iterations/neb0_image06_iter15_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 00:18:09
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 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 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 1.60 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 0.348 0.537- 43 1.64 35 1.65 39 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 0.323 0.596 0.617- 39 1.62 99 1.63 51 1.64 94 1.71
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 0.840 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 0.814 0.122 0.617- 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 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 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 0.816 0.656 0.652- 97 1.64 92 1.66 82 1.67 62 1.68
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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.216 0.651- 95 1.63 78 1.63 96 1.66 76 1.68
31 0.580 0.512 0.713- 100 1.68 95 1.71 92 1.72 101 2.10 94 2.16
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 0.303 0.187 0.552- 3 1.64 7 1.65
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 0.357 0.441 0.596- 10 1.62 7 1.66
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 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.687 0.563- 14 1.62 10 1.64
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 0.375 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- 14 1.63 12 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 0.927 0.540 0.679- 29 1.67 24 1.68
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 0.783 0.200 0.556- 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 0.919 0.429 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 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 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 0.832 0.719 0.586- 28 1.65 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 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
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 0.666 0.577 0.655- 24 1.66 31 1.72
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.400 0.618 0.682- 117 1.00 10 1.71 31 2.16
95 0.562 0.343 0.695- 30 1.63 31 1.71
96 0.542 0.271 0.584- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.165 0.647 0.625- 114 0.98 10 1.63
100 0.696 0.478 0.764- 115 0.97 31 1.68
101 0.461 0.619 0.773- 116 1.02 31 2.10
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 0.615 0.229 0.561- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.117 0.614 0.659- 99 0.98
115 0.785 0.522 0.769- 100 0.97
116 0.511 0.596 0.810- 101 1.02
117 0.376 0.666 0.719- 94 1.00
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
0.303042890 0.088460000 0.609000980
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342812480 0.348270790 0.536930160
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323074020 0.596194150 0.617154750
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342581750 0.839953150 0.538972050
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813741240 0.121741690 0.616723560
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834879580 0.353190150 0.536075280
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.816498160 0.656278520 0.651680320
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838151890 0.855980960 0.544868200
0.964628880 0.387468000 0.650746330
0.543452140 0.215903400 0.650798730
0.579737420 0.511744300 0.713026980
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303307350 0.187397510 0.552427400
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356965210 0.441092310 0.596043300
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195277710 0.406682640 0.513938430
0.263719420 0.072158670 0.356370560
0.151270370 0.072263810 0.637303760
0.010392970 0.146599630 0.336202620
0.896386250 0.230579800 0.658092170
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376647360 0.687187680 0.562626750
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374509070 0.943856550 0.591633920
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183775110 0.865456270 0.519629610
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.926785520 0.540107470 0.678580390
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783302880 0.200207320 0.555953060
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919296900 0.428741350 0.585929380
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702742200 0.436224010 0.514467360
0.755190000 0.099409530 0.359906590
0.668072510 0.096875220 0.651044430
0.504645980 0.187864810 0.338000330
0.393085570 0.148505920 0.662505500
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832106960 0.718542030 0.585600390
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886129920 0.978241740 0.593518800
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690137600 0.907345170 0.519187860
0.772605710 0.623934630 0.359856240
0.666155330 0.576840460 0.654874890
0.516571310 0.683355240 0.334295690
0.399915850 0.618172970 0.682336760
0.562270010 0.342570020 0.695309330
0.542178360 0.270896270 0.583908930
0.829916890 0.780100210 0.698923600
0.121283330 0.365903550 0.672935080
0.164917460 0.646721080 0.625294330
0.696284270 0.477680990 0.763805860
0.460621620 0.619324010 0.772908430
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
0.614760000 0.228789420 0.560565100
0.081664920 0.015300270 0.618964090
0.768188580 0.858037360 0.695002460
0.148052350 0.268893050 0.674398570
