./iterations/neb0_image06_iter57_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 15:19:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 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 1.64 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 1.59 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 0.536- 39 1.64 43 1.64 35 1.65 41 1.66
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 0.322 0.593 0.615- 39 1.61 99 1.63 51 1.64 94 1.66
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 0.810 0.125 0.618- 66 1.65 76 1.65 47 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 0.354 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 0.659 0.654- 92 1.62 97 1.64 82 1.68 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 1.65
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.577 0.514 0.716- 95 1.66 92 1.68 100 1.68 101 1.71 94 2.06
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 0.187 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 0.354 0.438 0.594- 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 1.66
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 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 0.638- 111 0.98 3 1.64
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 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 0.378 0.689 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 0.945 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 0.864 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 0.920 0.539 0.679- 29 1.66 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 0.782 0.201 0.556- 21 1.64 17 1.65
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 0.429 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 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.111 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.151 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 0.829 0.719 0.587- 28 1.66 24 1.68
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 0.880 0.979 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 0.689 0.907 0.519- 28 1.64 26 1.65
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.600 0.675- 117 1.01 10 1.66 31 2.06
95 0.546 0.354 0.696- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.98 30 1.66
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.63
99 0.168 0.651 0.628- 114 0.98 10 1.63
100 0.698 0.484 0.766- 115 0.97 31 1.68
101 0.470 0.587 0.765- 116 0.98 31 1.71
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 0.612 0.228 0.562- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.770 0.859 0.696- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.117 0.613 0.661- 99 0.98
115 0.785 0.532 0.763- 100 0.97
116 0.513 0.604 0.803- 101 0.98
117 0.381 0.644 0.712- 94 1.01
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
0.302448730 0.088914100 0.609235040
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342853340 0.346197810 0.535843240
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321967190 0.592563800 0.614796450
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.343118870 0.841180400 0.538874270
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.809566170 0.124545650 0.617786160
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834773700 0.353613220 0.536023220
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811970940 0.659346440 0.653909000
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836494500 0.855960200 0.545533190
0.962768660 0.388420500 0.650993100
0.537850610 0.227803690 0.652066020
0.577429000 0.514101090 0.716369000
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301695320 0.186624980 0.552182750
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.353542500 0.438064870 0.594179080
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195291850 0.407248100 0.513547700
0.263719420 0.072158670 0.356370560
0.150058190 0.072298530 0.637694660
0.010392970 0.146599630 0.336202620
0.897399210 0.230903860 0.658595600
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377908760 0.689034110 0.562602300
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.375141580 0.944963880 0.591591780
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183570930 0.864129300 0.519678170
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920111270 0.539010930 0.679298590
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781859090 0.201396790 0.556315910
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920053580 0.428880630 0.585758580
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703006690 0.437283300 0.514253000
0.755190000 0.099409530 0.359906590
0.664240620 0.111203700 0.653360620
0.504645980 0.187864810 0.338000330
0.391473990 0.151188690 0.662570510
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828729740 0.718501940 0.587056590
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879579280 0.978646080 0.595012610
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689297720 0.907067170 0.519046670
0.772605710 0.623934630 0.359856240
0.661941040 0.589778800 0.662411220
0.516571310 0.683355240 0.334295690
0.411412930 0.599760910 0.674970680
0.546326380 0.353937020 0.696063320
0.540563470 0.275404060 0.584049620
0.835460380 0.784684020 0.699682560
0.119953160 0.368416210 0.672949690
0.167960910 0.650578360 0.628275880
0.698274330 0.483998900 0.765943250
0.469895890 0.587405150 0.765499120
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
0.611711510 0.228150540 0.561609640
0.080983830 0.015203710 0.618975540
0.770062910 0.859490210 0.696031640
