./iterations/neb0_image06_iter13_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 2025.06.30 23:33:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 39 1.65 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 0.323 0.596 0.617- 39 1.62 99 1.64 51 1.64 94 1.70
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 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 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 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 97 1.64 92 1.65 82 1.66 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.651- 78 1.62 95 1.62 96 1.65 76 1.67
31 0.584 0.507 0.711- 95 1.68 100 1.69 92 1.70 94 2.20
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 0.304 0.187 0.552- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.440 0.596- 10 1.62 7 1.65
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.376 0.687 0.562- 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 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.866 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.927 0.541 0.678- 29 1.67 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.62 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 0.831 0.718 0.586- 28 1.65 24 1.66
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.669 0.576 0.655- 24 1.65 31 1.70
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.400 0.616 0.681- 117 1.12 10 1.70 31 2.20
95 0.565 0.339 0.696- 30 1.62 31 1.68
96 0.543 0.271 0.584- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.98 10 1.64
100 0.700 0.475 0.763- 115 0.97 31 1.69
101 0.461 0.621 0.776- 116 0.94
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.615 0.229 0.561- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.659- 99 0.98
115 0.788 0.520 0.769- 100 0.97
116 0.512 0.594 0.809- 101 0.94
117 0.370 0.675 0.720- 94 1.12
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
0.303422650 0.088682060 0.609108140
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342584380 0.348055390 0.536760180
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322935100 0.595504840 0.616711870
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342414440 0.840248980 0.538923650
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813488810 0.121658760 0.616712200
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834931120 0.353141770 0.536060780
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.817413330 0.656805680 0.651674250
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838055220 0.855960480 0.544848910
0.964791750 0.387420480 0.650682990
0.543683710 0.214620330 0.650571250
0.583939090 0.507037650 0.711287740
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303505900 0.187411830 0.552455300
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356596740 0.440337730 0.595637010
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195016180 0.406575710 0.513927540
0.263719420 0.072158670 0.356370560
0.151412330 0.072457020 0.637294930
0.010392970 0.146599630 0.336202620
0.896402390 0.230528100 0.658059960
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376485260 0.687265170 0.562181670
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374365690 0.943819180 0.591662240
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183667330 0.865599630 0.519632860
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927066770 0.540563820 0.678394610
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783153000 0.200311650 0.555927830
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918951880 0.428743070 0.585973630
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702698190 0.436229590 0.514529050
0.755190000 0.099409530 0.359906590
0.668134220 0.096996660 0.651063510
0.504645980 0.187864810 0.338000330
0.393428690 0.148945360 0.662556450
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831446150 0.718494090 0.585746250
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886107850 0.978075350 0.593494080
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690138950 0.907357680 0.519248850
0.772605710 0.623934630 0.359856240
0.669191330 0.576182280 0.654897700
0.516571310 0.683355240 0.334295690
0.400116480 0.616397530 0.681076140
0.564672340 0.339360200 0.695731240
0.542513020 0.271226980 0.584257300
0.829713870 0.780089810 0.698872980
0.121192860 0.365775740 0.672928980
0.164317080 0.647119320 0.625007140
0.699925620 0.475083070 0.763102220
0.461340980 0.620791570 0.776289360
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
0.614546180 0.229082300 0.560806390
0.081683390 0.015440370 0.618931520
0.768343490 0.858074650 0.694992640
0.147851370 0.268929290 0.674301260
0.116228510 0.614041180 0.658919970
0.787603360 0.519564940 0.769313840
0.511540360 0.594215490 0.808874540
0.370055070 0.675356990 0.720318170
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
0.30342265 0.08868206 0.60910814
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34258438 0.34805539 0.53676018
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32293510 0.59550484 0.61671187
