iterations/neb0_image06_iter76_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 01:13:34
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.537- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.321 0.593 0.614- 39 1.61 99 1.62 51 1.63 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.661 0.654- 92 1.63 97 1.64 82 1.67 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.580 0.513 0.717- 95 1.65 92 1.69 100 1.69 101 1.72 94 2.12
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.185 0.551- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.352 0.438 0.595- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.541 0.679- 29 1.67 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.203 0.557- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.430 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.111 0.654- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.587- 28 1.66 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.878 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.593 0.663- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.674- 117 0.99 10 1.65 31 2.12
95 0.547 0.354 0.696- 30 1.61 31 1.65
96 0.538 0.276 0.584- 110 0.98 30 1.66
97 0.838 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.169 0.652 0.629- 114 0.97 10 1.62
100 0.704 0.490 0.766- 115 0.97 31 1.69
101 0.468 0.577 0.767- 116 0.97 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.611 0.230 0.562- 96 0.98
111 0.079 0.015 0.619- 45 0.98
112 0.774 0.862 0.697- 97 0.97
113 0.148 0.274 0.674- 98 0.98
114 0.120 0.613 0.661- 99 0.97
115 0.792 0.532 0.759- 100 0.97
116 0.519 0.603 0.800- 101 0.97
117 0.377 0.642 0.711- 94 0.99
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)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.301928050 0.088505480 0.608648460
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342582620 0.346047300 0.536592160
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321497210 0.592939140 0.614248630
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342916480 0.840547760 0.538871990
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808876270 0.125407260 0.618107240
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835306480 0.354201090 0.536191380
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812461760 0.660840400 0.654160690
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837031730 0.856541010 0.545687050
0.963141680 0.389114520 0.651008400
0.536945750 0.227866260 0.652003250
0.580120480 0.513063010 0.716794730
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301735570 0.184885680 0.551227260
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.351663720 0.437625660 0.594992540
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195358140 0.406194380 0.513537690
0.263719420 0.072158670 0.356370560
0.149804270 0.071525500 0.636906030
0.010392970 0.146599630 0.336202620
0.896644570 0.232314460 0.658733490
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376916370 0.688036730 0.562072670
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.373941400 0.943702990 0.591899610
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183538050 0.864756990 0.519756590
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921817790 0.540589560 0.679200430
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.780895120 0.202707020 0.556892630
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919510450 0.429905870 0.586105160
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703491700 0.437629800 0.514363130
0.755190000 0.099409530 0.359906590
0.663361850 0.110652880 0.653652840
0.504645980 0.187864810 0.338000330
0.389570520 0.153147950 0.662190050
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829196760 0.719067270 0.587299220
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878377350 0.979738960 0.595306840
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689546850 0.906917090 0.519250600
0.772605710 0.623934630 0.359856240
0.660718260 0.593019170 0.662504040
0.516571310 0.683355240 0.334295690
0.410144280 0.601420270 0.674295690
0.547267940 0.354063340 0.696246080
0.538270330 0.276324860 0.584042870
0.838453090 0.786338350 0.699680130
0.120076830 0.370218860 0.672966470
0.169472740 0.651702670 0.628860270
0.703660100 0.489952570 0.766478200
0.467556360 0.577298600 0.766626130
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.610526920 0.229576260 0.562063890
0.078680980 0.015060900 0.619227780
0.773699650 0.862008940 0.697347750
0.148319470 0.273747460 0.674198670
0.120282840 0.612549760 0.661138500
0.792277130 0.531878410 0.758994130
0.519166190 0.603454710 0.800307020
0.376680460 0.641811580 0.710570950
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)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30192805 0.08850548 0.60864846
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34258262 0.34604730 0.53659216
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32149721 0.59293914 0.61424863
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34291648 0.84054776 0.53887199
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80887627 0.12540726 0.61810724
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83530648 0.35420109 0.53619138
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81246176 0.66084040 0.65416069
