./iterations/neb0_image06_iter64_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 18:54:06
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 1.63 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 1.59 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 0.342 0.346 0.536- 43 1.64 39 1.64 35 1.65 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 0.322 0.593 0.615- 39 1.61 51 1.63 99 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 0.342 0.841 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 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 1.58 74 1.61 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 1.67 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 0.836 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 100 1.66 92 1.68 101 1.71 94 2.08
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.185 0.552- 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 0.353 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 1.67
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 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.898 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 0.377 0.688 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 14 1.62 3 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 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 0.921 0.541 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 0.782 0.202 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 0.920 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 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.588- 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 0.879 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 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.675- 117 0.99 10 1.66 31 2.08
95 0.548 0.353 0.696- 30 1.60 31 1.66
96 0.540 0.275 0.584- 110 0.98 30 1.66
97 0.837 0.785 0.699- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.63
99 0.168 0.651 0.628- 114 0.98 10 1.64
100 0.699 0.486 0.765- 115 0.96 31 1.66
101 0.470 0.583 0.766- 116 0.97 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 0.611 0.229 0.562- 96 0.98
111 0.080 0.015 0.619- 45 0.98
112 0.771 0.860 0.696- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.118 0.613 0.661- 99 0.98
115 0.787 0.531 0.762- 100 0.96
116 0.515 0.605 0.802- 101 0.97
117 0.379 0.645 0.712- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.301921980 0.088833050 0.609120090
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342152280 0.345723010 0.536212500
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322247640 0.592996610 0.614659550
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342347180 0.840778370 0.539069910
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808982320 0.124905840 0.617992790
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834793660 0.353669380 0.536187090
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812052950 0.659315870 0.653927680
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836387260 0.855513900 0.545783860
0.962859500 0.389004820 0.651199210
0.537793770 0.227861190 0.652261480
0.578230190 0.513737280 0.716451970
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301569570 0.185380470 0.551720560
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.352606310 0.438267770 0.594407930
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195412780 0.406791210 0.513523320
0.263719420 0.072158670 0.356370560
0.150021560 0.072030950 0.637423480
0.010392970 0.146599630 0.336202620
0.897681540 0.231224770 0.658505630
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377391630 0.688298870 0.562335890
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374857580 0.944631540 0.591598860
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183642920 0.864520400 0.519655290
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921372670 0.540543480 0.679143370
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781689190 0.201546230 0.556474550
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920083120 0.429156620 0.585952730
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703132870 0.437529110 0.514253720
0.755190000 0.099409530 0.359906590
0.663652460 0.110335380 0.653272200
0.504645980 0.187864810 0.338000330
0.391195530 0.151856990 0.662176210
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829220470 0.718901710 0.587531230
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878917260 0.979300590 0.595119780
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689590440 0.907237980 0.519196110
0.772605710 0.623934630 0.359856240
0.661956690 0.589724510 0.662428880
0.516571310 0.683355240 0.334295690
0.410051140 0.601047530 0.675481720
0.548095810 0.353414330 0.696249380
0.540056640 0.275110690 0.584373270
0.836803940 0.785351240 0.699456040
0.120056220 0.368957070 0.672872830
0.168121660 0.651189780 0.628311230
0.699169350 0.486144100 0.765228610
0.469968130 0.583230200 0.766144270
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
0.611288220 0.228676050 0.561738690
0.080266620 0.015156980 0.619071800
0.771219940 0.860271960 0.696499550
0.147886890 0.272296800 0.674221190
0.118407120 0.612726460 0.660795100
0.786590090 0.531405480 0.762280120
0.515201080 0.604643980 0.801892050
0.379177970 0.644786510 0.711545770
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