0.147779390 0.271662430 0.674229800
0.116991110 0.613218840 0.660639730
0.784981730 0.532154290 0.763438060
0.513138040 0.604422990 0.802556930
0.380979630 0.643736280 0.711944860
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
0.30244873 0.08891410 0.60923504
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34285334 0.34619781 0.53584324
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32196719 0.59256380 0.61479645
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34311887 0.84118040 0.53887427
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80956617 0.12454565 0.61778616
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83477370 0.35361322 0.53602322
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81197094 0.65934644 0.65390900
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83649450 0.85596020 0.54553319
0.96276866 0.38842050 0.65099310
0.53785061 0.22780369 0.65206602
0.57742900 0.51410109 0.71636900
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30169532 0.18662498 0.55218275
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35354250 0.43806487 0.59417908
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19529185 0.40724810 0.51354770
0.26371942 0.07215867 0.35637056
0.15005819 0.07229853 0.63769466
0.01039297 0.14659963 0.33620262
0.89739921 0.23090386 0.65859560
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37790876 0.68903411 0.56260230
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37514158 0.94496388 0.59159178
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18357093 0.86412930 0.51967817
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92011127 0.53901093 0.67929859
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78185909 0.20139679 0.55631591
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92005358 0.42888063 0.58575858
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70300669 0.43728330 0.51425300
0.75519000 0.09940953 0.35990659
0.66424062 0.11120370 0.65336062
0.50464598 0.18786481 0.33800033
0.39147399 0.15118869 0.66257051
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82872974 0.71850194 0.58705659
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87957928 0.97864608 0.59501261
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68929772 0.90706717 0.51904667
0.77260571 0.62393463 0.35985624
0.66194104 0.58977880 0.66241122
0.51657131 0.68335524 0.33429569
0.41141293 0.59976091 0.67497068
0.54632638 0.35393702 0.69606332
0.54056347 0.27540406 0.58404962
0.83546038 0.78468402 0.69968256
0.11995316 0.36841621 0.67294969
0.16796091 0.65057836 0.62827588
0.69827433 0.48399890 0.76594325
0.46989589 0.58740515 0.76549912
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
0.61171151 0.22815054 0.56160964
0.08098383 0.01520371 0.61897554
0.77006291 0.85949021 0.69603164
0.14777939 0.27166243 0.67422980
0.11699111 0.61321884 0.66063973
0.78498173 0.53215429 0.76343806
0.51313804 0.60442299 0.80255693
0.38097963 0.64373628 0.71194486
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94715721 0.86640744 14.27296356
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34087266 3.37346224 12.55356396
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13735133 5.77413129 14.40325450
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34346007 8.19673100 12.62457396
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88867182 1.21361267 14.47329646
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13430206 3.44572037 12.55778047
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91210467 6.42488270 15.31957080
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15107009 8.34075010 12.78057700
9.38152591 3.78489365 15.25125803
5.24098846 2.21979205 15.27639406
5.62665295 5.00956553 16.78286369
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93981574 1.81853353 12.93636077
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.44503125 4.26864427 13.92023735
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90298628 3.96835581 12.03123118
2.56976642 0.70313717 8.34893544
1.46221502 0.70450001 14.93970643
0.10127243 1.42851371 7.87644740
8.74454507 2.25000110 15.42936697
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68246389 6.71416886 13.18046665
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65549960 9.20803044 13.85962291
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78877388 8.42035242 12.17485387
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96585865 5.25229499 15.91438999
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61868517 1.96247477 13.03319112
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96529650 4.17915010 13.72296457
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85032215 4.26102841 12.04775472
7.35881302 0.96867827 8.43177642
6.47257316 1.08360444 15.30672353
4.91743192 1.83061483 7.91856357
3.81464783 1.47323098 15.52248989
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07540778 7.00131282 13.75337393
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57090197 9.53624057 13.93976502
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71673756 8.83875277 12.16005929
7.52851727 6.07981869 8.43059684
6.45016531 5.74699336 15.51875809
5.03363615 6.65883213 7.83177245
4.00893924 5.84426223 15.81299710
5.32357907 3.44887558 16.30714872
5.26742343 2.68362529 13.68292760
8.14099329 7.64621219 16.39193912
1.16886198 3.58996544 15.76564999
1.63666485 6.33944372 14.71904627
6.80420852 4.71624016 17.94427336
4.57881592 5.72386375 17.93386842