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83703173 0.85654101 0.54568705
0.96314168 0.38911452 0.65100840
0.53694575 0.22786626 0.65200325
0.58012048 0.51306301 0.71679473
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30173557 0.18488568 0.55122726
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35166372 0.43762566 0.59499254
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19535814 0.40619438 0.51353769
0.26371942 0.07215867 0.35637056
0.14980427 0.07152550 0.63690603
0.01039297 0.14659963 0.33620262
0.89664457 0.23231446 0.65873349
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37691637 0.68803673 0.56207267
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37394140 0.94370299 0.59189961
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18353805 0.86475699 0.51975659
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92181779 0.54058956 0.67920043
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78089512 0.20270702 0.55689263
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91951045 0.42990587 0.58610516
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70349170 0.43762980 0.51436313
0.75519000 0.09940953 0.35990659
0.66336185 0.11065288 0.65365284
0.50464598 0.18786481 0.33800033
0.38957052 0.15314795 0.66219005
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82919676 0.71906727 0.58729922
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87837735 0.97973896 0.59530684
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68954685 0.90691709 0.51925060
0.77260571 0.62393463 0.35985624
0.66071826 0.59301917 0.66250404
0.51657131 0.68335524 0.33429569
0.41014428 0.60142027 0.67429569
0.54726794 0.35406334 0.69624608
0.53827033 0.27632486 0.58404287
0.83845309 0.78633835 0.69968013
0.12007683 0.37021886 0.67296647
0.16947274 0.65170267 0.62886027
0.70366010 0.48995257 0.76647820
0.46755636 0.57729860 0.76662613
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61052692 0.22957626 0.56206389
0.07868098 0.01506090 0.61922778
0.77369965 0.86200894 0.69734775
0.14831947 0.27374746 0.67419867
0.12028284 0.61254976 0.66113850
0.79227713 0.53187841 0.75899413
0.51916619 0.60345471 0.80030702
0.37668046 0.64181158 0.71057095
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94208354 0.86242572 14.25922135
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33823468 3.37199563 12.57110941
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13277169 5.77778872 14.39042034
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34148791 8.19056635 12.62452054
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88194922 1.22200847 14.48081862
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13949364 3.45144877 12.56172007
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91688738 6.43944033 15.32546731
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15630503 8.34640969 12.78418159
9.38516074 3.79165640 15.25161647
5.23217121 2.22040175 15.27492350
5.65287960 4.99945015 16.79283756
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94020795 1.80158523 12.91397585
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.42672382 4.26436447 13.93929483
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90363223 3.95808802 12.03099667
2.56976642 0.70313717 8.34893544
1.45974074 0.69696736 14.92123066
0.10127243 1.42851371 7.87644740
8.73719162 2.26374644 15.43259741
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67279372 6.70445007 13.16805865
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64380466 9.19574392 13.86683466
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78845349 8.42646883 12.17669107
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98248753 5.26767766 15.91209033
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.60929194 1.97524207 13.04670233
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96000407 4.18914037 13.73108413
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85504824 4.26440481 12.05033481
7.35881302 0.96867827 8.43177642
6.46401014 1.07823707 15.31356957
4.91743192 1.83061483 7.91856357
3.79609981 1.49232263 15.51357659
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07995857 7.00682158 13.75905819
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.55918998 9.54688994 13.94665815
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71916516 8.83729034 12.16483690
7.52851727 6.07981869 8.43059684
6.43825016 5.77856856 15.52093265
5.03363615 6.65883213 7.83177245
3.99657711 5.86043157 15.79718365
5.33275393 3.45010649 16.31143036
5.24507834 2.69259786 13.68276946
8.17015521 7.66233251 16.39188219
1.17006706 3.60753104 15.76604311
1.65139661 6.35039936 14.73273717
6.85668919 4.77425463 17.95680600
4.55601879 5.62538229 17.96027165
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.94916968 2.23706454 13.16785295
0.76669265 0.14675823 14.50707028
7.53917697 8.39969095 16.33723994
1.44527238 2.66748285 15.79491070
1.17207448 5.96888088 15.48894121
7.72020188 5.18279343 17.78147160
5.05892149 5.88025580 18.74933677
3.67049494 6.25401742 16.64702883
--------------------------------------------------------------------------------------------------------
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 426126. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12060. 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 1342
