./iterations/neb0_image09_iter25_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 03:49:03
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 0.305 0.090 0.609- 55 1.62 45 1.64 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.538- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.599 0.615- 39 1.62 99 1.63 51 1.64 94 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 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.657 0.653- 92 1.64 97 1.64 82 1.66 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.544 0.218 0.654- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.64 100 1.64 92 1.66 101 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 0.307 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 0.354 0.443 0.596- 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 1.68
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.192 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.64
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 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 0.375 0.689 0.561- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.573 0.664- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.675- 117 0.96 10 1.64
95 0.561 0.337 0.701- 30 1.61 31 1.64
96 0.544 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.159 0.651 0.622- 114 0.98 10 1.63
100 0.757 0.434 0.760- 115 0.97 31 1.64
101 0.525 0.572 0.766- 116 0.99 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.501 0.766- 100 0.97
116 0.551 0.557 0.807- 101 0.99
117 0.372 0.685 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
0.304574570 0.089573780 0.609429860
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341157740 0.351746640 0.537749080
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317762070 0.598835320 0.614680560
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339471260 0.841129340 0.538678560
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812169680 0.122095220 0.616728470
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831644010 0.353844660 0.536196450
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814063770 0.657181460 0.653131300
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834552190 0.856394940 0.545281270
0.964473840 0.388885210 0.650521630
0.544498870 0.217804770 0.653521370
0.625097420 0.484021150 0.721620270
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307446800 0.189406740 0.553002500
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354103030 0.442715810 0.596038270
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191629700 0.405938850 0.514758710
0.260968990 0.073721060 0.356579720
0.150899650 0.075518650 0.636838030
0.007642540 0.148162020 0.336411780
0.895742940 0.231736170 0.657687750
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374684390 0.688508640 0.560527390
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371833060 0.943163630 0.592038110
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180757780 0.867805290 0.519839260
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933259860 0.545756540 0.677129180
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781163200 0.200230150 0.555829730
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914325010 0.430353540 0.586340210
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699693970 0.437312120 0.514761920
0.752439570 0.100971920 0.360115750
0.667530150 0.097333330 0.651746440
0.501895550 0.189427200 0.338209490
0.395221980 0.147641610 0.663374880
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823753950 0.718851220 0.586986270
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885303350 0.978780820 0.593449320
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687266410 0.908867590 0.519521220
0.769855280 0.625497020 0.360065400
0.671189510 0.572691010 0.664407060
0.513820880 0.684917630 0.334504850
0.399341350 0.619150090 0.675215230
0.561438860 0.336920620 0.700573930
0.544496230 0.277234030 0.587697750
0.831635960 0.782230130 0.699345140
0.120903190 0.364931400 0.671860520
0.159218920 0.650711640 0.621747000
0.756831070 0.434084380 0.760112140
0.525484690 0.572124920 0.766172840
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
0.613821470 0.233044560 0.563320620
0.081271770 0.018390440 0.618362780
0.770306770 0.860324690 0.695470290
0.145892080 0.267414430 0.672642470
0.106439200 0.617637680 0.654513560
0.829130910 0.500948540 0.766279070
0.551326700 0.557479950 0.806622540
0.372147380 0.684961780 0.703454850
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
0.30457457 0.08957378 0.60942986
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34115774 0.35174664 0.53774908
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31776207 0.59883532 0.61468056
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33947126 0.84112934 0.53867856
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81216968 0.12209522 0.61672847
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83164401 0.35384466 0.53619645
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81406377 0.65718146 0.65313130
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83455219 0.85639494 0.54528127
0.96447384 0.38888521 0.65052163
0.54449887 0.21780477 0.65352137
0.62509742 0.48402115 0.72162027
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30744680 0.18940674 0.55300250
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35410303 0.44271581 0.59603827
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19162970 0.40593885 0.51475871
0.26096899 0.07372106 0.35657972
0.15089965 0.07551865 0.63683803
0.00764254 0.14816202 0.33641178
0.89574294 0.23173617 0.65768775
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37468439 0.68850864 0.56052739