0.30192198 0.08883305 0.60912009
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34215228 0.34572301 0.53621250
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32224764 0.59299661 0.61465955
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34234718 0.84077837 0.53906991
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80898232 0.12490584 0.61799279
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83479366 0.35366938 0.53618709
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81205295 0.65931587 0.65392768
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83638726 0.85551390 0.54578386
0.96285950 0.38900482 0.65119921
0.53779377 0.22786119 0.65226148
0.57823019 0.51373728 0.71645197
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30156957 0.18538047 0.55172056
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35260631 0.43826777 0.59440793
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19541278 0.40679121 0.51352332
0.26371942 0.07215867 0.35637056
0.15002156 0.07203095 0.63742348
0.01039297 0.14659963 0.33620262
0.89768154 0.23122477 0.65850563
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37739163 0.68829887 0.56233589
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37485758 0.94463154 0.59159886
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18364292 0.86452040 0.51965529
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92137267 0.54054348 0.67914337
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78168919 0.20154623 0.55647455
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92008312 0.42915662 0.58595273
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70313287 0.43752911 0.51425372
0.75519000 0.09940953 0.35990659
0.66365246 0.11033538 0.65327220
0.50464598 0.18786481 0.33800033
0.39119553 0.15185699 0.66217621
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82922047 0.71890171 0.58753123
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87891726 0.97930059 0.59511978
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68959044 0.90723798 0.51919611
0.77260571 0.62393463 0.35985624
0.66195669 0.58972451 0.66242888
0.51657131 0.68335524 0.33429569
0.41005114 0.60104753 0.67548172
0.54809581 0.35341433 0.69624938
0.54005664 0.27511069 0.58437327
0.83680394 0.78535124 0.69945604
0.12005622 0.36895707 0.67287283
0.16812166 0.65118978 0.62831123
0.69916935 0.48614410 0.76522861
0.46996813 0.58323020 0.76614427
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
0.61128822 0.22867605 0.56173869
0.08026662 0.01515698 0.61907180
0.77121994 0.86027196 0.69649955
0.14788689 0.27229680 0.67422119
0.11840712 0.61272646 0.66079510
0.78659009 0.53140548 0.76228012
0.51520108 0.60464398 0.80189205
0.37917797 0.64478651 0.71154577
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94202439 0.86561767 14.27027055
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33404131 3.36883564 12.56221486
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14008412 5.77834873 14.40004725
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33594047 8.19281349 12.62915735
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88298260 1.21712247 14.47813733
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13449656 3.44626761 12.56161956
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91290380 6.42458482 15.32000843
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15002511 8.33640121 12.78644962
9.38241108 3.79058745 15.25608671
5.24043459 2.22035235 15.28097323
5.63446001 5.00602045 16.78480749
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93859039 1.80640662 12.92553273
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.43590872 4.27062140 13.92559877
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90416466 3.96390372 12.03066001
2.56976642 0.70313717 8.34893544
1.46185809 0.70189263 14.93335331
0.10127243 1.42851371 7.87644740
8.74729618 2.25312815 15.42725918
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67742481 6.70700444 13.17422528
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65273221 9.20479201 13.85978878
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78947538 8.42416342 12.17431784
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97815014 5.26722864 15.91075355
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61702961 1.96393096 13.03690769
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96558435 4.18183944 13.72751305
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85155169 4.26342366 12.04777159
7.35881302 0.96867827 8.43177642
6.46684194 1.07514325 15.30465205
4.91743192 1.83061483 7.91856357
3.81193443 1.47974310 15.51325235
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08018961 7.00520831 13.76449365
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56445103 9.54261833 13.94227577
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71958992 8.84041719 12.16356032
7.52851727 6.07981869 8.43059684
6.45031781 5.74646434 15.51917182
5.03363615 6.65883213 7.83177245
3.99566952 5.85679947 15.82496958
5.34082096 3.44378232 16.31150767
5.26248472 2.68076660 13.69050997
8.15408537 7.65271379 16.38663228
1.16986623 3.59523576 15.76384934
1.63823125 6.34540160 14.71987444
6.81292988 4.73714368 17.92753100
4.57951985 5.68318170 17.94898279
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