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
5.96071270 2.22317187 13.15721093
0.78913235 0.14814982 14.50116088
7.50373942 8.37514764 16.30640653
1.44000967 2.64716565 15.79564000
1.13999881 5.97540061 15.47725619
7.64911317 5.18548169 17.88558257
5.00018127 5.88969103 18.80204694
3.71238743 6.27277231 16.67921636
--------------------------------------------------------------------------------------------------------
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 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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 1343
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) : 0.4239207E+04 (-0.2386175E+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 = 46008.52888697
-Hartree energ DENC = -76116.87977044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22734501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00964698
eigenvalues EBANDS = -1925.71999904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.20673193 eV
energy without entropy = 4239.21637890 energy(sigma->0) = 4239.20994759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667552E+04 (-0.4570526E+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 = 46008.52888697
-Hartree energ DENC = -76116.87977044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22734501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02359665
eigenvalues EBANDS = -6593.30501002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.34503543 eV
energy without entropy = -428.36863208 energy(sigma->0) = -428.35290098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140651E+03 (-0.5118291E+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 = 46008.52888697
-Hartree energ DENC = -76116.87977044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22734501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02345738
eigenvalues EBANDS = -7107.36994453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.41010921 eV
energy without entropy = -942.43356659 energy(sigma->0) = -942.41792834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1226018E+02 (-0.1221472E+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 = 46008.52888697
-Hartree energ DENC = -76116.87977044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22734501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02375194
eigenvalues EBANDS = -7119.63042217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.67029229 eV
energy without entropy = -954.69404423 energy(sigma->0) = -954.67820960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3964099E+00 (-0.3958693E+00)
number of electron 560.0000124 magnetization
augmentation part 51.8946352 magnetization
Broyden mixing:
rms(total) = 0.81112E+01 rms(broyden)= 0.81056E+01
rms(prec ) = 0.84232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -76116.87977044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22734501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02334695
eigenvalues EBANDS = -7120.02642705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06670215 eV
energy without entropy = -955.09004910 energy(sigma->0) = -955.07448447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079890E+03 (-0.4698960E+02)
number of electron 560.0000108 magnetization
augmentation part 42.2613255 magnetization
Broyden mixing:
rms(total) = 0.37508E+01 rms(broyden)= 0.37485E+01
rms(prec ) = 0.37838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77430.77223265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.99216389
PAW double counting = 45834.53813797 -45437.88730633
entropy T*S EENTRO = 0.01184198
eigenvalues EBANDS = -5758.20637183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07770900 eV
energy without entropy = -847.08955099 energy(sigma->0) = -847.08165633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4698895E+00 (-0.1460068E+01)
number of electron 560.0000108 magnetization
augmentation part 41.5738984 magnetization
Broyden mixing:
rms(total) = 0.14571E+01 rms(broyden)= 0.14568E+01
rms(prec ) = 0.14855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77645.70670141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.10886358
PAW double counting = 65375.97472584 -64979.01172434
entropy T*S EENTRO = 0.01160267
eigenvalues EBANDS = -5554.23064384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60781954 eV
energy without entropy = -846.61942221 energy(sigma->0) = -846.61168710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3545264E+00 (-0.9643392E-01)
number of electron 560.0000108 magnetization
augmentation part 41.7887876 magnetization
Broyden mixing:
rms(total) = 0.59730E+00 rms(broyden)= 0.59729E+00
rms(prec ) = 0.61522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0841 1.0841 2.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77749.03333200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02197680
PAW double counting = 75270.09388413 -74873.18298929
entropy T*S EENTRO = 0.01160289
eigenvalues EBANDS = -5454.41049364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25329315 eV
energy without entropy = -846.26489604 energy(sigma->0) = -846.25716078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6991132E-01 (-0.4246862E-01)
number of electron 560.0000108 magnetization
augmentation part 41.7136753 magnetization
Broyden mixing:
rms(total) = 0.86605E-01 rms(broyden)= 0.86560E-01
rms(prec ) = 0.99306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.5159 1.0373 1.0373 1.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77882.98982235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95777999