0.116532760 0.614022500 0.659141730
0.784887220 0.521760410 0.769130040
0.510531600 0.596479070 0.809958540
0.376474360 0.665643490 0.718664810
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
0.30304289 0.08846000 0.60900098
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34281248 0.34827079 0.53693016
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32307402 0.59619415 0.61715475
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34258175 0.83995315 0.53897205
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81374124 0.12174169 0.61672356
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83487958 0.35319015 0.53607528
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81649816 0.65627852 0.65168032
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83815189 0.85598096 0.54486820
0.96462888 0.38746800 0.65074633
0.54345214 0.21590340 0.65079873
0.57973742 0.51174430 0.71302698
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30330735 0.18739751 0.55242740
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35696521 0.44109231 0.59604330
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19527771 0.40668264 0.51393843
0.26371942 0.07215867 0.35637056
0.15127037 0.07226381 0.63730376
0.01039297 0.14659963 0.33620262
0.89638625 0.23057980 0.65809217
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37664736 0.68718768 0.56262675
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37450907 0.94385655 0.59163392
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18377511 0.86545627 0.51962961
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92678552 0.54010747 0.67858039
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78330288 0.20020732 0.55595306
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91929690 0.42874135 0.58592938
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70274220 0.43622401 0.51446736
0.75519000 0.09940953 0.35990659
0.66807251 0.09687522 0.65104443
0.50464598 0.18786481 0.33800033
0.39308557 0.14850592 0.66250550
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83210696 0.71854203 0.58560039
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88612992 0.97824174 0.59351880
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69013760 0.90734517 0.51918786
0.77260571 0.62393463 0.35985624
0.66615533 0.57684046 0.65487489
0.51657131 0.68335524 0.33429569
0.39991585 0.61817297 0.68233676
0.56227001 0.34257002 0.69530933
0.54217836 0.27089627 0.58390893
0.82991689 0.78010021 0.69892360
0.12128333 0.36590355 0.67293508
0.16491746 0.64672108 0.62529433
0.69628427 0.47768099 0.76380586
0.46062162 0.61932401 0.77290843
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
0.61476000 0.22878942 0.56056510
0.08166492 0.01530027 0.61896409
0.76818858 0.85803736 0.69500246
0.14805235 0.26889305 0.67439857
0.11653276 0.61402250 0.65914173
0.78488722 0.52176041 0.76913004
0.51053160 0.59647907 0.80995854
0.37647436 0.66564349 0.71866481
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95294689 0.86198255 14.26748008
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34047451 3.39366202 12.57902797
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14813663 5.80950658 14.45850399
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33822620 8.18477228 12.62686472
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92935504 1.18628998 14.44840221
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13533379 3.44159784 12.55900012
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.95621935 6.39498791 15.26735800
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16722022 8.34095239 12.76499783
9.39965249 3.77561218 15.24547678
5.29557156 2.10383182 15.24670439
5.64914694 4.98660022 16.70456792
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95552388 1.82606130 12.94209235
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47838324 4.29814462 13.96391170
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90284850 3.96284578 12.04038508
2.56976642 0.70313717 8.34893544
1.47402689 0.70416169 14.93054855
0.10127243 1.42851371 7.87644740
8.73467446 2.24684336 15.41757277
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67017240 6.69617665 13.18103946
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64933622 9.19724026 13.86061015
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79076348 8.43328284 12.17371622
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03089468 5.26298002 15.89756423
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63275392 1.95088419 13.02469038
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95792317 4.17779291 13.72696602
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84774487 4.25070635 12.05277668
7.35881302 0.96867827 8.43177642
6.50991232 0.94398314 15.25246057
4.91743192 1.83061483 7.91856357
3.83035158 1.44708921 15.52096685
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10831649 7.00170347 13.71925854
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63473350 9.53230055 13.90476852
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72492162 8.84146169 12.16336704
7.52851727 6.07981869 8.43059684
6.49123071 5.62091803 15.34219936
5.03363615 6.65883213 7.83177245
3.89690802 6.02367524 15.98556727
5.47893890 3.33811190 16.28948448
5.28315944 2.63969994 13.67963156
8.08697575 7.60154608 16.37415845
1.18182358 3.56548128 15.76530772
1.60700850 6.30185715 14.64919547
6.78481674 4.65467642 17.89419927