Maximum index for augmentation-charges 1361 (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) : 0.4238881E+04 (-0.2386224E+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 = 45969.86874024
-Hartree energ DENC = -76078.62000053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18091126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00116754
eigenvalues EBANDS = -1925.60698416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.88141567 eV
energy without entropy = 4238.88258321 energy(sigma->0) = 4238.88180485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667241E+04 (-0.4570302E+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 = 45969.86874024
-Hartree energ DENC = -76078.62000053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18091126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02379510
eigenvalues EBANDS = -6592.87323314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.35987067 eV
energy without entropy = -428.38366577 energy(sigma->0) = -428.36780237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140142E+03 (-0.5117672E+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 = 45969.86874024
-Hartree energ DENC = -76078.62000053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18091126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05375918
eigenvalues EBANDS = -7106.91737569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.37404914 eV
energy without entropy = -942.42780832 energy(sigma->0) = -942.39196886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1226733E+02 (-0.1222100E+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 = 45969.86874024
-Hartree energ DENC = -76078.62000053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18091126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05479861
eigenvalues EBANDS = -7119.18574188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.64137590 eV
energy without entropy = -954.69617451 energy(sigma->0) = -954.65964211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4021533E+00 (-0.4016197E+00)
number of electron 560.0000199 magnetization
augmentation part 51.8864301 magnetization
Broyden mixing:
rms(total) = 0.81085E+01 rms(broyden)= 0.81029E+01
rms(prec ) = 0.84205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -76078.62000053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18091126
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05321807
eigenvalues EBANDS = -7119.58631466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04352922 eV
energy without entropy = -955.09674729 energy(sigma->0) = -955.06126858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079202E+03 (-0.4698080E+02)
number of electron 560.0000170 magnetization
augmentation part 42.2495617 magnetization
Broyden mixing:
rms(total) = 0.37511E+01 rms(broyden)= 0.37488E+01
rms(prec ) = 0.37843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77392.69337833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94043768
PAW double counting = 45820.38701991 -45423.71721126
entropy T*S EENTRO = 0.11998560
eigenvalues EBANDS = -5757.74607504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12331022 eV
energy without entropy = -847.24329582 energy(sigma->0) = -847.16330542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4017891E+00 (-0.1443668E+01)
number of electron 560.0000173 magnetization
augmentation part 41.5658425 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.2736 1.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77612.51693677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02483486
PAW double counting = 65338.08154226 -64941.08615332
entropy T*S EENTRO = 0.07603234
eigenvalues EBANDS = -5548.88675169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72152109 eV
energy without entropy = -846.79755343 energy(sigma->0) = -846.74686520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.3839515E+00 (-0.1384877E+00)
number of electron 560.0000172 magnetization
augmentation part 41.7825410 magnetization
Broyden mixing:
rms(total) = 0.61760E+00 rms(broyden)= 0.61755E+00
rms(prec ) = 0.63542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
1.0644 1.0644 2.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77714.25170423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95580818
PAW double counting = 75181.28504581 -74784.33162117
entropy T*S EENTRO = 0.01205087
eigenvalues EBANDS = -5450.59306029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33756960 eV
energy without entropy = -846.34962047 energy(sigma->0) = -846.34158656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6444081E-01 (-0.6066679E-01)
number of electron 560.0000172 magnetization
augmentation part 41.7121419 magnetization
Broyden mixing:
rms(total) = 0.11563E+00 rms(broyden)= 0.11558E+00
rms(prec ) = 0.12786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.4674 1.3299 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77833.31851359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.43024731
PAW double counting = 82715.95823464 -82319.53790357
entropy T*S EENTRO = 0.01160502
eigenvalues EBANDS = -5336.40270983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27312879 eV
energy without entropy = -846.28473381 energy(sigma->0) = -846.27699713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7255772E-02 (-0.1331623E-01)