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37183306 0.94316363 0.59203811
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18075778 0.86780529 0.51983926
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93325986 0.54575654 0.67712918
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78116320 0.20023015 0.55582973
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91432501 0.43035354 0.58634021
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69969397 0.43731212 0.51476192
0.75243957 0.10097192 0.36011575
0.66753015 0.09733333 0.65174644
0.50189555 0.18942720 0.33820949
0.39522198 0.14764161 0.66337488
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82375395 0.71885122 0.58698627
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88530335 0.97878082 0.59344932
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68726641 0.90886759 0.51952122
0.76985528 0.62549702 0.36006540
0.67118951 0.57269101 0.66440706
0.51382088 0.68491763 0.33450485
0.39934135 0.61915009 0.67521523
0.56143886 0.33692062 0.70057393
0.54449623 0.27723403 0.58769775
0.83163596 0.78223013 0.69934514
0.12090319 0.36493140 0.67186052
0.15921892 0.65071164 0.62174700
0.75683107 0.43408438 0.76011214
0.52548469 0.57212492 0.76617284
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
0.61382147 0.23304456 0.56332062
0.08127177 0.01839044 0.61836278
0.77030677 0.86032469 0.69547029
0.14589208 0.26741443 0.67264247
0.10643920 0.61763768 0.65451356
0.82913091 0.50094854 0.76627907
0.55132670 0.55747995 0.80662254
0.37214738 0.68496178 0.70345485
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96787207 0.87283558 14.27752774
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32435019 3.42753182 12.59821337
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09637529 5.83524299 14.40053946
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30791659 8.19623345 12.61998893
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91404126 1.18973489 14.44851724
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10380536 3.44797560 12.56183885
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93249788 6.40378644 15.30135109
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13214360 8.34498634 12.77467510
9.39814173 3.78942193 15.24021258
5.30577123 2.12235938 15.31048953
6.09114929 4.71645697 16.90588877
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99586000 1.84563988 12.95556561
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45049324 4.31396452 13.96379386
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86730112 3.95559805 12.05960234
2.54296535 0.71836160 8.35383557
1.47041448 0.73587789 14.91963758
0.07447136 1.44373813 7.88134753
8.72840585 2.25811140 15.40809815
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.65104460 6.70904851 13.13185632
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62326032 9.19048822 13.87007939
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76136165 8.45617244 12.17862783
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09398272 5.31802637 15.86356575
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61190419 1.95110666 13.02180105
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90947548 4.19350261 13.73659081
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81804195 4.26130924 12.05967754
7.33201195 0.98390270 8.43667655
6.50462739 0.94844711 15.26890704
4.89063085 1.84583925 7.92346370
3.85116944 1.43866709 15.54133441
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02692209 7.00471632 13.75172650
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62667914 9.53755352 13.90314077
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69694382 8.85629663 12.17117690
7.50171620 6.09504312 8.43549697
6.54028537 5.58048446 15.56551599
5.00683508 6.67405656 7.83667258
3.89130990 6.03319660 15.81872634
5.47083991 3.28306234 16.41282185
5.30574550 2.70145710 13.76839482
8.10372692 7.62230070 16.38403415
1.17811937 3.55600834 15.74013327
1.55148011 6.34074245 14.56608976
7.37480413 4.22985711 17.80766398
5.12049097 5.57496830 17.94965212
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
5.98127283 2.27086077 13.19729522
0.79193813 0.17920233 14.48680533
7.50611567 8.38327908 16.29325540
1.42161911 2.60577178 15.75845254
1.03717763 6.01845920 15.33373424
8.07931691 4.88140288 17.95214084
5.37230379 5.43226303 18.89729475
3.62632316 6.67448677 16.48031512
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1351
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235861E+04 (-0.2386195E+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 = 46153.87992311
-Hartree energ DENC = -76261.27846614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85309609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01564892
eigenvalues EBANDS = -1929.66914959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.86096879 eV
energy without entropy = 4235.84531987 energy(sigma->0) = 4235.85575249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662359E+04 (-0.4561840E+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 = 46153.87992311
-Hartree energ DENC = -76261.27846614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85309609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01301352
eigenvalues EBANDS = -6592.02514640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.49766343 eV
energy without entropy = -426.51067695 energy(sigma->0) = -426.50200127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162715E+03 (-0.5140712E+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 = 46153.87992311
-Hartree energ DENC = -76261.27846614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85309609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18088354