4.48844446 6.03489134 18.10745137
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
5.99041816 2.22939732 13.13273978
0.79576911 0.14909073 14.50089263
7.48547534 8.36099061 16.28229523
1.44266948 2.62017992 15.79959389
1.13553250 5.98323173 15.44216153
7.64819224 5.08420040 18.01893246
4.97478328 5.81228293 18.97544949
3.66848664 6.48624317 16.83664920
--------------------------------------------------------------------------------------------------------
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 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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) : 0.4226523E+04 (-0.2384787E+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 = 45930.13141624
-Hartree energ DENC = -76059.05377215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.05089082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01585511
eigenvalues EBANDS = -1916.68168660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.52261982 eV
energy without entropy = 4226.50676471 energy(sigma->0) = 4226.51733478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4652682E+04 (-0.4555989E+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 = 45930.13141624
-Hartree energ DENC = -76059.05377215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.05089082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02046887
eigenvalues EBANDS = -6569.36822221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.15930202 eV
energy without entropy = -426.17977089 energy(sigma->0) = -426.16612498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5142632E+03 (-0.5119210E+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 = 45930.13141624
-Hartree energ DENC = -76059.05377215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.05089082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01165124
eigenvalues EBANDS = -7083.62256203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.42245948 eV
energy without entropy = -940.43411072 energy(sigma->0) = -940.42634322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1236390E+02 (-0.1231816E+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 = 45930.13141624
-Hartree energ DENC = -76059.05377215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.05089082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163637
eigenvalues EBANDS = -7095.98644853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.78636084 eV
energy without entropy = -952.79799721 energy(sigma->0) = -952.79023963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4016125E+00 (-0.4011081E+00)
number of electron 560.0000504 magnetization
augmentation part 51.8498012 magnetization
Broyden mixing:
rms(total) = 0.80777E+01 rms(broyden)= 0.80721E+01
rms(prec ) = 0.83911E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -76059.05377215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.05089082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163483
eigenvalues EBANDS = -7096.38805948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.18797334 eV
energy without entropy = -953.19960817 energy(sigma->0) = -953.19185161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077514E+03 (-0.4708620E+02)
number of electron 560.0000428 magnetization
augmentation part 42.1518930 magnetization
Broyden mixing:
rms(total) = 0.37367E+01 rms(broyden)= 0.37344E+01
rms(prec ) = 0.37694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
1.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77366.33243103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.73011538
PAW double counting = 45630.30319847 -45233.51576297
entropy T*S EENTRO = 0.01159891
eigenvalues EBANDS = -5741.48187570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.43656970 eV
energy without entropy = -845.44816861 energy(sigma->0) = -845.44043601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4292939E+00 (-0.1433127E+01)
number of electron 560.0000425 magnetization
augmentation part 41.5157044 magnetization
Broyden mixing:
rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01
rms(prec ) = 0.14853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
1.2702 1.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77571.50414043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.34812788
PAW double counting = 64780.01351968 -64382.77065358
entropy T*S EENTRO = 0.01258075
eigenvalues EBANDS = -5546.95529728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00727575 eV
energy without entropy = -845.01985650 energy(sigma->0) = -845.01146934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3334781E+00 (-0.9219518E-01)
number of electron 560.0000426 magnetization
augmentation part 41.7053660 magnetization
Broyden mixing:
rms(total) = 0.60100E+00 rms(broyden)= 0.60098E+00
rms(prec ) = 0.61845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
1.0816 1.0816 2.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77673.28921269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.34143220
PAW double counting = 74568.11747456 -74170.94459007
entropy T*S EENTRO = 0.01182951
eigenvalues EBANDS = -5448.75931839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67379764 eV
energy without entropy = -844.68562715 energy(sigma->0) = -844.67774081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.5017794E-01 (-0.4183166E-01)
number of electron 560.0000425 magnetization
augmentation part 41.6433041 magnetization
Broyden mixing:
rms(total) = 0.87805E-01 rms(broyden)= 0.87762E-01
rms(prec ) = 0.99550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
2.5080 1.0352 1.0352 1.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77802.11524630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12511405
PAW double counting = 82346.86066775 -81950.20239105
entropy T*S EENTRO = 0.01176245
eigenvalues EBANDS = -5325.15211383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62361970 eV
energy without entropy = -844.63538215 energy(sigma->0) = -844.62754052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1697500E-02 (-0.6965396E-02)
number of electron 560.0000425 magnetization
augmentation part 41.5992810 magnetization
Broyden mixing:
rms(total) = 0.56893E-01 rms(broyden)= 0.56858E-01
rms(prec ) = 0.66716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
2.5585 1.6835 1.0218 1.0218 0.7128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77828.46082644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.70179382
PAW double counting = 81885.40295674 -81488.71960138
entropy T*S EENTRO = 0.01213093
eigenvalues EBANDS = -5299.40696310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62192220 eV
energy without entropy = -844.63405312 energy(sigma->0) = -844.62596584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4316809E-02 (-0.7512387E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6111179 magnetization
Broyden mixing:
rms(total) = 0.32109E-01 rms(broyden)= 0.32105E-01
rms(prec ) = 0.42613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.4834 2.2602 1.0230 1.0230 1.0238 1.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77842.61099630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.85639569
PAW double counting = 81703.02877163 -81306.26176043
entropy T*S EENTRO = 0.01205433
eigenvalues EBANDS = -5285.49065754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61760539 eV
energy without entropy = -844.62965972 energy(sigma->0) = -844.62162350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3759347E-02 (-0.7310914E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6114507 magnetization
Broyden mixing:
rms(total) = 0.12443E-01 rms(broyden)= 0.12430E-01
rms(prec ) = 0.22966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.9389 2.5079 1.1419 1.1419 0.9038 0.9362 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77862.18898282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.99796824
PAW double counting = 81387.71648706 -80990.88543635
entropy T*S EENTRO = 0.01198239
eigenvalues EBANDS = -5266.11445179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61384604 eV
energy without entropy = -844.62582844 energy(sigma->0) = -844.61784017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2177471E-03 (-0.4049701E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6166081 magnetization
Broyden mixing:
rms(total) = 0.13675E-01 rms(broyden)= 0.13668E-01
rms(prec ) = 0.18738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
3.0165 2.5280 1.0998 1.0998 1.1483 1.1483 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77878.16528868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08914058
PAW double counting = 81294.93711826 -80898.05654374
entropy T*S EENTRO = 0.01205952
eigenvalues EBANDS = -5250.27913696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61406379 eV
energy without entropy = -844.62612331 energy(sigma->0) = -844.61808363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2670912E-02 (-0.2613792E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6151910 magnetization
Broyden mixing:
rms(total) = 0.94198E-02 rms(broyden)= 0.94117E-02
rms(prec ) = 0.13259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
3.3100 2.5123 1.6868 1.0059 1.0059 1.0621 0.8985 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77886.38159520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11790611
PAW double counting = 81345.31047577 -80948.43158893
entropy T*S EENTRO = 0.01208681
eigenvalues EBANDS = -5242.09260649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61673470 eV
energy without entropy = -844.62882151 energy(sigma->0) = -844.62076364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3544827E-02 (-0.6920453E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6146404 magnetization
Broyden mixing:
rms(total) = 0.45214E-02 rms(broyden)= 0.45182E-02
rms(prec ) = 0.72239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
4.9170 2.8009 2.4900 1.0435 1.0435 1.0863 1.0863 0.8650 0.9127 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77895.47695331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15041886
PAW double counting = 81396.14578396 -80999.26486861
entropy T*S EENTRO = 0.01209792
eigenvalues EBANDS = -5233.03534557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62027953 eV
energy without entropy = -844.63237744 energy(sigma->0) = -844.62431217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3983653E-02 (-0.9458964E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6126044 magnetization
Broyden mixing:
rms(total) = 0.39945E-02 rms(broyden)= 0.39916E-02
rms(prec ) = 0.46311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7643
5.7293 2.8094 2.4616 1.4583 1.0501 1.0501 1.0176 1.0176 1.0183 0.8626
0.9324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77903.98716510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16979602
PAW double counting = 81454.80295124 -81057.92999450
entropy T*S EENTRO = 0.01208970