number of electron 560.0000172 magnetization
augmentation part 41.6690109 magnetization
Broyden mixing:
rms(total) = 0.68614E-01 rms(broyden)= 0.68567E-01
rms(prec ) = 0.78472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
2.5570 1.4488 0.9715 0.9715 1.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77864.28364527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32196649
PAW double counting = 82726.20748232 -82329.78430552
entropy T*S EENTRO = 0.01222183
eigenvalues EBANDS = -5306.32550410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26587302 eV
energy without entropy = -846.27809485 energy(sigma->0) = -846.26994697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6020003E-02 (-0.1859909E-02)
number of electron 560.0000172 magnetization
augmentation part 41.6799161 magnetization
Broyden mixing:
rms(total) = 0.39182E-01 rms(broyden)= 0.39175E-01
rms(prec ) = 0.49108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.4938 2.1997 1.0253 1.0253 1.0403 1.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77879.18995077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53708669
PAW double counting = 82610.92803734 -82214.42277288
entropy T*S EENTRO = 0.01182439
eigenvalues EBANDS = -5291.70998902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25985302 eV
energy without entropy = -846.27167741 energy(sigma->0) = -846.26379448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3642113E-02 (-0.8213504E-03)
number of electron 560.0000172 magnetization
augmentation part 41.6737141 magnetization
Broyden mixing:
rms(total) = 0.14158E-01 rms(broyden)= 0.14146E-01
rms(prec ) = 0.25296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.6950 2.4601 0.9396 1.1059 1.1059 1.0105 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77898.48769017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72058081
PAW double counting = 82205.84876599 -81809.27907653
entropy T*S EENTRO = 0.01174930
eigenvalues EBANDS = -5272.65645153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25621091 eV
energy without entropy = -846.26796021 energy(sigma->0) = -846.26012734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4138638E-04 (-0.3744492E-03)
number of electron 560.0000171 magnetization
augmentation part 41.6789545 magnetization
Broyden mixing:
rms(total) = 0.10573E-01 rms(broyden)= 0.10566E-01
rms(prec ) = 0.18134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.8560 2.5470 1.0696 1.0696 1.2634 1.1115 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77912.15941275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79147161
PAW double counting = 82100.81430789 -81704.19292865
entropy T*S EENTRO = 0.01175464
eigenvalues EBANDS = -5259.10727349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25616952 eV
energy without entropy = -846.26792416 energy(sigma->0) = -846.26008773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2853000E-02 (-0.2249453E-03)
number of electron 560.0000171 magnetization
augmentation part 41.6780844 magnetization
Broyden mixing:
rms(total) = 0.85765E-02 rms(broyden)= 0.85704E-02
rms(prec ) = 0.12934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
3.3814 2.5108 1.7219 1.1106 1.1106 1.0947 0.9390 1.0250 1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77924.26576801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84212646
PAW double counting = 82090.12269210 -81693.49066440
entropy T*S EENTRO = 0.01175855
eigenvalues EBANDS = -5247.06507846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25902252 eV
energy without entropy = -846.27078108 energy(sigma->0) = -846.26294204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4152480E-02 (-0.9995554E-04)
number of electron 560.0000171 magnetization
augmentation part 41.6770787 magnetization
Broyden mixing:
rms(total) = 0.48064E-02 rms(broyden)= 0.48026E-02
rms(prec ) = 0.71635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6768
4.4375 2.6632 2.3359 1.0857 1.0857 1.0830 1.0830 0.9829 1.0056 1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77935.21106309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88927172
PAW double counting = 82126.27292768 -81729.63718245
entropy T*S EENTRO = 0.01176258
eigenvalues EBANDS = -5236.17480267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26317500 eV
energy without entropy = -846.27493759 energy(sigma->0) = -846.26709586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3541512E-02 (-0.6408963E-04)
number of electron 560.0000171 magnetization
augmentation part 41.6759136 magnetization
Broyden mixing:
rms(total) = 0.28237E-02 rms(broyden)= 0.28208E-02
rms(prec ) = 0.38458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
5.3317 2.6303 2.4034 1.3238 1.0900 1.0900 1.0704 1.0704 0.9015 1.0113
1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77941.91462964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89832661
PAW double counting = 82167.87510916 -81771.24715404
entropy T*S EENTRO = 0.01178292
eigenvalues EBANDS = -5229.47606275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26671651 eV
energy without entropy = -846.27849943 energy(sigma->0) = -846.27064415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1401777E-02 (-0.2113901E-04)
number of electron 560.0000171 magnetization