5.95658803 2.22829261 13.16023427
0.78214363 0.14769446 14.50341603
7.51501389 8.38276527 16.31736858
1.44105718 2.65334715 15.79543829
1.15379687 5.97060270 15.48089615
7.66478555 5.17818505 17.85845472
5.02028419 5.89184443 18.78647034
3.69483148 6.28300609 16.66986660
--------------------------------------------------------------------------------------------------------
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 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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) : 0.4239997E+04 (-0.2386335E+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 = 46002.06916586
-Hartree energ DENC = -76108.29924648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29013510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00531829
eigenvalues EBANDS = -1927.11755292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.99709966 eV
energy without entropy = 4240.00241795 energy(sigma->0) = 4239.99887243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667143E+04 (-0.4569595E+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 = 46002.06916586
-Hartree energ DENC = -76108.29924648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29013510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02700138
eigenvalues EBANDS = -6594.29309044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.14611818 eV
energy without entropy = -427.17311956 energy(sigma->0) = -427.15511864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5152992E+03 (-0.5130495E+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 = 46002.06916586
-Hartree energ DENC = -76108.29924648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29013510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08110097
eigenvalues EBANDS = -7109.64638265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.44531080 eV
energy without entropy = -942.52641177 energy(sigma->0) = -942.47234446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233077E+02 (-0.1228453E+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 = 46002.06916586
-Hartree energ DENC = -76108.29924648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29013510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08627225
eigenvalues EBANDS = -7121.98232868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.77608555 eV
energy without entropy = -954.86235781 energy(sigma->0) = -954.80484297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4044470E+00 (-0.4039092E+00)
number of electron 560.0000194 magnetization
augmentation part 51.9062875 magnetization
Broyden mixing:
rms(total) = 0.81154E+01 rms(broyden)= 0.81098E+01
rms(prec ) = 0.84275E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -76108.29924648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29013510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08363034
eigenvalues EBANDS = -7122.38413379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18053257 eV
energy without entropy = -955.26416291 energy(sigma->0) = -955.20840935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080579E+03 (-0.4700467E+02)
number of electron 560.0000165 magnetization
augmentation part 42.2757835 magnetization
Broyden mixing:
rms(total) = 0.37528E+01 rms(broyden)= 0.37505E+01
rms(prec ) = 0.37866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77428.05535266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08608448
PAW double counting = 45848.14655740 -45451.51475928
entropy T*S EENTRO = 0.12171019
eigenvalues EBANDS = -5754.69322517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12264820 eV
energy without entropy = -847.24435839 energy(sigma->0) = -847.16321826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5063780E+00 (-0.1533532E+01)
number of electron 560.0000161 magnetization
augmentation part 41.5863699 magnetization
Broyden mixing:
rms(total) = 0.14708E+01 rms(broyden)= 0.14705E+01
rms(prec ) = 0.14989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
1.2843 1.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77646.59849684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23431606
PAW double counting = 65379.31851208 -64982.39242244
entropy T*S EENTRO = 0.01161583
eigenvalues EBANDS = -5546.97613175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61627021 eV
energy without entropy = -846.62788604 energy(sigma->0) = -846.62014215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3418097E+00 (-0.1191947E+00)
number of electron 560.0000162 magnetization
augmentation part 41.7879525 magnetization
Broyden mixing:
rms(total) = 0.58745E+00 rms(broyden)= 0.58743E+00
rms(prec ) = 0.60539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
1.0939 1.0939 2.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77749.99124510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.31067484
PAW double counting = 75699.45328928 -75302.54217715
entropy T*S EENTRO = 0.01160068
eigenvalues EBANDS = -5447.30293992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27446053 eV
energy without entropy = -846.28606121 energy(sigma->0) = -846.27832742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.6665476E-01 (-0.5239312E-01)
number of electron 560.0000162 magnetization
augmentation part 41.7290424 magnetization
Broyden mixing:
rms(total) = 0.98756E-01 rms(broyden)= 0.98692E-01
rms(prec ) = 0.11049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