eigenvalues EBANDS = -5224.54052776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62426318 eV
energy without entropy = -844.63635288 energy(sigma->0) = -844.62829308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1444665E-02 (-0.3528122E-04)
number of electron 560.0000425 magnetization
augmentation part 41.6121438 magnetization
Broyden mixing:
rms(total) = 0.25018E-02 rms(broyden)= 0.24989E-02
rms(prec ) = 0.29256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
5.9785 2.8070 2.4504 1.6704 1.0490 1.0490 1.0116 1.0116 0.9659 0.9659
0.8235 0.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77905.37262532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16663999
PAW double counting = 81427.92097096 -81031.04875960
entropy T*S EENTRO = 0.01209591
eigenvalues EBANDS = -5223.15261702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62570785 eV
energy without entropy = -844.63780376 energy(sigma->0) = -844.62973982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.4646023E-03 (-0.3053471E-05)
number of electron 560.0000425 magnetization
augmentation part 41.6124323 magnetization
Broyden mixing:
rms(total) = 0.19383E-02 rms(broyden)= 0.19381E-02
rms(prec ) = 0.22710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7924
6.7426 2.8285 2.4888 2.2053 1.1348 1.1348 1.0491 1.0491 0.9191 0.9245
0.9245 0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77905.74906334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16346115
PAW double counting = 81422.17783510 -81025.30554208
entropy T*S EENTRO = 0.01210066
eigenvalues EBANDS = -5222.77355116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62617245 eV
energy without entropy = -844.63827311 energy(sigma->0) = -844.63020600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.6226086E-03 (-0.5212542E-05)
number of electron 560.0000425 magnetization
augmentation part 41.6129671 magnetization
Broyden mixing:
rms(total) = 0.82632E-03 rms(broyden)= 0.82514E-03
rms(prec ) = 0.10153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8122
7.2965 3.2152 2.5700 2.3742 0.9963 0.9963 1.1432 1.1432 1.0514 1.0514
0.9480 0.9480 0.8187 0.8187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77906.15700156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15877377
PAW double counting = 81418.06696959 -81021.19510719
entropy T*S EENTRO = 0.01210233
eigenvalues EBANDS = -5222.36111923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62679506 eV
energy without entropy = -844.63889739 energy(sigma->0) = -844.63082917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.1987800E-03 (-0.2300990E-05)
number of electron 560.0000425 magnetization
augmentation part 41.6129376 magnetization
Broyden mixing:
rms(total) = 0.70370E-03 rms(broyden)= 0.70315E-03
rms(prec ) = 0.80217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8349
7.6950 3.4574 2.6926 2.4213 1.4059 1.1419 1.1419 0.9554 0.9554 1.0313
1.0313 0.8587 0.8587 0.9385 0.9385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77906.33324646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15877143
PAW double counting = 81419.25560232 -81022.38450692
entropy T*S EENTRO = 0.01210176
eigenvalues EBANDS = -5222.18430320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62699384 eV
energy without entropy = -844.63909559 energy(sigma->0) = -844.63102776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8103261E-04 (-0.8294509E-06)
number of electron 560.0000425 magnetization
augmentation part 41.6129040 magnetization
Broyden mixing:
rms(total) = 0.46936E-03 rms(broyden)= 0.46922E-03
rms(prec ) = 0.52931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
7.7356 3.8840 2.7752 2.3857 1.9449 0.9990 0.9990 1.1790 1.1790 1.0399
1.0399 0.9470 0.9470 0.8535 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77906.34908304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15941581
PAW double counting = 81419.52015909 -81022.64847662
entropy T*S EENTRO = 0.01210066
eigenvalues EBANDS = -5222.16977800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62707487 eV
energy without entropy = -844.63917553 energy(sigma->0) = -844.63110842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3689904E-04 (-0.5124202E-06)
number of electron 560.0000425 magnetization
augmentation part 41.6129256 magnetization
Broyden mixing:
rms(total) = 0.25237E-03 rms(broyden)= 0.25221E-03
rms(prec ) = 0.28744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
7.8685 4.1399 2.7840 2.4290 1.7709 1.2546 1.2546 0.9932 0.9932 1.1384
1.1384 0.9895 0.9895 0.8537 0.8537 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77906.32255661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15973111
PAW double counting = 81420.64084594 -81023.76865663
entropy T*S EENTRO = 0.01210176
eigenvalues EBANDS = -5222.19716457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62711177 eV
energy without entropy = -844.63921353 energy(sigma->0) = -844.63114569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1093387E-04 (-0.1758734E-06)
number of electron 560.0000425 magnetization
augmentation part 41.6128761 magnetization
Broyden mixing:
rms(total) = 0.16192E-03 rms(broyden)= 0.16184E-03
rms(prec ) = 0.18600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8389
7.9328 4.2863 2.7971 2.4620 1.8288 1.8288 0.9971 0.9971 1.1849 1.1849
1.1300 1.1300 0.9631 0.9631 0.9268 0.8344 0.8269 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77906.33588034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16047339