eigenvalues EBANDS = -7108.46449010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.76913711 eV
energy without entropy = -942.95002065 energy(sigma->0) = -942.82943162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238067E+02 (-0.1233504E+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 = 46153.87992311
-Hartree energ DENC = -76261.27846614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85309609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18634204
eigenvalues EBANDS = -7120.85062078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.14980928 eV
energy without entropy = -955.33615132 energy(sigma->0) = -955.21192330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4080630E+00 (-0.4075260E+00)
number of electron 560.0000434 magnetization
augmentation part 51.8742960 magnetization
Broyden mixing:
rms(total) = 0.81216E+01 rms(broyden)= 0.81160E+01
rms(prec ) = 0.84342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -76261.27846614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85309609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18591314
eigenvalues EBANDS = -7121.25825491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.55787231 eV
energy without entropy = -955.74378545 energy(sigma->0) = -955.61984336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079544E+03 (-0.4710655E+02)
number of electron 560.0000359 magnetization
augmentation part 42.2360830 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -77586.69127855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.68028130
PAW double counting = 45886.91378786 -45490.26706961
entropy T*S EENTRO = 0.06753892
eigenvalues EBANDS = -5747.90379104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.60343702 eV
energy without entropy = -847.67097595 energy(sigma->0) = -847.62595000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5694483E+00 (-0.1474526E+01)
number of electron 560.0000356 magnetization
augmentation part 41.5504148 magnetization
Broyden mixing:
rms(total) = 0.14762E+01 rms(broyden)= 0.14760E+01
rms(prec ) = 0.15067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
1.2824 1.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -77805.02931293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.81219026
PAW double counting = 65485.18143226 -65088.20851915
entropy T*S EENTRO = 0.11211633
eigenvalues EBANDS = -5540.49898957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03398870 eV
energy without entropy = -847.14610504 energy(sigma->0) = -847.07136081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.3323483E+00 (-0.1877984E+00)
number of electron 560.0000362 magnetization
augmentation part 41.7688413 magnetization
Broyden mixing:
rms(total) = 0.61128E+00 rms(broyden)= 0.61119E+00
rms(prec ) = 0.63010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
1.0681 1.0681 2.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -77918.96931138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.82372826
PAW double counting = 75744.72468741 -75347.77278051
entropy T*S EENTRO = 0.04557611
eigenvalues EBANDS = -5430.15063442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70164042 eV
energy without entropy = -846.74721653 energy(sigma->0) = -846.71683246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.9097406E-01 (-0.7288174E-01)
number of electron 560.0000361 magnetization
augmentation part 41.6978812 magnetization
Broyden mixing:
rms(total) = 0.14897E+00 rms(broyden)= 0.14868E+00
rms(prec ) = 0.16446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
2.4566 1.1234 1.1234 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78038.73982551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.01943629
PAW double counting = 82867.78273829 -82471.38439825
entropy T*S EENTRO = 0.05709673
eigenvalues EBANDS = -5314.94280801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61066636 eV
energy without entropy = -846.66776309 energy(sigma->0) = -846.62969861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.4656046E-02 (-0.1632662E-01)
number of electron 560.0000360 magnetization
augmentation part 41.6651432 magnetization
Broyden mixing:
rms(total) = 0.12062E+00 rms(broyden)= 0.12012E+00
rms(prec ) = 0.13379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
2.5010 1.2486 1.0741 0.6941 0.6870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78064.87639032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95162199
PAW double counting = 83152.81238032 -82756.42813866
entropy T*S EENTRO = 0.05957365
eigenvalues EBANDS = -5289.72215139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60601032 eV
energy without entropy = -846.66558396 energy(sigma->0) = -846.62586820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.2580135E-01 (-0.3772448E-02)
number of electron 560.0000361 magnetization
augmentation part 41.6609168 magnetization
Broyden mixing:
rms(total) = 0.78721E-01 rms(broyden)= 0.78439E-01
rms(prec ) = 0.94345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
2.5009 1.5227 1.0045 0.7969 0.7969 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78077.86766444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17963497
PAW double counting = 83079.13151972 -82682.70868731
entropy T*S EENTRO = 0.08951680
eigenvalues EBANDS = -5277.00162280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58020897 eV
energy without entropy = -846.66972576 energy(sigma->0) = -846.61004790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) : 0.2153836E-01 (-0.2456927E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6623739 magnetization
Broyden mixing:
rms(total) = 0.68326E-01 rms(broyden)= 0.68001E-01
rms(prec ) = 0.85573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.5002 2.0431 1.0299 1.0299 0.9505 0.4504 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78089.41211661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29794374