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34241444 0.84024898 0.53892365
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81348881 0.12165876 0.61671220
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83493112 0.35314177 0.53606078
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81741333 0.65680568 0.65167425
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83805522 0.85596048 0.54484891
0.96479175 0.38742048 0.65068299
0.54368371 0.21462033 0.65057125
0.58393909 0.50703765 0.71128774
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30350590 0.18741183 0.55245530
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35659674 0.44033773 0.59563701
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19501618 0.40657571 0.51392754
0.26371942 0.07215867 0.35637056
0.15141233 0.07245702 0.63729493
0.01039297 0.14659963 0.33620262
0.89640239 0.23052810 0.65805996
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37648526 0.68726517 0.56218167
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37436569 0.94381918 0.59166224
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18366733 0.86559963 0.51963286
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92706677 0.54056382 0.67839461
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78315300 0.20031165 0.55592783
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91895188 0.42874307 0.58597363
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70269819 0.43622959 0.51452905
0.75519000 0.09940953 0.35990659
0.66813422 0.09699666 0.65106351
0.50464598 0.18786481 0.33800033
0.39342869 0.14894536 0.66255645
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83144615 0.71849409 0.58574625
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88610785 0.97807535 0.59349408
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69013895 0.90735768 0.51924885
0.77260571 0.62393463 0.35985624
0.66919133 0.57618228 0.65489770
0.51657131 0.68335524 0.33429569
0.40011648 0.61639753 0.68107614
0.56467234 0.33936020 0.69573124
0.54251302 0.27122698 0.58425730
0.82971387 0.78008981 0.69887298
0.12119286 0.36577574 0.67292898
0.16431708 0.64711932 0.62500714
0.69992562 0.47508307 0.76310222
0.46134098 0.62079157 0.77628936
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
0.61454618 0.22908230 0.56080639
0.08168339 0.01544037 0.61893152
0.76834349 0.85807465 0.69499264
0.14785137 0.26892929 0.67430126
0.11622851 0.61404118 0.65891997
0.78760336 0.51956494 0.76931384
0.51154036 0.59421549 0.80887454
0.37005507 0.67535699 0.72031817
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95664740 0.86414637 14.26999059
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33825183 3.39156310 12.57504573
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14678295 5.80278972 14.44812834
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33659588 8.18765494 12.62573082
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92689528 1.18548189 14.44813607
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13583601 3.44112641 12.55866041
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.96513706 6.40012472 15.26721579
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16627824 8.34075282 12.76454591
9.40123955 3.77514913 15.24399287
5.29782805 2.09132917 15.24137506
5.69008935 4.94073711 16.66382156
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95745861 1.82620084 12.94274598
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47479275 4.29079175 13.95439327
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90030006 3.96180382 12.04012995
2.56976642 0.70313717 8.34893544
1.47541020 0.70604439 14.93034169
0.10127243 1.42851371 7.87644740
8.73483174 2.24633958 15.41681816
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66859285 6.69693174 13.17061227
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64793908 9.19687611 13.86127363
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78971324 8.43467979 12.17379236
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03363527 5.26742684 15.89321184
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63129344 1.95190082 13.02409930
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95456118 4.17780967 13.72800269
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84731603 4.25076072 12.05422193
7.35881302 0.96867827 8.43177642
6.51051364 0.94516649 15.25290757
4.91743192 1.83061483 7.91856357
3.83369505 1.45137125 15.52216049
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10187735 7.00123633 13.72267571
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63451844 9.53067919 13.90418939
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72493477 8.84158359 12.16479590
7.52851727 6.07981869 8.43059684
6.52081446 5.61450451 15.34273375
5.03363615 6.65883213 7.83177245
3.89886302 6.00637478 15.95603386
5.50234798 3.30683438 16.29936886
5.28642047 2.64292249 13.68779306
8.08499746 7.60144474 16.37297254
1.18094201 3.56423586 15.76516481
1.60115821 6.30573773 14.64246727
6.82029922 4.62936146 17.87771462
4.49545414 6.04919171 18.18665871