PAW double counting = 81420.58040376 -81023.70834017
entropy T*S EENTRO = 0.01210280
eigenvalues EBANDS = -5222.18446938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62712270 eV
energy without entropy = -844.63922551 energy(sigma->0) = -844.63115697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4784240E-05 (-0.8742109E-07)
number of electron 560.0000425 magnetization
augmentation part 41.6128761 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.13141624
-Hartree energ DENC = -77906.34153616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16075910
PAW double counting = 81420.37311107 -81023.50110416
entropy T*S EENTRO = 0.01210251
eigenvalues EBANDS = -5222.17904707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62712749 eV
energy without entropy = -844.63923000 energy(sigma->0) = -844.63116166
--------------------------------------------------------------------------------------------------------
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 -90.2416 2 -90.2669 3 -90.0979 4 -89.9901 5 -90.0121
6 -90.2239 7 -90.4068 8 -90.1391 9 -90.2151 10 -90.2665
11 -89.9668 12 -90.3393 13 -90.2127 14 -90.2076 15 -90.3782
16 -90.2457 17 -90.9982 18 -90.0029 19 -90.2874 20 -90.1936
21 -90.3066 22 -90.1734 23 -90.1452 24 -90.5206 25 -89.9852
26 -90.4656 27 -90.1901 28 -91.0564 29 -90.6560 30 -90.4111
31 -90.9149 32 -75.4951 33 -76.2226 34 -76.1364 35 -75.9490
36 -76.5087 37 -76.0462 38 -76.1313 39 -75.8448 40 -76.0806
41 -76.1719 42 -76.0887 43 -75.6869 44 -76.1446 45 -76.2234
46 -76.1476 47 -76.5552 48 -75.5224 49 -75.9370 50 -76.0917
51 -76.0758 52 -76.4875 53 -76.1494 54 -76.1449 55 -76.1253
56 -76.0706 57 -76.2368 58 -76.0707 59 -76.2699 60 -76.0813
61 -76.0402 62 -76.3729 63 -75.5237 64 -76.4049 65 -76.1185
66 -76.7601 67 -76.5556 68 -76.3349 69 -76.1006 70 -76.4347
71 -76.0907 72 -76.2431 73 -76.0731 74 -76.4060 75 -76.2130
76 -76.5704 77 -76.2375 78 -76.1615 79 -75.5493 80 -76.0254
81 -76.0796 82 -76.3712 83 -76.5482 84 -76.1494 85 -76.1417
86 -76.7761 87 -76.0704 88 -76.4169 89 -76.0577 90 -76.3224
91 -76.1283 92 -75.8050 93 -76.1439 94 -76.7248 95 -75.9342
96 -76.2457 97 -76.1331 98 -76.2037 99 -75.9388 100 -75.4097
101 -74.9381 102 -38.9827 103 -40.7277 104 -39.0217 105 -40.6973
106 -38.9934 107 -40.7651 108 -39.0256 109 -40.7594 110 -40.2250
111 -40.2380 112 -40.3754 113 -40.0519 114 -40.0123 115 -39.7887
116 -38.5896 117 -39.9465
E-fermi : -1.4779 XC(G=0): -6.1468 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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2 -21.8041 2.00000
3 -21.6597 2.00000
4 -21.5859 2.00000
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258 -3.0399 2.00000
259 -3.0233 2.00000
260 -3.0019 2.00000
261 -2.9791 2.00000
262 -2.9669 2.00000
263 -2.9525 2.00000
264 -2.9271 2.00000
265 -2.8591 2.00000
266 -2.8300 2.00000
267 -2.8092 2.00000
268 -2.7952 2.00000
269 -2.7823 2.00000
270 -2.7390 2.00000
271 -2.7088 2.00000
272 -2.6570 2.00000
273 -2.6246 2.00000
274 -2.6051 2.00000
275 -2.5989 2.00000
276 -2.5328 2.00000
277 -2.4631 2.00000
278 -2.3996 2.00000
279 -2.0071 2.00118
280 -1.6464 2.00034
281 2.4946 -0.00000
282 3.0734 -0.00000
283 3.3433 -0.00000
284 3.7669 -0.00000
285 4.3634 0.00000
286 4.3859 0.00000
287 4.4066 0.00000
288 4.4646 0.00000
289 4.6586 0.00000
290 4.7133 0.00000
291 4.8436 0.00000
292 4.9663 0.00000
293 5.1009 0.00000
294 5.2109 0.00000
295 5.2413 0.00000
296 5.3197 0.00000
297 5.3353 0.00000
298 5.3701 0.00000
299 5.4415 0.00000
300 5.5080 0.00000
301 5.5344 0.00000
302 5.6394 0.00000
303 5.7329 0.00000
304 5.7653 0.00000
305 5.8039 0.00000
306 5.8914 0.00000
307 5.9685 0.00000
308 6.0006 0.00000
309 6.0696 0.00000
310 6.1473 0.00000
311 6.1707 0.00000
312 6.2056 0.00000
313 6.2372 0.00000
314 6.2536 0.00000
315 6.3283 0.00000
316 6.3483 0.00000
317 6.3644 0.00000
318 6.3982 0.00000
319 6.4280 0.00000
320 6.4662 0.00000
321 6.5474 0.00000
322 6.5600 0.00000
323 6.5867 0.00000
324 6.6183 0.00000
325 6.6417 0.00000
326 6.6617 0.00000
327 6.7079 0.00000
328 6.7369 0.00000
329 6.7888 0.00000
330 6.8041 0.00000
331 6.8329 0.00000
332 6.8453 0.00000
333 6.8731 0.00000
334 6.9043 0.00000
335 6.9371 0.00000
336 6.9648 0.00000
337 6.9849 0.00000
338 7.0406 0.00000
339 7.0608 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7670 2.00000
3 -21.7037 2.00000
4 -21.6258 2.00000
5 -21.5351 2.00000
6 -21.4920 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
19.202 26.796 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.796 37.397 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.002 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.011 0.075 -0.082 -0.006 -0.033
-7.077 3.881 -0.118 -0.006 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.059 -0.118 -1.968 -0.016 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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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 57443.96065 57471.95225-68985.96995 -38.01682 337.93157 -125.60246
Hartree 67500.19044 67210.67282-56804.51397 13.23371 351.86344 -62.31446
E(xc) -2608.98936 -2607.31215 -2608.44062 0.72668 -0.09140 -0.21155
Local ************************117898.57796 42.59700 -699.45713 153.59356
n-local -803.48094 -796.01694 -782.11505 -10.98694 -2.59549 -2.35250
augment 336.40836 331.30600 328.87573 0.35329 0.70245 2.51230