2.5037 1.2130 1.0981 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77876.95602644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96739005
PAW double counting = 83188.50713411 -82792.15155418
entropy T*S EENTRO = 0.01166067
eigenvalues EBANDS = -5325.37274683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20780577 eV
energy without entropy = -846.21946644 energy(sigma->0) = -846.21169266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5053405E-02 (-0.6221926E-02)
number of electron 560.0000162 magnetization
augmentation part 41.6937757 magnetization
Broyden mixing:
rms(total) = 0.67868E-01 rms(broyden)= 0.67851E-01
rms(prec ) = 0.78050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
2.5670 1.4820 0.9562 0.9562 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77899.79422033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51733231
PAW double counting = 82882.86964390 -82486.51348500
entropy T*S EENTRO = 0.01160971
eigenvalues EBANDS = -5303.07996980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20275237 eV
energy without entropy = -846.21436208 energy(sigma->0) = -846.20662227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6186686E-02 (-0.1680941E-02)
number of electron 560.0000162 magnetization
augmentation part 41.6973018 magnetization
Broyden mixing:
rms(total) = 0.34448E-01 rms(broyden)= 0.34438E-01
rms(prec ) = 0.45363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
2.5304 2.0511 1.0085 1.0085 1.0037 1.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77918.72360357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77823261
PAW double counting = 82629.29725401 -82232.85611304
entropy T*S EENTRO = 0.01160667
eigenvalues EBANDS = -5284.49027921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19656568 eV
energy without entropy = -846.20817235 energy(sigma->0) = -846.20043457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3878453E-02 (-0.3736033E-03)
number of electron 560.0000162 magnetization
augmentation part 41.6946447 magnetization
Broyden mixing:
rms(total) = 0.13742E-01 rms(broyden)= 0.13737E-01
rms(prec ) = 0.26040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.9093 2.4978 1.1628 1.1628 0.9285 0.9895 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77935.68437811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91004567
PAW double counting = 82298.87843951 -81902.38220080
entropy T*S EENTRO = 0.01161156
eigenvalues EBANDS = -5267.71254191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19268723 eV
energy without entropy = -846.20429879 energy(sigma->0) = -846.19655775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.6389401E-03 (-0.4935117E-03)
number of electron 560.0000162 magnetization
augmentation part 41.6982492 magnetization
Broyden mixing:
rms(total) = 0.12478E-01 rms(broyden)= 0.12471E-01
rms(prec ) = 0.18486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.8638 2.5792 1.6553 1.0592 1.0592 0.9540 1.0274 1.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77956.29457728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03224484
PAW double counting = 82135.71182536 -81739.15646849
entropy T*S EENTRO = 0.01161828
eigenvalues EBANDS = -5247.28302785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19204829 eV
energy without entropy = -846.20366657 energy(sigma->0) = -846.19592105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4746672E-02 (-0.3618107E-03)
number of electron 560.0000162 magnetization
augmentation part 41.6973405 magnetization
Broyden mixing:
rms(total) = 0.65001E-02 rms(broyden)= 0.64869E-02
rms(prec ) = 0.10002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
3.5107 2.6684 2.1986 1.0078 1.0078 1.1428 1.1428 1.0342 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77970.78647564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06706493
PAW double counting = 82222.47693864 -81825.93118197
entropy T*S EENTRO = 0.01162503
eigenvalues EBANDS = -5232.82110280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19679496 eV
energy without entropy = -846.20841999 energy(sigma->0) = -846.20066997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3859801E-02 (-0.9639335E-04)
number of electron 560.0000162 magnetization
augmentation part 41.6950984 magnetization
Broyden mixing:
rms(total) = 0.46794E-02 rms(broyden)= 0.46760E-02
rms(prec ) = 0.61738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
4.3706 2.6595 2.3547 1.1417 1.1417 0.9307 1.0322 1.0322 1.0314 1.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77980.26921778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10856061
PAW double counting = 82249.30968156 -81852.76704530
entropy T*S EENTRO = 0.01163413
eigenvalues EBANDS = -5223.38060483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20065476 eV
energy without entropy = -846.21228889 energy(sigma->0) = -846.20453280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1834068E-02 (-0.2266894E-04)
number of electron 560.0000162 magnetization
augmentation part 41.6960679 magnetization
Broyden mixing:
rms(total) = 0.34621E-02 rms(broyden)= 0.34609E-02
rms(prec ) = 0.43580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
5.1423 2.7854 2.4204 1.3377 1.3377 1.1816 1.1816 1.0571 1.0571 0.9518
0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77983.68119080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10979360