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
5.98833463 2.23225124 13.13839265
0.79594909 0.15045591 14.50012959
7.48698484 8.36135397 16.28206517
1.44071106 2.62053306 15.79731414
1.13256779 5.98341375 15.43696620
7.67465917 5.06280704 18.02323846
4.98461296 5.79022588 18.95005388
3.60593502 6.58089462 16.87538358
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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) : 0.4225918E+04 (-0.2384915E+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 = 45931.82937951
-Hartree energ DENC = -76059.44460473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95597770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02137351
eigenvalues EBANDS = -1918.50398640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.91805599 eV
energy without entropy = 4225.89668248 energy(sigma->0) = 4225.91093148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4652064E+04 (-0.4555679E+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 = 45931.82937951
-Hartree energ DENC = -76059.44460473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95597770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02321140
eigenvalues EBANDS = -6570.56939899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.14551872 eV
energy without entropy = -426.16873011 energy(sigma->0) = -426.15325585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140831E+03 (-0.5117364E+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 = 45931.82937951
-Hartree energ DENC = -76059.44460473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95597770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01274500
eigenvalues EBANDS = -7084.64199566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.22858178 eV
energy without entropy = -940.24132678 energy(sigma->0) = -940.23283011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1234555E+02 (-0.1230015E+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 = 45931.82937951
-Hartree energ DENC = -76059.44460473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95597770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01262475
eigenvalues EBANDS = -7096.98742311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.57412948 eV
energy without entropy = -952.58675423 energy(sigma->0) = -952.57833773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4008649E+00 (-0.4003667E+00)
number of electron 560.0000388 magnetization
augmentation part 51.8592926 magnetization
Broyden mixing:
rms(total) = 0.80898E+01 rms(broyden)= 0.80842E+01
rms(prec ) = 0.84037E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -76059.44460473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95597770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01259565
eigenvalues EBANDS = -7097.38825893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.97499439 eV
energy without entropy = -952.98759005 energy(sigma->0) = -952.97919295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080392E+03 (-0.4719151E+02)
number of electron 560.0000334 magnetization
augmentation part 42.1441191 magnetization
Broyden mixing:
rms(total) = 0.37443E+01 rms(broyden)= 0.37419E+01
rms(prec ) = 0.37770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77365.47034260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.72998351
PAW double counting = 45676.26923433 -45279.51462500
entropy T*S EENTRO = 0.01159622
eigenvalues EBANDS = -5743.50818697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93579001 eV
energy without entropy = -844.94738623 energy(sigma->0) = -844.93965542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4429306E+00 (-0.1440648E+01)
number of electron 560.0000331 magnetization
augmentation part 41.5180292 magnetization
Broyden mixing:
rms(total) = 0.14599E+01 rms(broyden)= 0.14597E+01
rms(prec ) = 0.14880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
1.2703 1.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77568.93350806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.30354309
PAW double counting = 64871.26425480 -64474.04539493
entropy T*S EENTRO = 0.01177908
eigenvalues EBANDS = -5550.64008390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49285942 eV
energy without entropy = -844.50463850 energy(sigma->0) = -844.49678578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3331027E+00 (-0.9264531E-01)
number of electron 560.0000332 magnetization
augmentation part 41.7020602 magnetization
Broyden mixing:
rms(total) = 0.60116E+00 rms(broyden)= 0.60114E+00
rms(prec ) = 0.61845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
1.0812 1.0812 2.4952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77669.53993131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.33107023
PAW double counting = 74740.39970409 -74343.26530712
entropy T*S EENTRO = 0.01160206
eigenvalues EBANDS = -5453.64344518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.15975672 eV
energy without entropy = -844.17135879 energy(sigma->0) = -844.16362408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4429281E-01 (-0.4141095E-01)