PAW double counting = 82832.12321451 -82435.64829232
entropy T*S EENTRO = 0.12582423
eigenvalues EBANDS = -5265.64233825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55867060 eV
energy without entropy = -846.68449483 energy(sigma->0) = -846.60061201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) : 0.7240035E-03 (-0.1148175E-01)
number of electron 560.0000358 magnetization
augmentation part 41.6630572 magnetization
Broyden mixing:
rms(total) = 0.11247E+00 rms(broyden)= 0.11180E+00
rms(prec ) = 0.13595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.5543 1.7160 1.0841 1.0841 1.0355 0.4300 0.4300 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78098.63754817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40513256
PAW double counting = 82619.16886299 -82222.64220922
entropy T*S EENTRO = 0.13362953
eigenvalues EBANDS = -5256.58290838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55794660 eV
energy without entropy = -846.69157613 energy(sigma->0) = -846.60248978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.1425505E-01 (-0.9577594E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6635063 magnetization
Broyden mixing:
rms(total) = 0.33352E-01 rms(broyden)= 0.32145E-01
rms(prec ) = 0.48354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
2.5513 1.8280 1.1414 1.1414 1.0299 0.8442 0.4481 0.4481 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78104.19074535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44938322
PAW double counting = 82669.31231280 -82272.78174809
entropy T*S EENTRO = 0.13310687
eigenvalues EBANDS = -5251.06309510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54369155 eV
energy without entropy = -846.67679842 energy(sigma->0) = -846.58806050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.2297843E-02 (-0.1492141E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6634187 magnetization
Broyden mixing:
rms(total) = 0.24695E-01 rms(broyden)= 0.24590E-01
rms(prec ) = 0.34340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
2.5807 2.0246 1.1473 1.1473 1.0503 0.8921 0.8921 0.4361 0.4361 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78114.98656770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52562190
PAW double counting = 82565.07730525 -82168.52131780
entropy T*S EENTRO = 0.13827206
eigenvalues EBANDS = -5240.37180152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54139370 eV
energy without entropy = -846.67966576 energy(sigma->0) = -846.58748439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6489836E-03 (-0.1024640E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6602155 magnetization
Broyden mixing:
rms(total) = 0.22344E-01 rms(broyden)= 0.22274E-01
rms(prec ) = 0.30319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
2.6360 2.6360 1.1217 1.1217 1.0624 1.0624 0.7084 0.7084 0.4296 0.4296
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78125.79818491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59653548
PAW double counting = 82474.15895922 -82077.57922170
entropy T*S EENTRO = 0.14033400
eigenvalues EBANDS = -5229.65626090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54074472 eV
energy without entropy = -846.68107872 energy(sigma->0) = -846.58752272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) :-0.2294067E-02 (-0.8857765E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6597667 magnetization
Broyden mixing:
rms(total) = 0.40963E-01 rms(broyden)= 0.40840E-01
rms(prec ) = 0.54490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
2.6114 2.6114 1.3746 1.3746 1.0530 1.0530 0.7977 0.7977 0.4320 0.4320
0.3843 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78135.85783287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64098156
PAW double counting = 82366.33042736 -81969.72532163
entropy T*S EENTRO = 0.14442011
eigenvalues EBANDS = -5219.67280741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54303879 eV
energy without entropy = -846.68745889 energy(sigma->0) = -846.59117882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1255610E-02 (-0.6412146E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6606501 magnetization
Broyden mixing:
rms(total) = 0.15071E-01 rms(broyden)= 0.14825E-01
rms(prec ) = 0.19813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
2.6326 2.4776 1.6632 1.6632 1.0384 1.0384 0.8423 0.8423 0.6862 0.4345
0.4345 0.3915 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78140.66934223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64463942
PAW double counting = 82384.95819461 -81988.34963522
entropy T*S EENTRO = 0.14326093
eigenvalues EBANDS = -5214.86599480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54178318 eV
energy without entropy = -846.68504411 energy(sigma->0) = -846.58953682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3264948E-02 (-0.3409201E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6607865 magnetization
Broyden mixing:
rms(total) = 0.18831E-01 rms(broyden)= 0.18619E-01
rms(prec ) = 0.24825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.8520 2.5014 1.4328 1.4328 1.0803 1.0803 0.9918 0.9918 0.6793 0.6793
0.4300 0.4300 0.4004 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78148.64919392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66590856
PAW double counting = 82410.78908687 -82014.17849999
entropy T*S EENTRO = 0.14437125
eigenvalues EBANDS = -5206.91381498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54504813 eV
energy without entropy = -846.68941938 energy(sigma->0) = -846.59317188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1655873E-02 (-0.2100350E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6613848 magnetization