Kinetic 10542.17660 10460.49560 10420.71094 2.69763 9.47230 36.42412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.9669808 -33.3168191 -49.2777691 10.6045495 -2.1742661 2.0490063
in kB -17.2620175 -23.9961603 -35.4919010 7.6378381 -1.5659970 1.4757796
external PRESSURE = -25.5833596 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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-.823E+02 0.627E+02 -.909E+03 0.679E+02 -.889E+02 0.926E+03 0.143E+02 0.264E+02 -.164E+02 0.122E-03 -.398E-03 0.686E-03
0.109E+03 -.118E+03 -.821E+03 -.130E+03 0.130E+03 0.805E+03 0.233E+02 -.139E+02 0.168E+02 -.849E-04 -.388E-03 0.324E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.100E-05 -.154E-04 0.394E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.266E-04 -.753E-04 -.363E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.267E-05 0.424E-04 0.122E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.333E-04 0.119E-03 -.312E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.137E-04 -.851E-05 0.900E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.778E-04 -.709E-04 -.371E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 0.388E-05 0.174E-04 0.179E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.796E-04 0.116E-03 -.610E-05
-.305E+02 0.388E+02 -.279E+02 0.360E+02 -.419E+02 0.234E+02 -.552E+01 0.315E+01 0.451E+01 -.239E-04 0.107E-04 0.626E-04
0.457E+02 0.542E+02 -.952E+02 -.516E+02 -.589E+02 0.918E+02 0.580E+01 0.466E+01 0.341E+01 -.486E-04 0.541E-05 0.519E-05
0.479E+02 -.750E+02 -.145E+03 -.529E+02 0.815E+02 0.145E+03 0.501E+01 -.654E+01 0.531E+00 -.586E-04 0.323E-04 0.461E-04
-.250E+02 0.747E+02 -.161E+03 0.273E+02 -.823E+02 0.162E+03 -.233E+01 0.774E+01 -.400E+00 -.226E-04 0.651E-04 0.138E-03
0.281E+02 -.360E+01 -.198E+03 -.323E+02 0.109E+01 0.204E+03 0.414E+01 0.255E+01 -.659E+01 0.881E-06 -.202E-04 0.677E-04
-.857E+02 -.340E+02 -.156E+03 0.928E+02 0.376E+02 0.157E+03 -.739E+01 -.345E+01 -.124E+01 -.234E-04 -.903E-04 0.468E-04
-.221E+02 0.328E+01 -.177E+03 0.244E+02 -.424E+01 0.181E+03 -.330E+01 0.154E+01 -.589E+01 0.181E-04 -.860E-04 -.106E-04
0.460E+02 -.666E+02 -.186E+03 -.476E+02 0.699E+02 0.193E+03 0.159E+01 -.345E+01 -.645E+01 -.627E-05 -.292E-04 0.806E-04
-----------------------------------------------------------------------------------------------
-.938E+02 -.824E+02 0.364E+02 0.102E-11 0.483E-12 0.233E-11 0.938E+02 0.824E+02 -.364E+02 0.219E-03 -.558E-03 0.317E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003791 0.077478 0.131451
3.60745 1.20693 7.19747 -0.072110 -0.056147 -0.012943
2.95295 0.86198 14.26748 0.043219 -0.000030 -0.032494
0.94443 3.87244 3.50819 -0.010804 -0.033017 0.033270
0.87618 3.72096 10.83849 -0.086597 0.434391 -0.450572
3.39064 3.61268 5.35788 -0.005925 0.015478 -0.022937
3.34047 3.39366 12.57903 0.117737 0.167750 0.360142
1.22142 6.14950 8.95038 -0.099870 -0.198166 0.251162
3.66488 6.08197 7.18600 -0.019950 0.004781 0.097907
3.14814 5.80951 14.45850 0.098738 0.095922 0.355159
1.07195 8.73013 3.43572 0.005313 -0.003575 0.027748
0.82611 8.53496 10.86184 0.275301 -0.139471 -0.018444
3.47007 8.49364 5.35472 -0.006228 -0.038941 -0.027477
3.33823 8.18477 12.62686 0.019842 -0.048945 0.075722
6.05402 1.68671 9.06180 0.026603 -0.046385 -0.146385
8.43817 0.96283 7.22206 0.072103 -0.020067 -0.044547
7.92936 1.18629 14.44840 -0.103292 -0.014295 0.032202
5.77992 3.59475 3.48153 0.051368 -0.012240 0.044860
5.81259 4.13731 10.80144 -0.208728 0.825059 -0.164898
8.21829 3.38571 5.37797 0.023668 0.041793 -0.024484
8.13533 3.44160 12.55900 -0.024554 0.004621 0.032430
6.12592 6.61369 9.02469 -0.052981 -0.058871 0.165874
8.50051 5.89070 7.14882 0.055565 0.029966 0.079267
7.95622 6.39499 15.26736 -0.798831 -0.216757 0.058312
5.85112 8.47203 3.45956 0.037931 0.000451 0.057324
5.71534 9.01134 10.85393 0.413155 -0.650444 0.635337
8.31669 8.28469 5.30648 -0.000796 0.010235 -0.050633
8.16722 8.34095 12.76500 -0.066394 0.063029 0.014499
9.39965 3.77561 15.24548 0.017374 -0.049972 0.020365
5.29557 2.10383 15.24670 -0.091069 0.734173 0.387110
5.64915 4.98660 16.70457 -0.079830 0.466487 0.884195
0.66226 0.16681 2.42295 -0.010274 -0.011862 -0.003391
0.75887 0.29854 10.27441 -0.112856 0.017352 -0.092940
2.90234 2.36454 6.28998 0.001495 0.022989 0.006882
2.95552 1.82606 12.94209 -0.029956 0.084375 0.000836
1.46938 2.63659 2.52250 0.008921 0.032825 -0.011798
1.48663 2.71351 9.72389 -0.021909 -0.155883 -0.101179
4.03951 4.78911 6.27773 0.020789 -0.087585 -0.034748
3.47838 4.29814 13.96391 0.047030 0.129791 0.182146
4.49760 3.02877 4.31449 0.038284 -0.020361 -0.017820
4.33448 3.67200 11.26242 -0.489702 -0.649101 1.306876
2.13493 4.26225 4.55615 -0.049793 0.021941 -0.007736
1.90285 3.96285 12.04039 -0.005207 0.030419 0.017451
2.56977 0.70314 8.34894 0.037642 -0.003572 -0.044210
1.47403 0.70416 14.93055 -0.070245 -0.003871 0.007268
0.10127 1.42851 7.87645 -0.042577 0.023920 -0.053391
8.73467 2.24684 15.41757 0.034027 0.049759 0.033394
0.45962 5.08884 2.57202 -0.006239 -0.003603 0.003397
0.65559 5.15467 10.10537 -0.238841 0.148650 -0.428973
2.96912 7.25033 6.28584 -0.016209 0.061777 -0.035250
3.67017 6.69618 13.18104 0.077881 0.191385 0.201657
1.58035 7.44972 2.50044 0.005549 -0.010754 -0.006296
1.36834 7.60243 9.65692 -0.024869 0.106644 0.013800
4.07443 9.68731 6.28742 0.020452 -0.043490 -0.006308
3.64934 9.19724 13.86061 -0.028741 -0.067391 -0.051145
4.60886 7.90561 4.34981 0.026479 0.003118 -0.001462
4.25067 8.49844 11.33230 0.296744 0.083789 -0.300601
2.24022 9.12930 4.50392 -0.034738 0.024661 -0.002289