augmentation part 41.6758492 magnetization
Broyden mixing:
rms(total) = 0.23284E-02 rms(broyden)= 0.23270E-02
rms(prec ) = 0.28812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
5.4337 2.5400 2.5400 1.3808 1.3808 1.0399 1.0399 1.0335 1.0335 1.1987
0.9995 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77943.84827308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89892945
PAW double counting = 82171.52979094 -81774.90401215
entropy T*S EENTRO = 0.01180019
eigenvalues EBANDS = -5227.54226488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26811829 eV
energy without entropy = -846.27991848 energy(sigma->0) = -846.27205169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.8188129E-03 (-0.4090137E-05)
number of electron 560.0000171 magnetization
augmentation part 41.6762036 magnetization
Broyden mixing:
rms(total) = 0.12722E-02 rms(broyden)= 0.12716E-02
rms(prec ) = 0.17075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8642
6.9908 3.0836 2.6082 2.2821 1.0331 1.0331 1.0118 1.0118 1.2107 1.0968
1.0968 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77944.45663012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89337147
PAW double counting = 82172.76430740 -81776.13895888
entropy T*S EENTRO = 0.01179912
eigenvalues EBANDS = -5226.92873733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26893710 eV
energy without entropy = -846.28073622 energy(sigma->0) = -846.27287014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.6750347E-03 (-0.3420766E-05)
number of electron 560.0000171 magnetization
augmentation part 41.6762376 magnetization
Broyden mixing:
rms(total) = 0.76296E-03 rms(broyden)= 0.76235E-03
rms(prec ) = 0.95245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
7.1616 3.2675 2.4992 2.4145 1.0238 1.0238 1.2833 1.1020 1.1020 1.0903
1.0903 0.9132 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77945.29595760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89098789
PAW double counting = 82171.17481149 -81774.55064178
entropy T*S EENTRO = 0.01180440
eigenvalues EBANDS = -5226.08652777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26961214 eV
energy without entropy = -846.28141654 energy(sigma->0) = -846.27354694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.1599049E-03 (-0.2442776E-05)
number of electron 560.0000171 magnetization
augmentation part 41.6760056 magnetization
Broyden mixing:
rms(total) = 0.60005E-03 rms(broyden)= 0.59922E-03
rms(prec ) = 0.70067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7982
7.3626 3.2861 2.6023 2.2863 1.4184 1.0482 1.0482 1.1138 1.1138 1.0722
1.0722 0.9430 0.9430 0.8317 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77945.43723190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89249184
PAW double counting = 82169.19562477 -81772.57151532
entropy T*S EENTRO = 0.01181041
eigenvalues EBANDS = -5225.94686307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26977204 eV
energy without entropy = -846.28158245 energy(sigma->0) = -846.27370885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5228855E-04 (-0.3552330E-06)
number of electron 560.0000171 magnetization
augmentation part 41.6760969 magnetization
Broyden mixing:
rms(total) = 0.46410E-03 rms(broyden)= 0.46405E-03
rms(prec ) = 0.54162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8424
7.4566 3.1618 2.5471 2.4708 2.4708 1.0027 1.0027 1.0933 1.0933 1.0500
1.0500 1.1481 1.1481 0.9528 0.9528 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77945.45497988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89227448
PAW double counting = 82169.13524550 -81772.51057997
entropy T*S EENTRO = 0.01181196
eigenvalues EBANDS = -5225.92950766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26982433 eV
energy without entropy = -846.28163629 energy(sigma->0) = -846.27376165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.6055029E-04 (-0.4996488E-06)
number of electron 560.0000171 magnetization
augmentation part 41.6760812 magnetization
Broyden mixing:
rms(total) = 0.28160E-03 rms(broyden)= 0.28135E-03
rms(prec ) = 0.32205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9109
7.9983 4.4286 2.8584 2.5307 2.4024 1.0336 1.0336 1.3529 1.0508 1.0508
0.9592 0.9592 1.0641 1.0641 0.9184 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77945.50431112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89311546
PAW double counting = 82168.14929225 -81771.52415172
entropy T*S EENTRO = 0.01181449
eigenvalues EBANDS = -5225.88155547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26988488 eV
energy without entropy = -846.28169937 energy(sigma->0) = -846.27382305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1500119E-04 (-0.1798780E-06)
number of electron 560.0000171 magnetization
augmentation part 41.6760689 magnetization
Broyden mixing:
rms(total) = 0.20724E-03 rms(broyden)= 0.20716E-03
rms(prec ) = 0.22578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
8.0755 4.6264 2.8301 2.5429 2.2915 1.1204 1.1204 1.3424 0.9934 0.9934
1.0989 1.0989 1.0872 1.0872 0.9433 0.9433 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77945.54816277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89328729
PAW double counting = 82167.21275594 -81770.58747325
entropy T*S EENTRO = 0.01181568