PAW double counting = 83150.15772417 -82753.81073891
entropy T*S EENTRO = 0.01160177
eigenvalues EBANDS = -5325.75598448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18338184 eV
energy without entropy = -846.19498361 energy(sigma->0) = -846.18724910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3979242E-02 (-0.6938376E-02)
number of electron 560.0000108 magnetization
augmentation part 41.6703842 magnetization
Broyden mixing:
rms(total) = 0.57479E-01 rms(broyden)= 0.57448E-01
rms(prec ) = 0.68126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
2.5573 1.6922 1.0254 1.0254 0.6887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77910.59246858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52086477
PAW double counting = 82687.58960274 -82291.20175338
entropy T*S EENTRO = 0.01160086
eigenvalues EBANDS = -5298.75330697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17940260 eV
energy without entropy = -846.19100346 energy(sigma->0) = -846.18326955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5676071E-02 (-0.6806362E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6839887 magnetization
Broyden mixing:
rms(total) = 0.31906E-01 rms(broyden)= 0.31902E-01
rms(prec ) = 0.43502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
2.4857 2.3014 1.0325 1.0325 1.0261 1.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77925.20140645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65229999
PAW double counting = 82480.26651467 -82083.78961291
entropy T*S EENTRO = 0.01160156
eigenvalues EBANDS = -5284.35918134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17372653 eV
energy without entropy = -846.18532809 energy(sigma->0) = -846.17759371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5227120E-02 (-0.7673868E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6844787 magnetization
Broyden mixing:
rms(total) = 0.12517E-01 rms(broyden)= 0.12503E-01
rms(prec ) = 0.23613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
2.9464 2.5134 1.1491 1.1491 0.9064 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77947.45335268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80796765
PAW double counting = 82155.47140424 -81758.92442561
entropy T*S EENTRO = 0.01160382
eigenvalues EBANDS = -5262.32775479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16849941 eV
energy without entropy = -846.18010322 energy(sigma->0) = -846.17236734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3817408E-04 (-0.4904422E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6899927 magnetization
Broyden mixing:
rms(total) = 0.14692E-01 rms(broyden)= 0.14686E-01
rms(prec ) = 0.19794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
3.1614 2.5365 1.1666 1.1666 1.1513 1.1513 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77964.48381422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89400698
PAW double counting = 82071.09248814 -81674.49552057
entropy T*S EENTRO = 0.01160632
eigenvalues EBANDS = -5245.43328585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16846123 eV
energy without entropy = -846.18006755 energy(sigma->0) = -846.17233001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3170066E-02 (-0.3337661E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6880289 magnetization
Broyden mixing:
rms(total) = 0.10161E-01 rms(broyden)= 0.10151E-01
rms(prec ) = 0.13510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
3.6884 2.4535 2.4535 1.1366 1.1366 0.9702 0.9702 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77975.34087384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93298269
PAW double counting = 82121.34568795 -81724.74848716
entropy T*S EENTRO = 0.01160728
eigenvalues EBANDS = -5234.61860617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17163130 eV
energy without entropy = -846.18323858 energy(sigma->0) = -846.17550039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5286530E-02 (-0.1487570E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6868245 magnetization
Broyden mixing:
rms(total) = 0.41909E-02 rms(broyden)= 0.41843E-02
rms(prec ) = 0.57917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7616
5.1867 2.7943 2.4745 1.0798 1.0798 1.1133 1.1133 0.9177 0.9284 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77987.51056446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96844087
PAW double counting = 82235.90479671 -81839.31507194
entropy T*S EENTRO = 0.01161086
eigenvalues EBANDS = -5222.48218782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17691783 eV
energy without entropy = -846.18852868 energy(sigma->0) = -846.18078811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2207728E-02 (-0.5933049E-04)
number of electron 560.0000108 magnetization
augmentation part 41.6843572 magnetization
Broyden mixing:
rms(total) = 0.37998E-02 rms(broyden)= 0.37978E-02
rms(prec ) = 0.44471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6941
5.4594 2.7701 2.4731 1.0096 1.0096 1.1064 1.1064 0.8933 0.8933 0.9571
0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77992.08891284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97809510
PAW double counting = 82234.65893169 -81838.07446433
entropy T*S EENTRO = 0.01161186
eigenvalues EBANDS = -5217.91044500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17912556 eV
energy without entropy = -846.19073742 energy(sigma->0) = -846.18299618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9451666E-03 (-0.1450132E-04)