Broyden mixing:
rms(total) = 0.12169E-01 rms(broyden)= 0.12145E-01
rms(prec ) = 0.15382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
3.3034 2.5277 1.5578 1.4619 1.4619 1.0136 0.9704 0.8413 0.8413 0.6172
0.6172 0.4324 0.4324 0.3977 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78153.59019897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68386803
PAW double counting = 82411.38364926 -82014.77070730
entropy T*S EENTRO = 0.14615046
eigenvalues EBANDS = -5201.99655957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54670400 eV
energy without entropy = -846.69285446 energy(sigma->0) = -846.59542082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.2239879E-02 (-0.1363480E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6602592 magnetization
Broyden mixing:
rms(total) = 0.74047E-02 rms(broyden)= 0.72916E-02
rms(prec ) = 0.91723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
3.9948 2.5657 1.6396 1.6396 1.4903 1.0944 0.8834 0.8834 0.7992 0.7992
0.6556 0.6556 0.4320 0.4320 0.3912 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78157.97053437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70064731
PAW double counting = 82411.92318449 -82015.30933239
entropy T*S EENTRO = 0.14636042
eigenvalues EBANDS = -5197.63636343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54894388 eV
energy without entropy = -846.69530430 energy(sigma->0) = -846.59773069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2276798E-02 (-0.7708046E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6603037 magnetization
Broyden mixing:
rms(total) = 0.11085E-01 rms(broyden)= 0.11043E-01
rms(prec ) = 0.14509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
4.7203 2.5892 2.0259 1.4909 1.4909 1.0894 1.0894 1.0896 0.7816 0.7816
0.8036 0.5954 0.5954 0.4321 0.4321 0.3959 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78161.96282945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70790237
PAW double counting = 82418.35416500 -82021.73884930
entropy T*S EENTRO = 0.14691731
eigenvalues EBANDS = -5193.65562070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55122068 eV
energy without entropy = -846.69813798 energy(sigma->0) = -846.60019311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.9711520E-03 (-0.5087602E-04)
number of electron 560.0000360 magnetization
augmentation part 41.6601422 magnetization
Broyden mixing:
rms(total) = 0.53828E-02 rms(broyden)= 0.53483E-02
rms(prec ) = 0.65749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
5.4648 2.6663 2.2515 1.6410 1.6410 1.1176 1.1176 1.0237 0.8402 0.8402
0.7567 0.7567 0.5650 0.5650 0.4324 0.4324 0.3951 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78163.61953186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71003905
PAW double counting = 82432.67912350 -82036.06693357
entropy T*S EENTRO = 0.14650467
eigenvalues EBANDS = -5191.99848772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55219183 eV
energy without entropy = -846.69869650 energy(sigma->0) = -846.60102672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9321971E-03 (-0.2376928E-04)
number of electron 560.0000360 magnetization
augmentation part 41.6596763 magnetization
Broyden mixing:
rms(total) = 0.47574E-02 rms(broyden)= 0.47517E-02
rms(prec ) = 0.65339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
5.8795 2.6442 2.5259 1.5227 1.5227 1.2001 0.8404 0.8404 0.8985 0.8985
0.9142 0.9142 0.6868 0.6868 0.4324 0.4324 0.2379 0.3958 0.4754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78165.15387645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71378177
PAW double counting = 82444.22712884 -82047.61867177
entropy T*S EENTRO = 0.14670671
eigenvalues EBANDS = -5190.46528723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55312403 eV
energy without entropy = -846.69983073 energy(sigma->0) = -846.60202626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.2496939E-03 (-0.6321818E-05)
number of electron 560.0000360 magnetization
augmentation part 41.6598927 magnetization
Broyden mixing:
rms(total) = 0.26554E-02 rms(broyden)= 0.26432E-02
rms(prec ) = 0.36217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
6.2588 2.8676 2.5746 1.5668 1.5668 1.5056 1.0724 1.0724 0.8426 0.8426
1.0139 0.8113 0.8113 0.6660 0.6660 0.4324 0.4324 0.2379 0.4891 0.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78165.43133576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71087372
PAW double counting = 82447.96205126 -82051.35384430
entropy T*S EENTRO = 0.14653277
eigenvalues EBANDS = -5190.18474549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55337372 eV
energy without entropy = -846.69990649 energy(sigma->0) = -846.60221798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.3146382E-03 (-0.1505989E-04)
number of electron 560.0000360 magnetization
augmentation part 41.6600783 magnetization
Broyden mixing:
rms(total) = 0.24808E-02 rms(broyden)= 0.24276E-02
rms(prec ) = 0.30978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
6.8059 3.0059 2.3473 2.3473 1.6127 1.6127 0.8482 0.8482 1.0315 1.0315
0.8805 0.8805 0.8540 0.7457 0.7457 0.4324 0.4324 0.5461 0.5461 0.2379
0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78165.74124872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70802758
PAW double counting = 82448.04949457 -82051.44131656
entropy T*S EENTRO = 0.14619993
eigenvalues EBANDS = -5189.87193926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55368836 eV
energy without entropy = -846.69988829 energy(sigma->0) = -846.60242167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.1673534E-03 (-0.3139375E-05)
number of electron 560.0000360 magnetization
augmentation part 41.6602224 magnetization
Broyden mixing:
rms(total) = 0.23012E-02 rms(broyden)= 0.22985E-02
rms(prec ) = 0.29516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
6.9464 3.1073 2.3622 2.3622 1.6090 1.6090 1.0509 1.0509 1.0126 1.0126
0.7850 0.7850 0.8789 0.7727 0.7727 0.7043 0.7043 0.4324 0.4324 0.2379
0.5090 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78166.00359110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70811228
PAW double counting = 82445.03371089 -82048.42554598
entropy T*S EENTRO = 0.14622654
eigenvalues EBANDS = -5189.60986245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55385571 eV
energy without entropy = -846.70008225 energy(sigma->0) = -846.60259789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3594479E-04 (-0.7274104E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6600885 magnetization
Broyden mixing:
rms(total) = 0.17149E-02 rms(broyden)= 0.17146E-02
rms(prec ) = 0.22453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
7.1909 3.1914 2.5414 2.0270 2.0270 1.3392 1.3392 1.1930 1.1930 1.1564
1.0447 0.8139 0.8139 0.8201 0.8201 0.7102 0.7102 0.5988 0.4324 0.4324
0.2379 0.5265 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78166.03593252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70938358
PAW double counting = 82445.04526331 -82048.43744145
entropy T*S EENTRO = 0.14623647
eigenvalues EBANDS = -5189.57849515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55389166 eV
energy without entropy = -846.70012813 energy(sigma->0) = -846.60263715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3739335E-04 (-0.8966307E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6600445 magnetization
Broyden mixing:
rms(total) = 0.96090E-03 rms(broyden)= 0.95739E-03
rms(prec ) = 0.12683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
7.7297 3.3531 2.7340 2.4336 2.0887 1.4136 1.4136 1.1789 1.1789 1.0512
1.0512 0.8146 0.8146 0.8816 0.8816 0.7215 0.7215 0.2379 0.4324 0.4324
0.6985 0.6278 0.3955 0.5230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78166.12507891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71012912
PAW double counting = 82445.14477613 -82048.53686068
entropy T*S EENTRO = 0.14629459
eigenvalues EBANDS = -5189.49028340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55392905 eV
energy without entropy = -846.70022364 energy(sigma->0) = -846.60269391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1936177E-04 (-0.5015210E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6600253 magnetization
Broyden mixing:
rms(total) = 0.35675E-03 rms(broyden)= 0.34554E-03
rms(prec ) = 0.43787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
7.8469 3.5126 2.6373 2.6373 1.8885 1.4101 1.4101 1.3291 1.3291 1.0713
1.0713 0.8180 0.8180 0.9321 0.8103 0.8103 0.7367 0.7367 0.2379 0.4324
0.4324 0.7410 0.6427 0.3955 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78166.16499145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71043302
PAW double counting = 82444.62446473 -82048.01639492
entropy T*S EENTRO = 0.14629868
eigenvalues EBANDS = -5189.45085257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55394841 eV
energy without entropy = -846.70024709 energy(sigma->0) = -846.60271464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5092414E-05 (-0.2139070E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6600253 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.87992311
-Hartree energ DENC = -78166.16937620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71032220
PAW double counting = 82444.56897442 -82047.96089795
entropy T*S EENTRO = 0.14629982
eigenvalues EBANDS = -5189.44636989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55395350 eV
energy without entropy = -846.70025332 energy(sigma->0) = -846.60272011
--------------------------------------------------------------------------------------------------------
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 -90.0894 2 -90.1055 3 -90.1457 4 -89.9157 5 -89.9744
6 -90.1007 7 -90.2917 8 -90.0420 9 -90.0617 10 -89.6660
11 -89.9153 12 -90.2255 13 -90.0988 14 -90.0244 15 -90.2143
16 -90.0657 17 -90.9599 18 -89.9197 19 -90.1783 20 -90.0690
21 -90.2492 22 -90.0120 23 -89.9938 24 -90.5297 25 -89.9205
26 -90.3406 27 -90.0804 28 -91.0677 29 -90.6571 30 -90.3874
31 -90.1478 32 -75.4700 33 -76.0894 34 -75.9804 35 -76.0222
36 -76.4651 37 -75.9334 38 -75.9761 39 -75.6911 40 -75.9812
41 -76.1084 42 -76.0028 43 -75.7262 44 -75.9653 45 -76.2425
46 -75.9389 47 -76.4827 48 -75.4524 49 -75.9379 50 -75.9364
51 -75.8549 52 -76.4517 53 -76.0512 54 -75.9928 55 -76.1088
56 -75.9890 57 -76.0980 58 -75.9990 59 -76.1541 60 -75.9356
61 -75.9052 62 -76.3437 63 -75.4584 64 -76.2564 65 -75.9419
66 -76.6972 67 -76.4983 68 -76.1964 69 -75.9431 70 -76.3934
71 -76.0011 72 -76.1908 73 -75.9947 74 -76.3395 75 -76.0083
76 -76.5121 77 -76.0578 78 -76.1747 79 -75.4565 80 -75.8790
81 -75.9239 82 -76.3862 83 -76.5028 84 -75.9906 85 -75.9717
86 -76.7387 87 -76.0112 88 -76.3279 89 -76.0074 90 -76.2414
91 -75.9462 92 -76.0508 93 -75.9599 94 -75.7708 95 -76.2459
96 -76.1847 97 -76.1371 98 -76.1522 99 -75.7367 100 -75.8690
101 -75.8681 102 -38.9499 103 -40.6965 104 -38.9630 105 -40.6749
106 -38.9322 107 -40.7242 108 -38.9506 109 -40.7295 110 -40.1883
111 -40.2133 112 -40.4047 113 -39.9949 114 -39.7587 115 -40.1926
116 -39.9808 117 -40.1688
E-fermi : -2.2998 XC(G=0): -6.1322 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1973 2.00000
2 -21.6778 2.00000
3 -21.6167 2.00000
4 -21.5216 2.00000
5 -21.4973 2.00000
6 -21.3809 2.00000
7 -21.3690 2.00000
8 -21.3413 2.00000
9 -21.3111 2.00000
10 -21.2763 2.00000
11 -21.2646 2.00000
12 -21.2462 2.00000
13 -21.1740 2.00000
14 -21.1045 2.00000
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35 -20.1118 2.00000
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100 -8.5638 2.00000