1.79076 8.43328 12.17372 0.002443 -0.038638 0.000740
2.66471 5.64461 8.39878 0.063591 0.021842 -0.088373
0.24468 6.27738 7.66230 -0.019133 0.059801 -0.092683
9.03089 5.26298 15.89756 -0.136670 0.079388 0.020828
5.40179 9.64412 2.45033 0.006450 -0.013770 -0.011351
5.57307 0.80063 10.34514 0.077270 -0.043342 0.210026
7.93010 1.91788 6.01076 -0.027611 0.038027 0.010910
7.63275 1.95088 13.02469 0.022857 0.030580 -0.019083
6.30340 2.32626 2.53849 -0.014847 0.017423 -0.009224
6.38445 3.18246 9.61212 0.067409 -0.075311 0.145903
8.53081 4.35370 6.64493 -0.008976 -0.101702 -0.063086
8.95792 4.17779 13.72697 0.026646 0.025784 0.034262
9.46665 3.22759 4.35691 0.067502 -0.026780 -0.029038
9.18737 3.20005 11.41404 1.196969 -0.314068 -1.840815
6.94432 3.96806 4.55966 -0.058433 0.016054 -0.014591
6.84774 4.25071 12.05278 -0.018764 0.017902 -0.020772
7.35881 0.96868 8.43178 -0.074390 0.022718 0.047619
6.50991 0.94398 15.25246 -0.141848 0.190665 0.027713
4.91743 1.83061 7.91856 0.050890 0.010041 0.050105
3.83035 1.44709 15.52097 0.183576 0.004828 -0.004192
5.36508 4.78358 2.47861 -0.007075 0.006264 -0.033131
5.69316 5.66081 10.26478 -0.189316 0.066986 -0.355888
8.01512 6.79763 5.89224 -0.030951 0.051171 -0.024691
8.10832 7.00170 13.71926 0.044227 -0.142217 0.187709
6.34351 7.18914 2.52059 0.008420 0.009841 -0.010022
6.28342 8.11344 9.62901 -0.014953 0.096753 -0.099329
8.63301 9.22321 6.59846 0.009331 -0.040570 -0.010009
8.63473 9.53230 13.90477 0.017657 0.020056 -0.008548
9.56397 8.15141 4.28599 0.075173 -0.024549 -0.015204
9.09184 8.09275 11.38789 -0.680755 0.317706 1.650148
7.04670 8.88143 4.49138 -0.074027 0.044827 -0.031906
6.72492 8.84146 12.16337 -0.004153 0.011682 -0.005504
7.52852 6.07982 8.43060 -0.007750 -0.012887 -0.038395
6.49123 5.62092 15.34220 -0.571480 0.237024 1.056107
5.03364 6.65883 7.83177 -0.016501 0.017526 -0.077064
3.89691 6.02368 15.98557 0.564083 -1.339504 -2.927511
5.47894 3.33811 16.28948 -0.650259 0.963164 -0.005824
5.28316 2.63970 13.67963 -0.039763 -0.092581 0.024534
8.08698 7.60155 16.37416 0.033530 -0.029637 -0.039099
1.18182 3.56548 15.76531 -0.037969 -0.043186 -0.041174
1.60701 6.30186 14.64920 -0.050539 0.013100 0.159896
6.78482 4.65468 17.89420 -0.033166 0.224821 0.138214
4.48844 6.03489 18.10745 2.933194 -2.187858 0.522079
0.96997 1.11061 2.51920 0.002190 -0.016114 -0.007915
1.91101 2.92067 1.70578 0.006752 -0.015809 0.004429
0.89969 5.98315 2.57297 0.008123 0.005262 -0.002868
2.01151 7.69841 1.66639 -0.000836 -0.011810 0.019468
5.73694 0.83651 2.53741 0.004544 -0.012303 -0.023219
6.67964 2.59178 1.68331 0.002350 -0.011343 0.007550
5.73957 5.70577 2.54378 0.014155 0.015053 -0.003618
6.73312 7.44186 1.66745 0.007278 -0.017332 0.014451
5.99042 2.22940 13.13274 -0.044045 -0.004736 -0.009396
0.79577 0.14909 14.50089 -0.078316 -0.035386 -0.020196
7.48548 8.36099 16.28230 0.032198 -0.042904 0.008384
1.44267 2.62018 15.79959 -0.000158 0.056101 -0.003259
1.13553 5.98323 15.44216 -0.091985 0.040707 0.021159
7.64819 5.08420 18.01893 -0.315225 0.200677 -0.274985
4.97478 5.81228 18.97545 -0.940935 0.572573 -1.511026
3.66849 6.48624 16.83665 -0.107286 -0.172221 0.088063
-----------------------------------------------------------------------------------
total drift: 0.045285 -0.001317 0.023745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.6271274867 eV
energy without entropy= -844.6392299974 energy(sigma->0) = -844.63116166
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.505 2.127
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.602 0.914 0.462 1.978
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.948 0.469 2.037
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 0.625 0.990 0.519 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.616 0.923 0.447 1.986
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.623 0.953 0.471 2.047
30 0.622 0.959 0.480 2.061
31 0.588 0.773 0.329 1.690
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 4.228
35 1.236 2.978 0.006 4.219
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 1.234 2.987 0.006 4.227
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
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 1.238 2.983 0.006 4.227
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 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
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 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.948 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.968 0.004 4.201
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 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.242 2.932 0.006 4.180
93 1.231 3.007 0.005 4.242
94 1.232 2.961 0.007 4.200
95 1.229 2.963 0.004 4.197
96 1.246 2.978 0.010 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.955 0.011 4.212
99 1.245 2.960 0.011 4.217
100 1.240 2.952 0.009 4.201
101 1.261 2.825 0.007 4.094
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 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.158
116 0.143 0.004 0.000 0.148
117 0.135 0.006 0.000 0.142
--------------------------------------------------
tot 108.06 238.82 15.89 362.78
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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): 1096.211
User time (sec): 905.124
System time (sec): 191.087
Elapsed time (sec): 1096.699
Maximum memory used (kb): 941680.
Average memory used (kb): N/A
Minor page faults: 312902
Major page faults: 0
Voluntary context switches: 23761