number of electron 560.0000108 magnetization
augmentation part 41.6851241 magnetization
Broyden mixing:
rms(total) = 0.24007E-02 rms(broyden)= 0.23998E-02
rms(prec ) = 0.29584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
5.8733 2.7632 2.4591 1.4944 1.4944 1.1114 1.1114 0.9697 0.9697 0.9238
0.9880 0.9880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77992.74012745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97175545
PAW double counting = 82221.97467859 -81825.38851187
entropy T*S EENTRO = 0.01161172
eigenvalues EBANDS = -5217.25553511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18007072 eV
energy without entropy = -846.19168244 energy(sigma->0) = -846.18394129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1101507E-02 (-0.4629847E-05)
number of electron 560.0000108 magnetization
augmentation part 41.6852003 magnetization
Broyden mixing:
rms(total) = 0.10792E-02 rms(broyden)= 0.10786E-02
rms(prec ) = 0.15169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8772
7.1629 3.2122 2.5188 2.3587 0.9571 0.9571 1.1756 1.1756 0.8611 1.0199
1.0199 0.9920 0.9920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77993.50214604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96832194
PAW double counting = 82211.74761095 -81815.16293766
entropy T*S EENTRO = 0.01161182
eigenvalues EBANDS = -5216.48969120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18117223 eV
energy without entropy = -846.19278405 energy(sigma->0) = -846.18504284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6586410E-03 (-0.3271976E-05)
number of electron 560.0000108 magnetization
augmentation part 41.6853711 magnetization
Broyden mixing:
rms(total) = 0.88624E-03 rms(broyden)= 0.88588E-03
rms(prec ) = 0.10397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8685
7.3343 3.2498 2.5241 2.4265 1.3190 1.3190 0.9871 0.9871 1.0575 1.0575
1.1009 0.9671 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77994.07684085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96450862
PAW double counting = 82207.83328519 -81811.24963439
entropy T*S EENTRO = 0.01161205
eigenvalues EBANDS = -5215.91081946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18183087 eV
energy without entropy = -846.19344292 energy(sigma->0) = -846.18570155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1347928E-03 (-0.2863394E-05)
number of electron 560.0000108 magnetization
augmentation part 41.6853224 magnetization
Broyden mixing:
rms(total) = 0.69158E-03 rms(broyden)= 0.69056E-03
rms(prec ) = 0.78523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
7.4731 3.3319 2.6216 2.4384 1.1737 1.1737 1.1048 1.1048 0.9724 0.9143
0.9143 1.0861 1.0861 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77994.10539658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96572546
PAW double counting = 82207.27791975 -81810.69367519
entropy T*S EENTRO = 0.01161221
eigenvalues EBANDS = -5215.88420927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18196566 eV
energy without entropy = -846.19357787 energy(sigma->0) = -846.18583640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5460281E-04 (-0.4685982E-06)
number of electron 560.0000108 magnetization
augmentation part 41.6854414 magnetization
Broyden mixing:
rms(total) = 0.37879E-03 rms(broyden)= 0.37862E-03
rms(prec ) = 0.45740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
7.7496 3.7629 2.7138 2.4473 1.5549 1.5549 1.1172 1.1172 0.9887 0.9887
1.0835 1.0835 1.0869 0.8664 0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77994.10485527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96511578
PAW double counting = 82206.62560017 -81810.04080571
entropy T*S EENTRO = 0.01161220
eigenvalues EBANDS = -5215.88474539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18202027 eV
energy without entropy = -846.19363246 energy(sigma->0) = -846.18589100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5760702E-04 (-0.4041228E-06)
number of electron 560.0000108 magnetization
augmentation part 41.6853911 magnetization
Broyden mixing:
rms(total) = 0.21440E-03 rms(broyden)= 0.21417E-03
rms(prec ) = 0.25464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9005
8.1291 4.4250 2.8701 2.4939 1.7743 1.0350 1.0350 1.3229 1.3229 0.9814
0.9814 1.1719 1.0326 1.0326 0.9066 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77994.13032597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96616037
PAW double counting = 82207.17034257 -81810.58515818
entropy T*S EENTRO = 0.01161226
eigenvalues EBANDS = -5215.86076689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18207787 eV
energy without entropy = -846.19369013 energy(sigma->0) = -846.18594863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1232672E-04 (-0.2317427E-06)
number of electron 560.0000108 magnetization
augmentation part 41.6853279 magnetization
Broyden mixing:
rms(total) = 0.21840E-03 rms(broyden)= 0.21830E-03
rms(prec ) = 0.23909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
8.1460 4.6643 2.9014 2.5150 1.9794 1.1610 1.1610 1.3704 1.3704 0.9877
0.9877 1.0686 1.0686 1.0797 1.0211 0.8688 0.8688 0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77994.13973290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96680285
PAW double counting = 82207.39700562 -81810.81166789
entropy T*S EENTRO = 0.01161227
eigenvalues EBANDS = -5215.85216812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18209020 eV
energy without entropy = -846.19370247 energy(sigma->0) = -846.18596096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3254238E-05 (-0.1166928E-06)