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104 -8.3628 2.00000
105 -8.2971 2.00000
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148 -5.5890 2.00000
149 -5.5001 2.00000
150 -5.4685 2.00000
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180 -4.6961 2.00000
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187 -4.5389 2.00000
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192 -4.4425 2.00000
193 -4.4255 2.00000
194 -4.4040 2.00000
195 -4.3992 2.00000
196 -4.3894 2.00000
197 -4.3420 2.00000
198 -4.3367 2.00000
199 -4.3215 2.00000
200 -4.2727 2.00000
201 -4.2443 2.00000
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203 -4.1748 2.00000
204 -4.1533 2.00000
205 -4.1391 2.00000
206 -4.1210 2.00000
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208 -4.0761 2.00000
209 -4.0580 2.00000
210 -4.0357 2.00000
211 -4.0297 2.00000
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213 -3.9738 2.00000
214 -3.8972 2.00000
215 -3.8800 2.00000
216 -3.8585 2.00000
217 -3.8308 2.00000
218 -3.8027 2.00000
219 -3.7760 2.00000
220 -3.7644 2.00000
221 -3.7529 2.00000
222 -3.7311 2.00000
223 -3.7162 2.00000
224 -3.6841 2.00000
225 -3.6531 2.00000
226 -3.6209 2.00000
227 -3.6066 2.00000
228 -3.5960 2.00000
229 -3.5870 2.00000
230 -3.5641 2.00000
231 -3.5540 2.00000
232 -3.5438 2.00000
233 -3.5361 2.00000
234 -3.4905 2.00000
235 -3.4732 2.00000
236 -3.4171 2.00000
237 -3.4092 2.00000
238 -3.3973 2.00000
239 -3.3757 2.00000
240 -3.3615 2.00000
241 -3.3548 2.00000
242 -3.3146 2.00000
243 -3.2899 2.00000
244 -3.2711 2.00000
245 -3.2400 2.00000
246 -3.2075 2.00000
247 -3.1869 2.00000
248 -3.1645 2.00000
249 -3.1518 2.00000
250 -3.1450 2.00000
251 -3.1162 2.00000
252 -3.0944 2.00000
253 -3.0737 2.00000
254 -3.0474 2.00000
255 -3.0178 2.00000
256 -3.0009 2.00001
257 -2.9914 2.00001
258 -2.9575 2.00003
259 -2.9531 2.00004
260 -2.9379 2.00006
261 -2.9269 2.00009
262 -2.9010 2.00018
263 -2.8777 2.00034
264 -2.8591 2.00056
265 -2.8468 2.00076
266 -2.8241 2.00132
267 -2.7572 2.00568
268 -2.7415 2.00770
269 -2.6927 2.01789
270 -2.6683 2.02568
271 -2.6543 2.03101
272 -2.6028 2.05392
273 -2.5460 2.07090
274 -2.5386 2.07061
275 -2.4980 2.04844
276 -2.4848 2.03107
277 -2.4513 1.95696
278 -2.4246 1.86115
279 -2.4010 1.74689
280 -2.3903 1.68588
281 2.6963 -0.00000
282 3.1129 0.00000
283 3.6503 0.00000
284 4.0393 0.00000
285 4.3687 0.00000
286 4.3860 0.00000
287 4.4626 0.00000
288 4.5787 0.00000
289 4.6621 0.00000
290 4.8586 0.00000
291 5.0006 0.00000
292 5.0484 0.00000
293 5.1015 0.00000
294 5.2535 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57550.54298 57710.51620-69107.36830 17.61826 288.75371 -215.27782
Hartree 67686.52727 67432.71111-56953.16625 31.18961 284.89751 -101.56636
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.5027049 -25.2935648 -42.7877606 6.7699947 0.5202848 0.4942284
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.922E+02 -.852E+02 0.465E+02 -.924E-13 0.526E-12 0.426E-12 0.922E+02 0.851E+02 -.464E+02 0.206E-02 -.730E-02 -.474E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.030622 0.041318 0.021699
3.58065 1.22216 7.20237 -0.060925 -0.052737 0.028552
2.96787 0.87284 14.27753 -0.038140 0.024857 0.061850
0.91763 3.88766 3.51309 -0.026318 -0.007120 0.094394
0.84938 3.73618 10.84339 -0.084780 0.286476 -0.524353
3.36384 3.62790 5.36278 0.018088 0.006475 0.073535
3.32435 3.42753 12.59821 -0.020651 -0.049180 -0.171556
1.19462 6.16473 8.95528 -0.033790 -0.130750 0.100370
3.63807 6.09720 7.19090 0.020478 0.016364 0.107598
3.09638 5.83524 14.40054 0.182628 0.059275 0.232718
1.04515 8.74535 3.44062 0.019916 -0.005612 0.100741
0.79931 8.55019 10.86674 0.253265 -0.075572 -0.047319
3.44327 8.50887 5.35962 -0.006305 -0.041152 0.104150
3.30792 8.19623 12.61999 -0.013108 0.040020 0.003456
6.02722 1.70194 9.06670 0.055010 -0.087700 -0.223301
8.41137 0.97806 7.22696 0.071478 0.003766 0.008719
7.91404 1.18973 14.44852 -0.000375 0.064466 0.023084
5.75312 3.60997 3.48643 0.012417 0.016687 0.094421
5.78579 4.15253 10.80634 -0.191918 0.864001 -0.303030
8.19149 3.40094 5.38287 0.024946 0.005980 0.093228
8.10381 3.44798 12.56184 -0.016811 -0.001095 0.016668
6.09912 6.62892 9.02959 -0.059711 -0.059586 0.116192
8.47371 5.90592 7.15372 -0.004298 0.032833 0.082668
7.93250 6.40379 15.30135 0.110962 0.028077 -0.013693
5.82431 8.48726 3.46446 -0.002304 0.015672 0.093955
5.68854 9.02657 10.85883 0.382228 -0.649394 0.547403
8.28989 8.29991 5.31138 0.007218 -0.006807 0.134117
8.13214 8.34499 12.77468 -0.000394 -0.030005 0.005739
9.39814 3.78942 15.24021 -0.064129 0.012081 -0.013680
5.30577 2.12236 15.31049 -0.016831 -0.030688 -0.036083
6.09115 4.71646 16.90589 -0.453270 0.169005 0.118473
0.63546 0.18203 2.42785 -0.012718 -0.007209 -0.033366
0.73207 0.31376 10.27931 -0.122242 0.003407 -0.076472
2.87554 2.37976 6.29488 -0.005747 0.043496 -0.023633
2.99586 1.84564 12.95557 -0.000672 -0.016603 0.051531
1.44258 2.65182 2.52740 0.007407 0.005037 -0.044654
1.45982 2.72874 9.72879 -0.030442 -0.074094 -0.029933
4.01271 4.80434 6.28263 0.007885 -0.109496 -0.060054
3.45049 4.31396 13.96379 -0.012824 0.047141 0.020215
4.47080 3.04400 4.31939 0.059481 -0.023281 -0.054399
4.30768 3.68722 11.26732 -0.536949 -0.643444 1.466480
2.10813 4.27747 4.56105 -0.071437 0.018742 -0.058349
1.86730 3.95560 12.05960 -0.027353 0.007733 -0.016664
2.54297 0.71836 8.35384 0.042591 -0.001809 -0.027451
1.47041 0.73588 14.91964 0.052032 0.010485 -0.025345
0.07447 1.44374 7.88135 -0.022051 0.025363 -0.040545
8.72841 2.25811 15.40810 -0.023492 0.004853 0.002056
0.43282 5.10407 2.57692 0.003781 -0.001249 -0.021796
0.62879 5.16990 10.11027 -0.209575 0.089629 -0.293932
2.94232 7.26556 6.29074 -0.022730 0.083770 -0.068728
3.65104 6.70905 13.13186 -0.038153 -0.036330 -0.033628