PAW double counting = 82260.92495561 -81864.37967752
entropy T*S EENTRO = 0.01163698
eigenvalues EBANDS = -5219.97434356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20248883 eV
energy without entropy = -846.21412581 energy(sigma->0) = -846.20636782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.1857424E-02 (-0.9561898E-05)
number of electron 560.0000162 magnetization
augmentation part 41.6952684 magnetization
Broyden mixing:
rms(total) = 0.16936E-02 rms(broyden)= 0.16925E-02
rms(prec ) = 0.22395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8133
6.2738 2.8019 2.4887 1.7043 1.2890 1.2890 1.0228 1.0228 1.0485 1.0485
0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77985.79962135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11199492
PAW double counting = 82265.37971224 -81868.83645931
entropy T*S EENTRO = 0.01163655
eigenvalues EBANDS = -5217.85794614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20434625 eV
energy without entropy = -846.21598280 energy(sigma->0) = -846.20822510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.6410910E-03 (-0.4830684E-05)
number of electron 560.0000162 magnetization
augmentation part 41.6954801 magnetization
Broyden mixing:
rms(total) = 0.12169E-02 rms(broyden)= 0.12162E-02
rms(prec ) = 0.15604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8332
6.6895 2.6831 2.6831 2.1510 1.2920 1.2920 1.0208 1.0208 1.0598 1.0598
1.0927 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77986.65333002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11021800
PAW double counting = 82263.60387133 -81867.05896707
entropy T*S EENTRO = 0.01163876
eigenvalues EBANDS = -5217.00475519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20498734 eV
energy without entropy = -846.21662610 energy(sigma->0) = -846.20886693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.4882452E-03 (-0.2713775E-05)
number of electron 560.0000162 magnetization
augmentation part 41.6957208 magnetization
Broyden mixing:
rms(total) = 0.54421E-03 rms(broyden)= 0.54345E-03
rms(prec ) = 0.78161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
7.2400 3.3351 2.5818 2.3869 1.3270 1.3270 1.0018 1.0018 1.1257 1.1257
0.9562 0.9133 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77986.91657525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10771835
PAW double counting = 82258.66115231 -81862.11498152
entropy T*S EENTRO = 0.01163979
eigenvalues EBANDS = -5216.74076611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20547559 eV
energy without entropy = -846.21711538 energy(sigma->0) = -846.20935552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1981708E-03 (-0.8473219E-06)
number of electron 560.0000162 magnetization
augmentation part 41.6957274 magnetization
Broyden mixing:
rms(total) = 0.45837E-03 rms(broyden)= 0.45821E-03
rms(prec ) = 0.56495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
7.7138 3.5681 2.6339 2.5259 1.6257 1.6257 1.0397 1.0397 1.1661 1.1661
1.0418 1.0418 0.9408 0.8634 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77987.10017053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10625095
PAW double counting = 82257.68749622 -81861.14127696
entropy T*S EENTRO = 0.01164006
eigenvalues EBANDS = -5216.55595035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20567376 eV
energy without entropy = -846.21731381 energy(sigma->0) = -846.20955378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.9476370E-04 (-0.1215856E-05)
number of electron 560.0000162 magnetization
augmentation part 41.6956623 magnetization
Broyden mixing:
rms(total) = 0.38767E-03 rms(broyden)= 0.38740E-03
rms(prec ) = 0.42323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
8.0771 4.4064 2.8322 2.4749 2.1602 1.2144 1.2144 1.1374 1.1374 1.0099
1.0099 1.0949 0.9829 0.8685 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77987.14387182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10730517
PAW double counting = 82256.58020017 -81860.03372147
entropy T*S EENTRO = 0.01164024
eigenvalues EBANDS = -5216.51365766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20576852 eV
energy without entropy = -846.21740876 energy(sigma->0) = -846.20964860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1537380E-04 (-0.3619068E-06)
number of electron 560.0000162 magnetization
augmentation part 41.6957043 magnetization
Broyden mixing:
rms(total) = 0.28528E-03 rms(broyden)= 0.28521E-03
rms(prec ) = 0.30400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8803
8.0424 4.4434 2.8419 2.4477 2.2504 1.2459 1.2459 0.9901 0.9901 1.1313
1.1313 1.0976 0.9734 0.8697 0.9205 0.9205 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77987.14532949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10713738
PAW double counting = 82256.92402011 -81860.37737576
entropy T*S EENTRO = 0.01164020
eigenvalues EBANDS = -5216.51221318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20578390 eV
energy without entropy = -846.21742409 energy(sigma->0) = -846.20966396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2163310E-05 (-0.1126639E-06)
number of electron 560.0000162 magnetization
augmentation part 41.6957043 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.06916586
-Hartree energ DENC = -77987.14848758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10737438