number of electron 560.0000108 magnetization
augmentation part 41.6853279 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.52888697
-Hartree energ DENC = -77994.13631551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96675646
PAW double counting = 82207.83882587 -81811.25347386
entropy T*S EENTRO = 0.01161227
eigenvalues EBANDS = -5215.85555665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18209345 eV
energy without entropy = -846.19370572 energy(sigma->0) = -846.18596421
--------------------------------------------------------------------------------------------------------
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 -90.2097 2 -90.2501 3 -90.0484 4 -89.9920 5 -89.9208
6 -90.2155 7 -90.2340 8 -90.0964 9 -90.1936 10 -90.0178
11 -89.9713 12 -90.2879 13 -90.2051 14 -90.1374 15 -90.3551
16 -90.2267 17 -90.9413 18 -90.0054 19 -90.2654 20 -90.1842
21 -90.2513 22 -90.1417 23 -90.1225 24 -90.3830 25 -89.9901
26 -90.4238 27 -90.1819 28 -91.0997 29 -90.5547 30 -90.3170
31 -90.1415 32 -75.5042 33 -76.1893 34 -76.1234 35 -75.8821
36 -76.5164 37 -76.0029 38 -76.1170 39 -75.7210 40 -76.0781
41 -76.1871 42 -76.0852 43 -75.5854 44 -76.1216 45 -76.1358
46 -76.1229 47 -76.4455 48 -75.5291 49 -75.8737 50 -76.0769
51 -76.0049 52 -76.4999 53 -76.1033 54 -76.1326 55 -76.0712
56 -76.0695 57 -76.2130 58 -76.0689 59 -76.2091 60 -76.0508
61 -76.0092 62 -76.3033 63 -75.5346 64 -76.3808 65 -76.1053
66 -76.6884 67 -76.5628 68 -76.3096 69 -76.0836 70 -76.3523
71 -76.0870 72 -76.1822 73 -76.0694 74 -76.3616 75 -76.1899
76 -76.4194 77 -76.2186 78 -76.0681 79 -75.5575 80 -75.9879
81 -76.0654 82 -76.2888 83 -76.5599 84 -76.1133 85 -76.1266
86 -76.6919 87 -76.0684 88 -76.3560 89 -76.0558 90 -76.3114
91 -76.0996 92 -75.6871 93 -76.1183 94 -76.5777 95 -75.9429
96 -76.2082 97 -76.0631 98 -76.1281 99 -75.9391 100 -75.0347
101 -75.8860 102 -38.9916 103 -40.7385 104 -39.0302 105 -40.7148
106 -39.0035 107 -40.7739 108 -39.0351 109 -40.7748 110 -40.1827
111 -40.1460 112 -40.3746 113 -39.9841 114 -40.0087 115 -39.4931
116 -39.9016 117 -39.8797
E-fermi : -1.6887 XC(G=0): -6.1285 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7790 2.00000
3 -21.6620 2.00000
4 -21.5826 2.00000
5 -21.5107 2.00000
6 -21.4760 2.00000
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258 -3.0326 2.00000
259 -3.0058 2.00000
260 -2.9718 2.00000
261 -2.9671 2.00000
262 -2.9575 2.00000
263 -2.9227 2.00000
264 -2.9161 2.00000
265 -2.8345 2.00000
266 -2.8209 2.00000
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268 -2.7694 2.00000
269 -2.7587 2.00000
270 -2.7189 2.00000
271 -2.6934 2.00000
272 -2.6315 2.00000
273 -2.6047 2.00000
274 -2.5981 2.00000
275 -2.5492 2.00000
276 -2.5273 2.00000
277 -2.5128 2.00000
278 -2.4655 2.00000
279 -2.3495 2.00003
280 -1.8593 2.00479
281 2.7042 -0.00000
282 3.0810 -0.00000
283 3.6686 0.00000
284 4.0958 0.00000
285 4.3555 0.00000
286 4.3830 0.00000
287 4.4877 0.00000
288 4.6244 0.00000
289 4.7160 0.00000
290 4.8756 0.00000
291 4.9715 0.00000
292 5.0811 0.00000
293 5.1666 0.00000
294 5.2395 0.00000
295 5.2674 0.00000
296 5.3594 0.00000
297 5.3819 0.00000
298 5.4412 0.00000
299 5.5545 0.00000
300 5.5655 0.00000
301 5.6675 0.00000
302 5.7283 0.00000
303 5.7844 0.00000
304 5.8779 0.00000
305 5.9037 0.00000
306 5.9765 0.00000
307 6.0244 0.00000
308 6.0688 0.00000
309 6.1546 0.00000
310 6.2034 0.00000
311 6.2220 0.00000
312 6.2598 0.00000
313 6.3384 0.00000
314 6.3520 0.00000
315 6.3772 0.00000
316 6.4125 0.00000
317 6.4471 0.00000
318 6.4896 0.00000
319 6.5098 0.00000
320 6.5636 0.00000
321 6.5804 0.00000
322 6.6192 0.00000
323 6.6325 0.00000
324 6.6680 0.00000
325 6.6972 0.00000
326 6.7176 0.00000
327 6.7590 0.00000
328 6.7842 0.00000
329 6.8163 0.00000
330 6.8436 0.00000
331 6.8735 0.00000
332 6.8928 0.00000
333 6.9158 0.00000
334 6.9600 0.00000
335 6.9901 0.00000
336 7.0026 0.00000
337 7.0563 0.00000
338 7.0870 0.00000
339 7.1083 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7451 2.00000
3 -21.6845 2.00000
4 -21.6128 2.00000
5 -21.5305 2.00000
6 -21.5070 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
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.389 -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
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-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.075 -0.081 -0.006 -0.033
-7.078 3.882 -0.117 -0.005 -0.042 0.047 0.003 0.019
0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.976 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 57479.96595 57317.07746-68788.70292 -10.63936 339.50272 -123.19597
Hartree 67533.86913 67095.20953-56634.91359 28.93104 330.62661 -22.89981
E(xc) -2610.90991 -2609.39553 -2610.54457 0.75785 -0.16284 -0.27197
Local ************************117531.15018 5.07742 -672.70968 103.45054
n-local -803.93976 -796.16041 -781.31119 -9.82649 -0.62958 -4.67072
augment 336.78557 331.74855 329.24650 -0.27793 0.25887 3.15275
Kinetic 10551.65617 10469.96252 10428.71872 -5.87893 3.45443 47.36910
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8623362 -26.3011631 -42.7596786 8.1436144 0.3405221 2.9339178
in kB -12.1449566 -18.9431928 -30.7973009 5.8653702 0.2452582 2.1131298
external PRESSURE = -20.6284834 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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0.924E+02 -.158E+03 -.706E+03 -.104E+03 0.184E+03 0.683E+03 0.115E+02 -.260E+02 0.239E+02 -.323E-03 0.125E-04 0.706E-03
-.106E+03 0.741E+02 -.920E+03 0.929E+02 -.993E+02 0.943E+03 0.136E+02 0.252E+02 -.230E+02 0.418E-03 -.365E-03 0.434E-03