eigenvalues EBANDS = -5225.83803400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26989988 eV
energy without entropy = -846.28171556 energy(sigma->0) = -846.27383844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1679880E-05 (-0.1533871E-06)
number of electron 560.0000171 magnetization
augmentation part 41.6760689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.86874024
-Hartree energ DENC = -77945.55547582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89328096
PAW double counting = 82167.38595443 -81770.76073111
entropy T*S EENTRO = 0.01181521
eigenvalues EBANDS = -5225.83065646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26990156 eV
energy without entropy = -846.28171677 energy(sigma->0) = -846.27383997
--------------------------------------------------------------------------------------------------------
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 -90.2183 2 -90.2526 3 -90.0884 4 -89.9816 5 -89.9540
6 -90.2121 7 -90.3034 8 -90.1185 9 -90.1991 10 -89.9686
11 -89.9610 12 -90.3162 13 -90.2022 14 -90.1842 15 -90.3645
16 -90.2310 17 -91.0046 18 -89.9945 19 -90.2684 20 -90.1817
21 -90.2960 22 -90.1525 23 -90.1291 24 -90.4423 25 -89.9797
26 -90.4539 27 -90.1794 28 -91.1449 29 -90.6155 30 -90.4264
31 -90.1793 32 -75.4909 33 -76.2051 34 -76.1230 35 -75.9225
36 -76.5020 37 -76.0088 38 -76.1176 39 -75.8162 40 -76.0709
41 -76.1402 42 -76.0786 43 -75.6246 44 -76.1272 45 -76.1433
46 -76.1295 47 -76.5358 48 -75.5151 49 -75.9085 50 -76.0785
51 -76.0979 52 -76.4851 53 -76.1321 54 -76.1327 55 -76.1075
56 -76.0628 57 -76.2405 58 -76.0625 59 -76.2364 60 -76.0623
61 -76.0221 62 -76.3610 63 -75.5211 64 -76.3963 65 -76.1057
66 -76.7485 67 -76.5484 68 -76.3182 69 -76.0863 70 -76.4285
71 -76.0805 72 -76.2401 73 -76.0629 74 -76.3623 75 -76.1985
76 -76.5035 77 -76.2233 78 -76.1339 79 -75.5424 80 -75.9958
81 -76.0667 82 -76.3181 83 -76.5447 84 -76.1319 85 -76.1286
86 -76.7478 87 -76.0621 88 -76.4008 89 -76.0494 90 -76.3171
91 -76.1095 92 -75.7604 93 -76.1261 94 -76.4871 95 -76.0465
96 -76.3448 97 -76.0900 98 -76.2201 99 -75.9488 100 -75.1234
101 -75.7504 102 -38.9781 103 -40.7221 104 -39.0158 105 -40.6979
106 -38.9897 107 -40.7577 108 -39.0197 109 -40.7574 110 -40.2819
111 -40.1626 112 -40.4018 113 -40.0826 114 -40.0725 115 -39.4875
116 -39.8994 117 -40.0333
E-fermi : -1.8334 XC(G=0): -6.1284 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6887 2.00000
4 -21.5823 2.00000
5 -21.5552 2.00000
6 -21.4843 2.00000
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258 -3.0448 2.00000
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260 -3.0090 2.00000
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262 -2.9650 2.00000
263 -2.9514 2.00000
264 -2.9289 2.00000
265 -2.8623 2.00000
266 -2.8276 2.00000
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268 -2.7775 2.00000
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270 -2.7286 2.00000
271 -2.7098 2.00000
272 -2.6497 2.00000
273 -2.6286 2.00000
274 -2.5969 2.00000
275 -2.5838 2.00000
276 -2.5729 2.00000
277 -2.5235 2.00001
278 -2.4561 2.00010
279 -2.3906 2.00059
280 -2.0040 2.00482
281 2.6576 -0.00000
282 3.0926 -0.00000
283 3.6696 0.00000
284 4.0918 0.00000
285 4.3758 0.00000
286 4.4058 0.00000
287 4.4591 0.00000
288 4.5862 0.00000
289 4.6855 0.00000
290 4.8796 0.00000
291 4.9602 0.00000
292 5.1012 0.00000
293 5.1703 0.00000
294 5.2334 0.00000
295 5.2640 0.00000
296 5.3470 0.00000
297 5.3764 0.00000
298 5.4512 0.00000
299 5.5219 0.00000
300 5.5552 0.00000
301 5.6674 0.00000
302 5.7402 0.00000
303 5.7646 0.00000
304 5.8593 0.00000
305 5.8950 0.00000
306 5.9744 0.00000
307 6.0093 0.00000
308 6.0512 0.00000
309 6.1366 0.00000
310 6.2106 0.00000
311 6.2197 0.00000
312 6.2514 0.00000
313 6.3195 0.00000
314 6.3472 0.00000
315 6.3737 0.00000
316 6.4159 0.00000
317 6.4550 0.00000
318 6.4678 0.00000
319 6.4842 0.00000
320 6.5401 0.00000
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323 6.6321 0.00000
324 6.6523 0.00000
325 6.6993 0.00000
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327 6.7588 0.00000
328 6.7737 0.00000
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331 6.8494 0.00000
332 6.8840 0.00000
333 6.8996 0.00000
334 6.9444 0.00000
335 6.9807 0.00000
336 6.9852 0.00000
337 7.0425 0.00000
338 7.0750 0.00000
339 7.0934 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7860 2.00000
3 -21.6972 2.00000
4 -21.6194 2.00000
5 -21.5282 2.00000
6 -21.5027 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.199 26.792 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.792 37.391 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.902 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.902
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.010 0.074 -0.081 -0.006 -0.033
-7.078 3.882 -0.116 -0.006 -0.042 0.046 0.003 0.019
0.198 -0.116 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.976 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ 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 57469.96009 57273.28579-68773.56562 11.37234 325.58405 -137.81778
Hartree 67506.05663 67042.91972-56603.40145 38.03584 318.52513 -26.95502
E(xc) -2610.76386 -2609.36126 -2610.54498 0.79129 -0.17173 -0.34495
Local ************************117482.64541 -24.47603 -646.06615 118.90522
n-local -804.01738 -795.82018 -781.10879 -9.38382 -0.62444 -4.69016