PAW double counting = 82257.16443407 -81860.61784312
entropy T*S EENTRO = 0.01164016
eigenvalues EBANDS = -5216.50924082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20578606 eV
energy without entropy = -846.21742622 energy(sigma->0) = -846.20966611
--------------------------------------------------------------------------------------------------------
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 -90.1983 2 -90.2373 3 -90.0694 4 -89.9829 5 -89.9239
6 -90.2050 7 -90.2713 8 -90.0919 9 -90.1827 10 -90.0454
11 -89.9623 12 -90.2877 13 -90.1947 14 -90.1562 15 -90.3381
16 -90.2146 17 -90.9295 18 -89.9962 19 -90.2404 20 -90.1741
21 -90.2624 22 -90.1271 23 -90.1124 24 -90.3888 25 -89.9811
26 -90.4063 27 -90.1718 28 -91.1069 29 -90.5925 30 -90.3351
31 -90.1369 32 -75.4961 33 -76.1790 34 -76.1118 35 -75.9132
36 -76.5082 37 -75.9917 38 -76.1060 39 -75.7819 40 -76.0683
41 -76.1308 42 -76.0754 43 -75.6113 44 -76.1084 45 -76.1697
46 -76.1112 47 -76.4722 48 -75.5208 49 -75.8753 50 -76.0663
51 -76.0757 52 -76.4914 53 -76.1007 54 -76.1210 55 -76.0786
56 -76.0599 57 -76.1599 58 -76.0593 59 -76.2391 60 -76.0412
61 -76.0016 62 -76.3435 63 -75.5263 64 -76.3613 65 -76.0942
66 -76.6865 67 -76.5546 68 -76.2906 69 -76.0732 70 -76.3667
71 -76.0776 72 -76.1752 73 -76.0598 74 -76.3507 75 -76.1754
76 -76.4409 77 -76.2036 78 -76.1038 79 -75.5487 80 -75.9695
81 -76.0553 82 -76.3338 83 -76.5515 84 -76.0984 85 -76.1156
86 -76.6553 87 -76.0592 88 -76.3400 89 -76.0463 90 -76.2860
91 -76.0875 92 -75.7372 93 -76.1053 94 -76.6256 95 -76.0025
96 -76.2332 97 -76.0364 98 -76.1749 99 -75.9259 100 -75.0951
101 -75.8061 102 -38.9834 103 -40.7304 104 -39.0217 105 -40.7066
106 -38.9952 107 -40.7661 108 -39.0264 109 -40.7667 110 -40.2081
111 -40.1750 112 -40.3449 113 -40.0407 114 -39.9991 115 -39.6310
116 -39.9677 117 -40.0987
E-fermi : -1.7520 XC(G=0): -6.1279 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.0793 2.00000
255 -3.0638 2.00000
256 -3.0398 2.00000
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258 -3.0281 2.00000
259 -3.0059 2.00000
260 -2.9862 2.00000
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262 -2.9500 2.00000
263 -2.9241 2.00000
264 -2.9135 2.00000
265 -2.8330 2.00000
266 -2.8188 2.00000
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268 -2.7615 2.00000
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270 -2.7358 2.00000
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272 -2.6260 2.00000
273 -2.6104 2.00000
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275 -2.5629 2.00000
276 -2.5472 2.00000
277 -2.5211 2.00000
278 -2.4565 2.00001
279 -2.3705 2.00011
280 -1.9226 2.00489
281 2.6959 -0.00000
282 3.0879 -0.00000
283 3.6737 0.00000
284 4.0979 0.00000
285 4.3624 0.00000
286 4.3903 0.00000
287 4.4690 0.00000
288 4.6068 0.00000
289 4.7017 0.00000
290 4.8766 0.00000
291 4.9736 0.00000
292 5.0882 0.00000
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294 5.2460 0.00000
295 5.2742 0.00000
296 5.3608 0.00000
297 5.3877 0.00000
298 5.4426 0.00000
299 5.5340 0.00000
300 5.5598 0.00000
301 5.6690 0.00000
302 5.7316 0.00000
303 5.7739 0.00000
304 5.8834 0.00000
305 5.8938 0.00000
306 5.9650 0.00000
307 6.0225 0.00000
308 6.0714 0.00000
309 6.1502 0.00000
310 6.2095 0.00000
311 6.2283 0.00000
312 6.2527 0.00000
313 6.3436 0.00000
314 6.3580 0.00000
315 6.3823 0.00000
316 6.4248 0.00000
317 6.4506 0.00000
318 6.4910 0.00000
319 6.5089 0.00000
320 6.5606 0.00000
321 6.5854 0.00000
322 6.6263 0.00000
323 6.6343 0.00000
324 6.6680 0.00000
325 6.7022 0.00000
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332 6.9022 0.00000
333 6.9234 0.00000
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335 6.9944 0.00000
336 7.0082 0.00000
337 7.0680 0.00000
338 7.0980 0.00000
339 7.1229 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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
19.197 26.788 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.788 37.387 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.002 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 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
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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 5.975 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-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 57477.97171 57313.74419-68789.83515 -2.59165 340.17604 -126.80128
Hartree 67529.79382 67088.86975-56631.48120 31.36560 329.86259 -28.07911
E(xc) -2611.06231 -2609.56088 -2610.73860 0.77418 -0.13624 -0.30638
Local ************************117528.24405 -4.49823 -671.42102 112.39134
n-local -804.19967 -796.23923 -781.86473 -9.61925 -0.84283 -4.31816
augment 336.77889 331.77896 329.39304 -0.36010 0.17437 3.14995
Kinetic 10551.49165 10470.15997 10431.06882 -7.21920 2.00886 47.38097
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3252333 -26.0050496 -41.6165763 7.8513465 -0.1782324 3.4173269
in kB -11.7581127 -18.7299194 -29.9739910 5.6548667 -0.1283704 2.4613011
external PRESSURE = -20.1540077 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
-----------------------------------------------------------------------------------------------
0.514E+01 0.111E+02 0.735E+02 -.469E+01 -.103E+02 -.733E+02 -.452E+00 -.745E+00 -.992E-01 -.174E-03 -.227E-03 -.763E-04
