35471 0.066357 0.006897 -0.047640
4.22387 8.51366 11.33720 0.436749 0.315472 -0.548798
2.21342 9.14452 4.50882 -0.072171 0.020236 -0.060146
1.75318 8.48387 12.18222 0.040649 -0.006856 0.020788
2.63791 5.65983 8.40368 0.018210 0.020356 -0.053173
0.21787 6.29261 7.66720 0.007458 0.045643 -0.049687
9.09225 5.32763 15.86793 0.009716 0.000868 -0.001644
5.37499 9.65934 2.45523 0.032456 -0.019901 -0.030634
5.54627 0.81586 10.35004 0.083020 -0.041019 0.232687
7.90330 1.93310 6.01566 -0.023486 0.066494 -0.034352
7.60132 1.96379 13.03485 -0.002841 0.018601 -0.011598
6.27660 2.34148 2.54339 -0.003176 -0.009244 -0.037337
6.35765 3.19769 9.61702 0.058943 -0.045360 0.196735
8.50401 4.36893 6.64983 -0.002447 -0.108948 -0.089091
8.90727 4.20239 13.73578 0.017155 0.014964 0.016462
9.43985 3.24281 4.36181 0.097334 -0.017621 -0.078756
9.16057 3.21527 11.41894 1.102502 -0.292896 -1.727891
6.91752 3.98328 4.56456 -0.073757 0.021206 -0.056361
6.81758 4.26455 12.05928 -0.012153 0.006865 -0.003924
7.33201 0.98390 8.43668 -0.098417 0.031446 0.059481
6.49456 0.97531 15.28421 0.006003 -0.040803 0.004955
4.89063 1.84584 7.92346 0.036039 0.016992 0.047361
3.82791 1.45976 15.54116 0.026985 -0.007663 0.016154
5.33828 4.79881 2.48351 0.016366 0.010190 -0.050665
5.66636 5.67604 10.26968 -0.180767 0.022335 -0.320261
7.98832 6.81285 5.89714 -0.018675 0.074545 -0.068905
8.01030 7.01684 13.76048 0.003904 0.008161 -0.002185
6.31671 7.20436 2.52549 0.008202 -0.000528 -0.032336
6.25662 8.12866 9.63391 -0.012772 0.112182 -0.054412
8.60621 9.23844 6.60336 0.006027 -0.079405 -0.065577
8.60483 9.54538 13.91737 -0.008271 0.011571 -0.008768
9.53717 8.16664 4.29089 0.095532 -0.003879 -0.076142
9.06503 8.10797 11.39279 -0.945662 0.203695 1.982989
7.01990 8.89665 4.49628 -0.082946 0.053109 -0.079550
6.69433 8.85891 12.17107 -0.002840 0.002985 0.002671
7.50172 6.09504 8.43550 0.006730 -0.018252 -0.032817
6.55612 5.59712 15.60284 -0.002473 -0.030662 0.021981
5.00684 6.67406 7.83667 -0.035121 0.013944 -0.086123
3.89505 6.03608 15.75456 0.016261 -0.037157 -0.103307
5.48286 3.28736 16.42303 0.039637 -0.006525 -0.013157
5.28711 2.71510 13.76852 -0.013328 0.033533 -0.038516
8.13276 7.64754 16.39489 0.035446 0.005096 0.022887
1.18034 3.57598 15.73540 -0.028396 -0.013338 -0.008362
1.52216 6.33742 14.54613 0.005430 0.005120 -0.006224
7.41042 4.24195 17.83675 0.003637 -0.018266 -0.009846
5.10631 5.53591 17.94971 -0.000707 0.006782 -0.044020
0.94317 1.12583 2.52410 -0.000770 -0.005055 0.006106
1.88421 2.93589 1.71068 0.006988 -0.012246 0.020231
0.87289 5.99837 2.57787 -0.000338 -0.007879 0.011586
1.98471 7.71363 1.67129 0.001206 -0.009622 0.035101
5.71013 0.85173 2.54231 0.001217 -0.014272 -0.011636
6.65283 2.60701 1.68821 0.002083 -0.006519 0.025788
5.71277 5.72099 2.54868 0.005521 -0.006661 0.009024
6.70632 7.45709 1.67235 0.008003 -0.011953 0.031664
5.96882 2.28306 13.20732 0.037554 0.004794 -0.022847
0.78242 0.17633 14.48510 0.031634 0.028277 0.010034
7.52693 8.40340 16.32282 -0.004981 0.032782 0.005054
1.42855 2.62755 15.76157 -0.001323 0.021690 -0.002527
1.01690 6.03395 15.32714 -0.021976 0.002347 -0.007846
8.10515 4.90833 17.96543 0.047977 -0.014895 -0.007817
5.38533 5.43616 18.87331 0.027944 -0.021219 0.084956
3.61097 6.61845 16.46867 -0.052234 0.086493 0.091091
-----------------------------------------------------------------------------------
total drift: -0.017267 -0.027961 0.026375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5992455832 eV
energy without entropy= -846.7504059999 energy(sigma->0) = -846.64963239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.114
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.608 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 0.992 0.507 2.131
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.529 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.010
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 0.885 0.426 1.909
29 0.622 0.948 0.466 2.036
30 0.625 0.973 0.493 2.092
31 0.621 0.950 0.470 2.042
32 1.239 2.973 0.009 4.220
33 1.232 3.000 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 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 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.007 4.237
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 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
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 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
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 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
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 1.239 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.979 0.010 4.230
95 1.228 3.000 0.005 4.233
96 1.247 2.978 0.011 4.235
97 1.243 2.955 0.011 4.209
98 1.247 2.955 0.011 4.212
99 1.245 2.958 0.010 4.214
100 1.244 2.954 0.011 4.209
101 1.247 2.949 0.011 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.153 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 0.160
116 0.155 0.006 0.000 0.161
117 0.154 0.006 0.000 0.160
--------------------------------------------------
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): 1078.810
User time (sec): 879.765
System time (sec): 199.045
Elapsed time (sec): 1079.178
Maximum memory used (kb): 947576.
Average memory used (kb): N/A
Minor page faults: 335181
Major page faults: 0
Voluntary context switches: 24771