augment 336.50893 331.69812 329.26028 -0.42398 0.21545 3.35332
Kinetic 10548.40632 10470.34856 10430.81407 -8.38537 2.87964 50.05377
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5756265 -26.2546291 -42.3038795 7.5302814 0.3419300 2.5044018
in kB -12.6586980 -18.9096770 -30.4690154 5.4236222 0.2462722 1.8037745
external PRESSURE = -20.6791301 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.170E+03 -.932E+02 -.876E+03 -.204E+03 0.909E+02 0.866E+03 0.351E+02 0.223E+01 0.977E+01 -.189E-03 -.482E-03 0.261E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.143E-05 -.374E-05 0.205E-04
-.437E+02 -.177E+02 0.209E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.583E-04 -.826E-04 0.349E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.813E-05 0.370E-04 0.787E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.563E-04 0.566E-04 0.429E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.159E-04 0.124E-04 0.537E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.212E-04 -.679E-04 0.140E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.103E-04 0.175E-04 0.106E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.290E-04 0.470E-04 0.476E-04
-.322E+02 0.431E+02 -.305E+02 0.377E+02 -.465E+02 0.262E+02 -.551E+01 0.352E+01 0.427E+01 0.410E-04 -.935E-05 0.597E-04
0.471E+02 0.538E+02 -.955E+02 -.530E+02 -.584E+02 0.922E+02 0.590E+01 0.459E+01 0.325E+01 -.605E-04 0.401E-04 0.485E-04
0.502E+02 -.755E+02 -.148E+03 -.554E+02 0.819E+02 0.148E+03 0.526E+01 -.639E+01 0.239E+00 -.133E-04 0.205E-04 0.381E-04
-.248E+02 0.760E+02 -.160E+03 0.274E+02 -.837E+02 0.160E+03 -.246E+01 0.775E+01 -.357E+00 -.625E-04 0.220E-04 0.161E-03
0.307E+02 0.715E+00 -.197E+03 -.351E+02 -.380E+01 0.203E+03 0.426E+01 0.309E+01 -.639E+01 -.529E-04 -.499E-04 0.151E-03
-.867E+02 -.326E+02 -.142E+03 0.942E+02 0.359E+02 0.140E+03 -.744E+01 -.340E+01 0.127E+01 0.871E-04 -.570E-04 0.653E-04
-.243E+02 -.402E+02 -.190E+03 0.286E+02 0.423E+02 0.197E+03 -.425E+01 -.224E+01 -.690E+01 0.243E-04 -.762E-04 -.541E-06
0.527E+02 -.646E+02 -.196E+03 -.552E+02 0.675E+02 0.203E+03 0.235E+01 -.298E+01 -.674E+01 -.284E-04 -.352E-04 0.127E-03
-----------------------------------------------------------------------------------------------
-.106E+03 -.765E+02 0.662E+02 0.462E-12 0.270E-12 0.267E-11 0.106E+03 0.765E+02 -.662E+02 0.884E-03 -.229E-02 0.346E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.000206 0.101052 0.139631
3.60745 1.20693 7.19747 -0.076092 -0.055789 -0.007075
2.94208 0.86243 14.25922 -0.087768 0.011648 0.102602
0.94443 3.87244 3.50819 -0.011877 -0.033204 0.038993
0.87618 3.72096 10.83849 -0.156874 0.395869 -0.620497
3.39064 3.61268 5.35788 -0.006089 0.015580 -0.016109
3.33823 3.37200 12.57111 0.004440 -0.079133 -0.076250
1.22142 6.14950 8.95038 -0.104783 -0.210014 0.260724
3.66488 6.08197 7.18600 -0.019773 0.003381 0.106510
3.13277 5.77779 14.39042 0.105170 0.029566 0.223958
1.07195 8.73013 3.43572 0.003716 -0.002865 0.037055
0.82611 8.53496 10.86184 0.310163 -0.140152 0.036812
3.47007 8.49364 5.35472 -0.006667 -0.040264 -0.019026
3.34149 8.19057 12.62452 -0.171542 0.027085 0.114986
6.05402 1.68671 9.06180 0.029663 -0.039125 -0.149493
8.43817 0.96283 7.22206 0.076590 -0.018919 -0.039637
7.88195 1.22201 14.48082 -0.051741 0.019300 0.076744
5.77992 3.59475 3.48153 0.051825 -0.012612 0.050139
5.81259 4.13731 10.80144 -0.155383 0.847236 -0.097433
8.21829 3.38571 5.37797 0.023991 0.041906 -0.018072
8.13949 3.45145 12.56172 -0.117049 -0.000562 0.029815
6.12592 6.61369 9.02469 -0.055539 -0.070397 0.178459
8.50051 5.89070 7.14882 0.056701 0.030178 0.088065
7.91689 6.43944 15.32547 -0.070403 -0.065119 -0.071897
5.85112 8.47203 3.45956 0.038800 -0.001031 0.067164
5.71534 9.01134 10.85393 0.411581 -0.660750 0.588860
8.31669 8.28469 5.30648 -0.000867 0.007946 -0.042414
8.15631 8.34641 12.78418 -0.091115 -0.109203 0.031986
9.38516 3.79166 15.25162 -0.029762 0.072723 0.086351
5.23217 2.22040 15.27492 -0.014819 0.133069 0.157210
5.65288 4.99945 16.79284 0.136418 0.094936 0.388144
0.66226 0.16681 2.42295 -0.010041 -0.012771 -0.007019
0.75887 0.29854 10.27441 -0.108747 0.007826 -0.087298
2.90234 2.36454 6.28998 0.001967 0.023381 0.003607
2.94021 1.80159 12.91398 0.058969 0.077471 0.021177
1.46938 2.63659 2.52250 0.009467 0.030591 -0.013761
1.48663 2.71351 9.72389 -0.037067 -0.190255 -0.145991
4.03951 4.78911 6.27773 0.020516 -0.089805 -0.038503
3.42672 4.26436 13.93929 -0.006550 -0.052000 -0.053522
4.49760 3.02877 4.31449 0.039442 -0.021008 -0.020910
4.33448 3.67200 11.26242 -0.426644 -0.674690 1.214889
2.13493 4.26225 4.55615 -0.051460 0.021653 -0.011140
1.90363 3.95809 12.03100 0.042062 0.021324 0.051668
2.56977 0.70314 8.34894 0.042081 -0.007357 -0.048820
1.45974 0.69697 14.92123 -0.033181 0.027308 -0.038004
0.10127 1.42851 7.87645 -0.049214 0.019389 -0.059727
8.73719 2.26375 15.43260 -0.020306 -0.002737 0.014189
0.45962 5.08884 2.57202 -0.005431 -0.002050 0.001713
0.65559 5.15467 10.10537 -0.257095 0.167602 -0.443357
2.96912 7.25033 6.28584 -0.016568 0.064294 -0.039979
3.67279 6.70445 13.16806 0.004958 -0.000903 -0.129188
1.58035 7.44972 2.50044 0.006950 -0.012027 -0.010373
1.36834 7.60243 9.65692 -0.027848 0.111466 0.008798
4.07443 9.68731 6.28742 0.020644 -0.045524 -0.009817
3.64380 9.19574 13.86683 0.048812 -0.030554 -0.017324
4.60886 7.90561 4.34981 0.028282 0.003201 -0.006311