0.160E+03 -.113E+03 -.880E+03 -.190E+03 0.116E+03 0.868E+03 0.305E+02 -.261E+01 0.126E+02 -.122E-03 -.538E-03 0.198E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.456E-04 0.971E-04 0.684E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.806E-04 -.122E-03 0.443E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.457E-04 0.103E-03 0.669E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.767E-04 0.583E-04 0.488E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.592E-04 0.110E-03 0.472E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.107E-04 -.115E-03 0.518E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.446E-04 0.940E-04 0.113E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.291E-04 0.481E-04 0.675E-04
-.309E+02 0.435E+02 -.295E+02 0.363E+02 -.470E+02 0.252E+02 -.541E+01 0.354E+01 0.435E+01 0.134E-03 -.806E-04 0.102E-04
0.462E+02 0.546E+02 -.933E+02 -.520E+02 -.593E+02 0.899E+02 0.574E+01 0.464E+01 0.346E+01 0.238E-04 0.131E-03 0.132E-03
0.508E+02 -.752E+02 -.145E+03 -.561E+02 0.816E+02 0.145E+03 0.532E+01 -.632E+01 0.500E+00 0.105E-03 -.678E-04 0.621E-04
-.247E+02 0.751E+02 -.160E+03 0.271E+02 -.827E+02 0.161E+03 -.241E+01 0.771E+01 -.363E+00 -.965E-04 0.657E-04 0.172E-03
0.309E+02 -.869E+00 -.196E+03 -.352E+02 -.200E+01 0.202E+03 0.433E+01 0.289E+01 -.629E+01 -.297E-04 -.199E-04 0.965E-04
-.868E+02 -.383E+02 -.148E+03 0.942E+02 0.422E+02 0.147E+03 -.737E+01 -.393E+01 0.302E+00 0.168E-03 -.251E-04 0.326E-04
-.175E+02 -.316E+02 -.192E+03 0.208E+02 0.327E+02 0.199E+03 -.338E+01 -.142E+01 -.726E+01 0.297E-04 -.818E-04 -.372E-05
0.528E+02 -.665E+02 -.191E+03 -.548E+02 0.692E+02 0.196E+03 0.196E+01 -.297E+01 -.617E+01 -.218E-06 -.718E-04 0.292E-05
-----------------------------------------------------------------------------------------------
-.976E+02 -.774E+02 0.649E+02 0.115E-11 -.270E-12 0.853E-13 0.977E+02 0.774E+02 -.649E+02 0.216E-02 -.411E-02 0.344E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.009041 0.091336 0.149178
3.60745 1.20693 7.19747 -0.075585 -0.057007 0.002282
2.94716 0.86641 14.27296 -0.047147 0.041926 0.015018
0.94443 3.87244 3.50819 -0.012398 -0.034138 0.052894
0.87618 3.72096 10.83849 -0.210109 0.437548 -0.560673
3.39064 3.61268 5.35788 -0.005697 0.016709 -0.003153
3.34087 3.37346 12.55356 -0.215326 0.064818 0.388112
1.22142 6.14950 8.95038 -0.115899 -0.208324 0.294026
3.66488 6.08197 7.18600 -0.022205 0.004977 0.121917
3.13735 5.77413 14.40325 0.020288 0.040813 -0.096293
1.07195 8.73013 3.43572 0.002737 -0.002088 0.050713
0.82611 8.53496 10.86184 0.274947 -0.172261 0.044937
3.47007 8.49364 5.35472 -0.007184 -0.041959 -0.005266
3.34346 8.19673 12.62457 -0.181262 -0.111566 0.225176
6.05402 1.68671 9.06180 0.035114 -0.046980 -0.140132
8.43817 0.96283 7.22206 0.076851 -0.018706 -0.026398
7.88867 1.21361 14.47330 -0.001198 0.033378 0.042843
5.77992 3.59475 3.48153 0.052354 -0.014028 0.064569
5.81259 4.13731 10.80144 -0.183485 0.853220 -0.209055
8.21829 3.38571 5.37797 0.024697 0.041667 -0.003188
8.13430 3.44572 12.55778 -0.001006 -0.000651 0.077613
6.12592 6.61369 9.02469 -0.053318 -0.057483 0.184219
8.50051 5.89070 7.14882 0.064104 0.033205 0.104614
7.91210 6.42488 15.31957 -0.039155 -0.087716 -0.087357
5.85112 8.47203 3.45956 0.038738 0.000270 0.081289
5.71534 9.01134 10.85393 0.338787 -0.653196 0.512364
8.31669 8.28469 5.30648 -0.000490 0.005672 -0.027498
8.15107 8.34075 12.78058 0.020564 -0.065442 0.032865
9.38153 3.78489 15.25126 0.050503 -0.061843 0.020961
5.24099 2.21979 15.27639 -0.036020 0.074892 0.001166
5.62665 5.00957 16.78286 0.349283 -0.103521 0.140069
0.66226 0.16681 2.42295 -0.010017 -0.011517 -0.011337
0.75887 0.29854 10.27441 -0.099371 0.016703 -0.089860
2.90234 2.36454 6.28998 0.001807 0.026052 -0.001689
2.93982 1.81853 12.93636 0.018382 -0.070209 -0.061924
1.46938 2.63659 2.52250 0.010062 0.029366 -0.018367
1.48663 2.71351 9.72389 -0.015785 -0.195399 -0.139923
4.03951 4.78911 6.27773 0.020621 -0.094432 -0.045734
3.44503 4.26864 13.92024 -0.021474 0.140541 0.126442
4.49760 3.02877 4.31449 0.042436 -0.020785 -0.027541
4.33448 3.67200 11.26242 -0.284841 -0.668157 0.945079
2.13493 4.26225 4.55615 -0.054683 0.021838 -0.017876
1.90299 3.96836 12.03123 0.043963 -0.060752 -0.041596
2.56977 0.70314 8.34894 0.046056 -0.005265 -0.053399
1.46222 0.70450 14.93971 0.099575 -0.054908 -0.137718
0.10127 1.42851 7.87645 -0.049746 0.020326 -0.064257
8.74455 2.25000 15.42937 -0.033027 0.055217 -0.043730
0.45962 5.08884 2.57202 -0.005526 -0.000203 -0.003763
0.65559 5.15467 10.10537 -0.262010 0.182192 -0.482429
2.96912 7.25033 6.28584 -0.016111 0.068259 -0.047538
3.68246 6.71417 13.18047 -0.105304 -0.048635 0.067289
1.58035 7.44972 2.50044 0.007738 -0.014328 -0.015416
1.36834 7.60243 9.65692 -0.027361 0.109151 -0.012399
4.07443 9.68731 6.28742 0.020440 -0.047511 -0.015316
3.65550 9.20803 13.85962 -0.070164 -0.028319 -0.015293
4.60886 7.90561 4.34981 0.031610 0.003400 -0.013318
4.25067 8.49844 11.33230 0.389218 0.180114 -0.486580
2.24022 9.12930 4.50392 -0.039912 0.024742 -0.013535
1.78877 8.42035 12.17485 0.066972 0.044637 0.018684
2.66471 5.64461 8.39878 0.075249 0.021484 -0.103539
0.24468 6.27738 7.66230 -0.027995 0.060467 -0.111670
8.96586 5.25229 15.91439 0.072969 0.061502 -0.059745
5.40179 9.64412 2.45033 0.004884 -0.013267 -0.020959
5.57307 0.80063 10.34514 0.071793 -0.030335 0.204939
7.93010 1.91788 6.01076 -0.029217 0.041429 0.001856
7.61869 1.96247 13.03319 -0.003970 0.000129 0.032527