0.225E+01 0.779E+01 0.231E+03 -.239E+01 -.758E+01 -.231E+03 0.727E-01 -.271E+00 -.370E+00 0.271E-04 -.481E-04 0.217E-03
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0.226E+01 -.920E+01 0.508E+03 -.259E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.141E+01 0.980E-04 -.263E-03 0.538E-03
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0.816E+01 0.274E+00 0.375E+03 -.797E+01 -.100E+00 -.375E+03 -.191E+00 -.158E+00 0.237E+00 -.120E-03 -.826E-04 0.577E-03
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.386E-04 0.597E-04 0.764E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.254E-04 -.110E-03 0.565E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.684E-05 0.192E-04 0.157E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.456E-04 0.817E-04 0.881E-04
-.312E+02 0.428E+02 -.290E+02 0.366E+02 -.462E+02 0.247E+02 -.543E+01 0.349E+01 0.440E+01 0.167E-03 -.975E-04 -.197E-04
0.466E+02 0.544E+02 -.940E+02 -.524E+02 -.590E+02 0.907E+02 0.581E+01 0.463E+01 0.339E+01 0.831E-04 0.194E-03 0.126E-03
0.509E+02 -.750E+02 -.147E+03 -.561E+02 0.813E+02 0.147E+03 0.531E+01 -.630E+01 0.363E+00 0.120E-03 -.101E-03 0.636E-04
-.248E+02 0.754E+02 -.160E+03 0.273E+02 -.831E+02 0.161E+03 -.242E+01 0.773E+01 -.376E+00 -.116E-03 0.144E-03 0.194E-03
0.300E+02 0.335E-02 -.196E+03 -.343E+02 -.293E+01 0.202E+03 0.423E+01 0.298E+01 -.631E+01 0.112E-04 -.346E-04 0.670E-04
-.884E+02 -.364E+02 -.148E+03 0.965E+02 0.403E+02 0.147E+03 -.766E+01 -.382E+01 0.399E+00 0.149E-04 -.154E-03 0.105E-03
-.198E+02 -.359E+02 -.192E+03 0.237E+02 0.375E+02 0.200E+03 -.370E+01 -.186E+01 -.734E+01 0.736E-04 -.126E-03 0.696E-04
0.524E+02 -.675E+02 -.194E+03 -.547E+02 0.707E+02 0.200E+03 0.215E+01 -.321E+01 -.663E+01 -.500E-04 -.549E-04 0.146E-03
-----------------------------------------------------------------------------------------------
-.992E+02 -.776E+02 0.616E+02 0.117E-11 -.242E-12 0.261E-11 0.992E+02 0.776E+02 -.616E+02 0.227E-02 -.416E-02 0.349E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.005569 0.091801 0.147754
3.60745 1.20693 7.19747 -0.072935 -0.056119 0.006988
2.94202 0.86562 14.27027 0.101340 -0.053843 -0.079689
0.94443 3.87244 3.50819 -0.012255 -0.034129 0.054987
0.87618 3.72096 10.83849 -0.228104 0.412770 -0.593028
3.39064 3.61268 5.35788 -0.005423 0.015815 -0.000562
3.33404 3.36884 12.56221 0.051519 0.080432 0.109422
1.22142 6.14950 8.95038 -0.109403 -0.206925 0.280922
3.66488 6.08197 7.18600 -0.018090 0.005597 0.122947
3.14008 5.77835 14.40005 -0.160304 0.042554 0.181128
1.07195 8.73013 3.43572 0.003023 -0.002417 0.052936
0.82611 8.53496 10.86184 0.232597 -0.155474 0.016416
3.47007 8.49364 5.35472 -0.006484 -0.041003 -0.002772
3.33594 8.19281 12.62916 0.130307 -0.003627 -0.066938
6.05402 1.68671 9.06180 0.032300 -0.044139 -0.130937
8.43817 0.96283 7.22206 0.073979 -0.018268 -0.022441
7.88298 1.21712 14.47814 0.076505 -0.033041 -0.032657
5.77992 3.59475 3.48153 0.051865 -0.013680 0.066836
5.81259 4.13731 10.80144 -0.215774 0.838209 -0.182704
8.21829 3.38571 5.37797 0.024164 0.040438 -0.001348
8.13450 3.44627 12.56162 0.035862 0.020220 -0.008180
6.12592 6.61369 9.02469 -0.057474 -0.058586 0.191958
8.50051 5.89070 7.14882 0.058842 0.032652 0.105231
7.91290 6.42458 15.32001 -0.025693 0.102907 0.077590
5.85112 8.47203 3.45956 0.038495 -0.000023 0.083634
5.71534 9.01134 10.85393 0.344136 -0.671507 0.600145
8.31669 8.28469 5.30648 -0.000777 0.006294 -0.025522
8.15003 8.33640 12.78645 0.069795 0.135935 -0.058261
9.38241 3.79059 15.25609 0.014848 -0.061865 -0.069461
5.24043 2.22035 15.28097 0.022746 -0.064237 -0.070718
5.63446 5.00602 16.78481 0.096636 -0.018895 0.114827
0.66226 0.16681 2.42295 -0.010225 -0.011219 -0.012409
0.75887 0.29854 10.27441 -0.098217 0.011088 -0.087733
2.90234 2.36454 6.28998 0.001196 0.027069 -0.003553
2.93859 1.80641 12.92553 0.030800 0.057131 -0.013430
1.46938 2.63659 2.52250 0.010001 0.029063 -0.019319
1.48663 2.71351 9.72389 -0.021920 -0.190298 -0.139093
4.03951 4.78911 6.27773 0.019869 -0.094523 -0.046553
3.43591 4.27062 13.92560 0.038249 0.011797 0.126965
4.49760 3.02877 4.31449 0.043022 -0.020735 -0.028849
4.33448 3.67200 11.26242 -0.412185 -0.709345 1.154164
2.13493 4.26225 4.55615 -0.055516 0.021979 -0.019089
1.90416 3.96390 12.03066 -0.032240 -0.017568 -0.020503
2.56977 0.70314 8.34894 0.043865 -0.005126 -0.054323
1.46186 0.70189 14.93335 -0.009524 -0.028680 -0.046021
0.10127 1.42851 7.87645 -0.049353 0.020230 -0.064322
8.74730 2.25313 15.42726 -0.077281 0.072723 0.028556
0.45962 5.08884 2.57202 -0.005696 -0.000054 -0.004495
0.65559 5.15467 10.10537 -0.253419 0.174652 -0.461042
2.96912 7.25033 6.28584 -0.016930 0.068143 -0.048083
3.67742 6.70700 13.17423 -0.026517 0.051918 -0.009406
1.58035 7.44972 2.50044 0.007638 -0.014445 -0.016143
1.36834 7.60243 9.65692 -0.024732 0.110313 0.000285
4.07443 9.68731 6.28742 0.019901 -0.048961 -0.017300
3.65273 9.20479 13.85979 -0.082690 0.004355 0.071357
4.60886 7.90561 4.34981 0.032069 0.003332 -0.014402
4.25067 8.49844 11.33230 0.261837 0.121012 -0.288374
2.24022 9.12930 4.50392 -0.040789 0.024604 -0.014871
1.78948 8.42416 12.17432 -0.044259 0.021705 0.013637
2.66471 5.64461 8.39878 0.070048 0.022187 -0.101112
0.24468 6.27738 7.66230 -0.025227 0.060180 -0.107171
8.97815 5.26723 15.91075 0.050185 -0.118821 0.002612
5.40179 9.64412 2.45033 0.004895 -0.012944 -0.022050
5.57307 0.80063 10.34514 0.081102 -0.031565 0.204786
7.93010 1.91788 6.01076 -0.028897 0.042358 0.000191