4.25067 8.49844 11.33230 0.356638 0.163707 -0.401695
2.24022 9.12930 4.50392 -0.036797 0.024314 -0.006740
1.78845 8.42647 12.17669 0.029950 -0.001310 -0.030450
2.66471 5.64461 8.39878 0.065246 0.023703 -0.092905
0.24468 6.27738 7.66230 -0.021175 0.060692 -0.097947
8.98249 5.26768 15.91209 -0.156359 0.044464 -0.017902
5.40179 9.64412 2.45033 0.005108 -0.014366 -0.016281
5.57307 0.80063 10.34514 0.078803 -0.048355 0.219952
7.93010 1.91788 6.01076 -0.028637 0.038381 0.008455
7.60929 1.97524 13.04670 -0.006851 0.032820 -0.023636
6.30340 2.32626 2.53849 -0.015670 0.015008 -0.010743
6.38445 3.18246 9.61212 0.075281 -0.081373 0.152961
8.53081 4.35370 6.64493 -0.009751 -0.104067 -0.066853
8.96000 4.18914 13.73108 0.010089 0.028008 -0.081801
9.46665 3.22759 4.35691 0.068952 -0.027007 -0.032096
9.18737 3.20005 11.41404 1.104783 -0.360563 -1.735873
6.94432 3.96806 4.55966 -0.060385 0.015722 -0.017808
6.85505 4.26440 12.05033 -0.080421 0.009024 -0.079886
7.35881 0.96868 8.43178 -0.076550 0.021716 0.047739
6.46401 1.07824 15.31357 -0.003639 0.038532 -0.096987
4.91743 1.83061 7.91856 0.051653 0.008517 0.050116
3.79610 1.49232 15.51358 -0.010758 -0.042349 -0.084079
5.36508 4.78358 2.47861 -0.008114 0.007934 -0.034248
5.69316 5.66081 10.26478 -0.208242 0.081675 -0.381155
8.01512 6.79763 5.89224 -0.031612 0.053199 -0.028842
8.07996 7.00682 13.75906 0.006748 0.057223 -0.031156
6.34351 7.18914 2.52059 0.007662 0.009767 -0.013325
6.28342 8.11344 9.62901 -0.021466 0.104715 -0.098350
8.63301 9.22321 6.59846 0.008280 -0.042433 -0.012343
8.55919 9.54689 13.94666 0.083283 0.020185 -0.034185
9.56397 8.15141 4.28599 0.077533 -0.024158 -0.019595
9.09184 8.09275 11.38789 -0.968457 0.367233 2.108197
7.04670 8.88143 4.49138 -0.076830 0.044866 -0.036429
6.71917 8.83729 12.16484 -0.008533 0.020532 -0.031421
7.52852 6.07982 8.43060 -0.006050 -0.012697 -0.043282
6.43825 5.77857 15.52093 0.098758 0.036116 0.129459
5.03364 6.65883 7.83177 -0.018991 0.018906 -0.082860
3.99658 5.86043 15.79718 -0.047568 0.074654 -0.071691
5.33275 3.45011 16.31143 0.074221 -0.142232 -0.145484
5.24508 2.69260 13.68277 0.029995 -0.034857 0.042314
8.17016 7.66233 16.39188 0.038534 -0.004755 0.028583
1.17007 3.60753 15.76604 0.001099 -0.026836 -0.012381
1.65140 6.35040 14.73274 -0.235490 0.066468 -0.123308
6.85669 4.77425 17.95681 0.095571 0.142932 -0.195297
4.55602 5.62538 17.96027 0.352946 -0.053622 -0.213003
0.96997 1.11061 2.51920 0.001933 -0.015185 -0.007247
1.91101 2.92067 1.70578 0.005914 -0.015684 0.004994
0.89969 5.98315 2.57297 0.006833 0.002631 -0.001965
2.01151 7.69841 1.66639 -0.002029 -0.012178 0.022497
5.73694 0.83651 2.53741 0.005103 -0.010489 -0.022311
6.67964 2.59178 1.68331 0.002893 -0.010621 0.007048
5.73957 5.70577 2.54378 0.014058 0.012671 -0.002947
6.73312 7.44186 1.66745 0.008576 -0.018778 0.016175
5.94917 2.23706 13.16785 0.010176 0.057555 -0.054998
0.76669 0.14676 14.50707 0.034133 0.007323 -0.000786
7.53918 8.39969 16.33724 0.042133 0.031578 0.047079
1.44527 2.66748 15.79491 0.061292 0.017809 0.017838
1.17207 5.96888 15.48894 -0.096207 0.001147 0.068595
7.72020 5.18279 17.78147 0.068230 -0.143801 -0.037045
5.05892 5.88026 18.74934 0.069593 -0.175657 0.206571
3.67049 6.25402 16.64703 -0.110540 -0.064514 -0.330544
-----------------------------------------------------------------------------------
total drift: 0.068466 0.041707 0.029706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2699015637 eV
energy without entropy= -846.2817167704 energy(sigma->0) = -846.27383997
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.993 0.509 2.133
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.523 2.143
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.473 2.038
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.932 0.456 2.007
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.597 0.881 0.422 1.900
29 0.623 0.959 0.477 2.060
30 0.622 0.963 0.485 2.069
31 0.597 0.885 0.427 1.910
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.975 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.238 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.009 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.994 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.240 2.950 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.950 0.006 4.196
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.948 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.950 0.006 4.194
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.240 2.964 0.006 4.210
93 1.231 3.007 0.005 4.242
94 1.238 2.991 0.009 4.238
95 1.227 2.995 0.004 4.226
96 1.246 2.978 0.010 4.234
97 1.245 2.952 0.011 4.208
98 1.246 2.958 0.011 4.214
99 1.243 2.967 0.011 4.221
100 1.245 2.947 0.010 4.202
101 1.249 2.939 0.011 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.141 0.006 0.000 0.147
--------------------------------------------------
tot 108.10 239.21 16.05 363.35
total amount of memory used by VASP MPI-rank0 426126. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12060. 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): 1094.138
User time (sec): 903.589
System time (sec): 190.549
Elapsed time (sec): 1094.222
Maximum memory used (kb): 942732.
Average memory used (kb): N/A
Minor page faults: 305363
Major page faults: 0
Voluntary context switches: 22679