6.30340 2.32626 2.53849 -0.015502 0.014029 -0.015149
6.38445 3.18246 9.61212 0.062018 -0.083897 0.148313
8.53081 4.35370 6.64493 -0.011337 -0.108922 -0.074701
8.96530 4.17915 13.72296 -0.014925 0.036986 0.082533
9.46665 3.22759 4.35691 0.072540 -0.026063 -0.039072
9.18737 3.20005 11.41404 1.138656 -0.350891 -1.833922
6.94432 3.96806 4.55966 -0.064528 0.016184 -0.025277
6.85032 4.26103 12.04775 0.018785 -0.000230 0.022420
7.35881 0.96868 8.43178 -0.075204 0.022417 0.041373
6.47257 1.08360 15.30672 0.063747 -0.126844 -0.018955
4.91743 1.83061 7.91856 0.047201 0.009637 0.044796
3.81465 1.47323 15.52249 -0.005958 0.054795 -0.018335
5.36508 4.78358 2.47861 -0.008536 0.010123 -0.040551
5.69316 5.66081 10.26478 -0.218750 0.069960 -0.378220
8.01512 6.79763 5.89224 -0.033030 0.056918 -0.036519
8.07541 7.00131 13.75337 -0.019377 -0.006155 0.044004
6.34351 7.18914 2.52059 0.007932 0.007225 -0.018745
6.28342 8.11344 9.62901 -0.023517 0.093454 -0.114085
8.63301 9.22321 6.59846 0.007820 -0.044710 -0.019393
8.57090 9.53624 13.93977 -0.026038 0.100335 0.000706
9.56397 8.15141 4.28599 0.081258 -0.023256 -0.026726
9.09184 8.09275 11.38789 -0.977917 0.347484 2.065925
7.04670 8.88143 4.49138 -0.080607 0.045214 -0.043606
6.71674 8.83875 12.16006 0.076925 -0.011674 0.081356
7.52852 6.07982 8.43060 -0.007048 -0.014679 -0.048155
6.45017 5.74699 15.51876 -0.126976 0.158935 -0.011512
5.03364 6.65883 7.83177 -0.022134 0.016634 -0.089034
4.00894 5.84426 15.81300 -0.391387 0.258960 0.018169
5.32358 3.44888 16.30715 -0.060072 0.021255 -0.028469
5.26742 2.68363 13.68293 -0.082305 0.019269 0.001014
8.14099 7.64621 16.39194 0.067295 0.044033 0.028539
1.16886 3.58997 15.76565 -0.031154 0.027389 -0.019584
1.63666 6.33944 14.71905 0.064901 -0.060244 0.023096
6.80421 4.71624 17.94427 0.296842 -0.002353 0.105650
4.57882 5.72386 17.93387 0.204296 0.096671 0.571234
0.96997 1.11061 2.51920 0.001754 -0.015837 -0.005962
1.91101 2.92067 1.70578 0.005844 -0.015940 0.007173
0.89969 5.98315 2.57297 0.006560 0.002304 -0.000113
2.01151 7.69841 1.66639 -0.002169 -0.011375 0.024885
5.73694 0.83651 2.53741 0.005059 -0.011016 -0.021053
6.67964 2.59178 1.68331 0.003186 -0.010983 0.008975
5.73957 5.70577 2.54378 0.014081 0.012503 -0.000924
6.73312 7.44186 1.66745 0.008907 -0.017951 0.018738
5.96071 2.22317 13.15721 -0.024779 0.041493 0.051409
0.78913 0.14815 14.50116 -0.043684 0.014736 0.040776
7.50374 8.37515 16.30641 0.048106 0.091431 0.080909
1.44001 2.64717 15.79564 -0.008158 0.081103 -0.001264
1.14000 5.97540 15.47726 0.030666 0.021926 -0.043205
7.64911 5.18548 17.88558 0.098091 -0.049500 -0.105327
5.00018 5.88969 18.80205 -0.016316 -0.288436 -0.395580
3.71239 6.27277 16.67922 -0.040759 -0.259495 -0.726733
-----------------------------------------------------------------------------------
total drift: 0.071373 0.039828 0.016675
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1820934538 eV
energy without entropy= -846.1937057206 energy(sigma->0) = -846.18596421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.479 2.019
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.978 0.495 2.099
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 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.946 0.471 2.035
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
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 0.619 0.936 0.461 2.016
25 0.629 0.983 0.500 2.112
26 0.616 0.969 0.505 2.090
27 0.617 0.981 0.518 2.116
28 0.597 0.882 0.424 1.904
29 0.623 0.956 0.474 2.053
30 0.622 0.966 0.489 2.077
31 0.595 0.890 0.438 1.923
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 1.235 2.980 0.006 4.220
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 4.234
39 1.237 3.003 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.984 0.005 4.223
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.966 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.237 2.961 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 2.989 0.006 4.231
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 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 3.007 0.005 4.244
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 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
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 4.238
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 4.239
70 1.241 2.997 0.007 4.245
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 1.239 2.955 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
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 2.960 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.995 0.005 4.233
90 1.229 2.983 0.004 4.217
91 1.231 3.007 0.005 4.244
92 1.238 2.973 0.006 4.218
93 1.231 3.007 0.005 4.242
94 1.237 2.986 0.008 4.231
95 1.227 2.996 0.004 4.227
96 1.245 2.979 0.010 4.234
97 1.245 2.952 0.011 4.208
98 1.245 2.956 0.011 4.212
99 1.243 2.960 0.010 4.213
100 1.243 2.956 0.010 4.209
101 1.246 2.945 0.010 4.201
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 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.152 0.005 0.000 0.158
117 0.135 0.006 0.000 0.141
--------------------------------------------------
tot 108.07 239.23 16.06 363.37
total amount of memory used by VASP MPI-rank0 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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): 1059.858
User time (sec): 874.413
System time (sec): 185.445
Elapsed time (sec): 1060.190
Maximum memory used (kb): 942644.
Average memory used (kb): N/A
Minor page faults: 304048
Major page faults: 0
Voluntary context switches: 22127