1.55355 7.46494 2.50534 0.001135 -0.013987 -0.036281
1.34154 7.61766 9.66182 -0.033841 0.078794 0.046331
4.04763 9.70253 6.29233 0.017735 -0.064448 -0.045942
3.62326 9.19049 13.87008 0.001818 0.051228 -0.008113
4.58206 7.92083 4.35471 0.065434 0.006639 -0.046116
4.22387 8.51366 11.33720 0.427682 0.264155 -0.511946
2.21342 9.14452 4.50882 -0.070933 0.019945 -0.058831
1.76136 8.45617 12.17863 -0.030664 0.003267 -0.005233
2.63791 5.65983 8.40368 0.022574 0.019656 -0.052966
0.21787 6.29261 7.66720 0.003585 0.041822 -0.050542
9.09398 5.31803 15.86357 -0.074581 -0.057877 0.014995
5.37499 9.65934 2.45523 0.032484 -0.019869 -0.030774
5.54627 0.81586 10.35004 0.083243 -0.055901 0.245640
7.90330 1.93310 6.01566 -0.023785 0.065550 -0.032706
7.61190 1.95111 13.02180 -0.016184 0.012019 0.015884
6.27660 2.34148 2.54339 -0.002906 -0.009680 -0.037907
6.35765 3.19769 9.61702 0.058413 -0.045864 0.193057
8.50401 4.36893 6.64983 -0.003814 -0.109275 -0.088512
8.90948 4.19350 13.73659 -0.011756 0.004055 -0.017273
9.43985 3.24281 4.36181 0.097609 -0.018049 -0.078407
9.16057 3.21527 11.41894 1.174942 -0.275635 -1.794207
6.91752 3.98328 4.56456 -0.074005 0.020825 -0.056379
6.81804 4.26131 12.05968 -0.001465 0.001505 0.007615
7.33201 0.98390 8.43668 -0.102037 0.031018 0.064021
6.50463 0.94845 15.26891 0.036800 0.057593 0.048754
4.89063 1.84584 7.92346 0.038471 0.015936 0.050305
3.85117 1.43867 15.54133 -0.127222 -0.052963 -0.015703
5.33828 4.79881 2.48351 0.016448 0.009831 -0.051089
5.66636 5.67604 10.26968 -0.175472 0.026139 -0.311661
7.98832 6.81285 5.89714 -0.019512 0.073464 -0.067471
8.02692 7.00472 13.75173 -0.057507 0.059886 -0.054657
6.31671 7.20436 2.52549 0.008245 -0.000905 -0.032632
6.25662 8.12866 9.63391 -0.012098 0.113908 -0.053925
8.60621 9.23844 6.60336 0.004792 -0.079301 -0.065659
8.62668 9.53755 13.90314 -0.053203 -0.007626 0.027153
9.53717 8.16664 4.29089 0.096009 -0.004113 -0.076010
9.06503 8.10797 11.39279 -0.850090 0.195522 1.865772
7.01990 8.89665 4.49628 -0.083559 0.052768 -0.079484
6.69694 8.85630 12.17118 -0.006363 -0.004832 0.015864
7.50172 6.09504 8.43550 0.000691 -0.016930 -0.026992
6.54029 5.58048 15.56552 0.046658 -0.051619 0.049831
5.00684 6.67406 7.83667 -0.031537 0.014894 -0.081379
3.89131 6.03320 15.81873 -0.047085 -0.399416 -0.796393
5.47084 3.28306 16.41282 0.042219 0.048927 0.044598
5.30575 2.70146 13.76839 -0.005468 0.068594 -0.077133
8.10373 7.62230 16.38403 0.037098 0.086374 0.064903
1.17812 3.55601 15.74013 0.043326 0.022130 0.003342
1.55148 6.34074 14.56609 -0.089926 0.003075 -0.006134
7.37480 4.22986 17.80766 0.426291 -0.135160 0.169723
5.12049 5.57497 17.94965 0.361928 -0.291069 0.653322
0.94317 1.12583 2.52410 -0.000823 -0.005975 0.006314
1.88421 2.93589 1.71068 0.006941 -0.012261 0.021014
0.87289 5.99837 2.57787 -0.000534 -0.008639 0.011802
1.98471 7.71363 1.67129 0.001191 -0.009573 0.035560
5.71013 0.85173 2.54231 0.001184 -0.015147 -0.011436
6.65283 2.60701 1.68821 0.002024 -0.006584 0.026635
5.71277 5.72099 2.54868 0.005613 -0.007060 0.009226
6.70632 7.45709 1.67235 0.007940 -0.011848 0.032108
5.98127 2.27086 13.19730 -0.017993 0.000447 0.031952
0.79194 0.17920 14.48681 0.014788 0.009400 0.000171
7.50612 8.38328 16.29326 0.000584 0.020010 0.024194
1.42162 2.60577 15.75845 -0.001201 0.009198 -0.003989
1.03718 6.01846 15.33373 -0.030093 0.031484 -0.016850
8.07932 4.88140 17.95214 0.069563 0.014673 0.019661
5.37230 5.43226 18.89729 -0.129352 0.061766 -0.884059
3.62632 6.67449 16.48032 -0.141193 0.289015 0.302992
-----------------------------------------------------------------------------------
total drift: -0.024904 -0.018370 0.021083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5539535032 eV
energy without entropy= -846.7002533188 energy(sigma->0) = -846.60272011
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.983 0.500 2.112
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.607 0.927 0.470 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.986 0.501 2.117
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.158
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 2.042
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 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.459 2.012
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.888 0.429 1.915
29 0.622 0.949 0.467 2.037
30 0.625 0.974 0.495 2.094
31 0.621 0.949 0.469 2.038
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 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 1.237 2.995 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
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 2.990 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.948 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.950 0.007 4.198
77 1.231 3.006 0.005 4.241
78 1.242 2.974 0.007 4.223
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 2.964 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 1.234 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.237 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.965 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.241 2.976 0.010 4.227
95 1.229 3.000 0.005 4.233
96 1.247 2.978 0.011 4.235
97 1.243 2.956 0.011 4.210
98 1.247 2.956 0.011 4.213
99 1.245 2.960 0.010 4.215
100 1.245 2.960 0.011 4.215
101 1.248 2.931 0.011 4.190
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.160
116 0.149 0.005 0.000 0.155
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.14 239.27 16.10 363.51
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1071.351
User time (sec): 861.227
System time (sec): 210.124
Elapsed time (sec): 1071.721
Maximum memory used (kb): 948352.
Average memory used (kb): N/A
Minor page faults: 320276
Major page faults: 0
Voluntary context switches: 25784