7.61703 1.96393 13.03691 -0.032496 0.066528 0.016319
6.30340 2.32626 2.53849 -0.015261 0.013499 -0.016189
6.38445 3.18246 9.61212 0.070501 -0.083738 0.145432
8.53081 4.35370 6.64493 -0.010530 -0.108438 -0.075071
8.96558 4.18184 13.72751 -0.054527 0.026444 0.019273
9.46665 3.22759 4.35691 0.073061 -0.025888 -0.040170
9.18737 3.20005 11.41404 1.076685 -0.332175 -1.730735
6.94432 3.96806 4.55966 -0.064846 0.016233 -0.026349
6.85155 4.26342 12.04777 0.046221 -0.026109 0.051605
7.35881 0.96868 8.43178 -0.072047 0.021468 0.037578
6.46684 1.07514 15.30465 0.035402 -0.045461 0.051509
4.91743 1.83061 7.91856 0.045531 0.008770 0.041402
3.81193 1.47974 15.51325 -0.090859 0.026011 0.083392
5.36508 4.78358 2.47861 -0.008454 0.010158 -0.041279
5.69316 5.66081 10.26478 -0.213010 0.079458 -0.384708
8.01512 6.79763 5.89224 -0.032384 0.056904 -0.036986
8.08019 7.00521 13.76449 -0.035293 -0.031525 -0.147662
6.34351 7.18914 2.52059 0.008107 0.007069 -0.019516
6.28342 8.11344 9.62901 -0.013917 0.095268 -0.109749
8.63301 9.22321 6.59846 0.008246 -0.045950 -0.020794
8.56445 9.54262 13.94228 0.032338 -0.016049 -0.020747
9.56397 8.15141 4.28599 0.081707 -0.023300 -0.027758
9.09184 8.09275 11.38789 -1.001361 0.326347 2.145507
7.04670 8.88143 4.49138 -0.081068 0.045047 -0.044728
6.71959 8.84042 12.16356 -0.000494 -0.038744 0.005547
7.52852 6.07982 8.43060 -0.003276 -0.015185 -0.050996
6.45032 5.74646 15.51917 -0.135607 0.190101 -0.082141
5.03364 6.65883 7.83177 -0.023576 0.016443 -0.091493
3.99567 5.85680 15.82497 -0.134663 -0.032120 -0.589490
5.34082 3.44378 16.31151 -0.118003 0.065324 -0.022254
5.26248 2.68077 13.69051 -0.095792 0.109977 -0.112700
8.15409 7.65271 16.38663 -0.019086 -0.002018 0.029647
1.16987 3.59524 15.76385 -0.001649 0.034432 0.019644
1.63823 6.34540 14.71987 0.104400 -0.090773 0.001024
6.81293 4.73714 17.92753 0.339124 -0.194954 0.408549
4.57952 5.68318 17.94898 -0.050305 0.080726 0.078072
0.96997 1.11061 2.51920 0.001774 -0.015833 -0.005651
1.91101 2.92067 1.70578 0.005919 -0.015836 0.007554
0.89969 5.98315 2.57297 0.006584 0.002215 0.000032
2.01151 7.69841 1.66639 -0.002080 -0.011567 0.025127
5.73694 0.83651 2.53741 0.004965 -0.011091 -0.020725
6.67964 2.59178 1.68331 0.003002 -0.010838 0.009500
5.73957 5.70577 2.54378 0.013946 0.012344 -0.000799
6.73312 7.44186 1.66745 0.008741 -0.018080 0.019071
5.95659 2.22829 13.16023 -0.003781 0.029313 0.036887
0.78214 0.14769 14.50342 -0.053400 0.004300 0.021164
7.51501 8.38277 16.31737 0.072401 0.038787 0.059765
1.44106 2.65335 15.79544 0.006031 0.052846 0.004669
1.15380 5.97060 15.48090 0.000883 0.051688 -0.048464
7.66479 5.17819 17.85845 0.377591 0.079760 -0.135592
5.02028 5.89184 18.78647 0.183290 -0.243820 0.051857
3.69483 6.28301 16.66987 -0.178419 -0.067365 -0.278790
-----------------------------------------------------------------------------------
total drift: 0.076199 0.044541 0.018543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2057860603 eV
energy without entropy= -846.2174262153 energy(sigma->0) = -846.20966611
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.502 2.118
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 0.606 0.929 0.475 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.980 0.496 2.103
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 0.993 0.522 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
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 0.636 1.030 0.555 2.220
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.464 2.022
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.518 2.116
28 0.597 0.881 0.423 1.900
29 0.623 0.955 0.474 2.052
30 0.623 0.970 0.493 2.086
31 0.596 0.897 0.444 1.938
32 1.238 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 2.977 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 1.236 3.004 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.240 2.970 0.010 4.219
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 1.237 2.991 0.006 4.234
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 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
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 2.989 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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.239 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 4.226
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 1.228 2.966 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
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 2.949 0.005 4.193
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.238 2.974 0.006 4.218
93 1.231 3.007 0.005 4.242
94 1.237 2.990 0.009 4.235
95 1.227 2.998 0.004 4.229
96 1.245 2.981 0.010 4.236
97 1.245 2.951 0.011 4.207
98 1.245 2.957 0.011 4.213
99 1.244 2.958 0.010 4.212
100 1.242 2.968 0.011 4.221
101 1.246 2.949 0.011 4.206
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.163
116 0.155 0.006 0.000 0.161
117 0.140 0.006 0.000 0.146
--------------------------------------------------
tot 108.08 239.27 16.07 363.42
total amount of memory used by VASP MPI-rank0 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1071.887
User time (sec): 884.861
System time (sec): 187.026
Elapsed time (sec): 1071.897
Maximum memory used (kb): 945308.
Average memory used (kb): N/A
Minor page faults: 313870
Major page faults: 0
Voluntary context switches: 22633