number of electron 560.0000332 magnetization
augmentation part 41.6456367 magnetization
Broyden mixing:
rms(total) = 0.87333E-01 rms(broyden)= 0.87290E-01
rms(prec ) = 0.98692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.5102 1.0371 1.0371 1.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77795.32120140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.04347472
PAW double counting = 82505.27227361 -82108.65180760
entropy T*S EENTRO = 0.01160103
eigenvalues EBANDS = -5333.01635478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.11546392 eV
energy without entropy = -844.12706495 energy(sigma->0) = -844.11933093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8883301E-04 (-0.7091105E-02)
number of electron 560.0000332 magnetization
augmentation part 41.5968941 magnetization
Broyden mixing:
rms(total) = 0.56988E-01 rms(broyden)= 0.56953E-01
rms(prec ) = 0.66260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
2.5584 1.6818 1.0213 1.0213 0.7108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77822.04510129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67575601
PAW double counting = 82071.31626256 -81674.67973604
entropy T*S EENTRO = 0.01161364
eigenvalues EBANDS = -5306.94072047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.11537508 eV
energy without entropy = -844.12698873 energy(sigma->0) = -844.11924630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3338222E-02 (-0.7325664E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6107917 magnetization
Broyden mixing:
rms(total) = 0.32405E-01 rms(broyden)= 0.32401E-01
rms(prec ) = 0.42308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.4806 2.2540 1.0298 1.0298 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77834.98143234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80787729
PAW double counting = 81888.30281811 -81491.58110323
entropy T*S EENTRO = 0.01160935
eigenvalues EBANDS = -5294.21835654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.11203686 eV
energy without entropy = -844.12364621 energy(sigma->0) = -844.11590665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.2818010E-02 (-0.6835802E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6105637 magnetization
Broyden mixing:
rms(total) = 0.12217E-01 rms(broyden)= 0.12204E-01
rms(prec ) = 0.22337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.9201 2.5066 1.1410 1.1410 0.9017 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77853.54689574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.94981782
PAW double counting = 81570.87037148 -81174.08856990
entropy T*S EENTRO = 0.01160794
eigenvalues EBANDS = -5275.85210094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.10921885 eV
energy without entropy = -844.12082679 energy(sigma->0) = -844.11308817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5949816E-03 (-0.3809386E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6161315 magnetization
Broyden mixing:
rms(total) = 0.13357E-01 rms(broyden)= 0.13352E-01
rms(prec ) = 0.18288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
3.0777 2.5323 1.1228 1.1228 1.2533 1.0737 0.9122 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77868.43015619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.03323101
PAW double counting = 81479.46044190 -81082.62798957
entropy T*S EENTRO = 0.01160929
eigenvalues EBANDS = -5261.10350079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.10981383 eV
energy without entropy = -844.12142313 energy(sigma->0) = -844.11368360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3166458E-02 (-0.2756076E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6156329 magnetization
Broyden mixing:
rms(total) = 0.89857E-02 rms(broyden)= 0.89769E-02
rms(prec ) = 0.12352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
3.4883 2.4666 2.1221 1.0937 1.0937 0.9112 1.0470 1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77877.86701891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06467384
PAW double counting = 81528.89477949 -81132.05923439
entropy T*S EENTRO = 0.01161046
eigenvalues EBANDS = -5251.70434129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.11298029 eV
energy without entropy = -844.12459076 energy(sigma->0) = -844.11685045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4345039E-02 (-0.9192948E-04)
number of electron 560.0000332 magnetization
augmentation part 41.6139080 magnetization
Broyden mixing:
rms(total) = 0.34370E-02 rms(broyden)= 0.34312E-02
rms(prec ) = 0.55584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
4.9306 2.7896 2.4918 1.0836 1.0836 1.0898 1.0898 0.9174 0.9174 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77887.77069634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10421112
PAW double counting = 81605.20636308 -81208.37613610
entropy T*S EENTRO = 0.01161153
eigenvalues EBANDS = -5241.83922913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.11732533 eV
energy without entropy = -844.12893686 energy(sigma->0) = -844.12119584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2635426E-02 (-0.5916322E-04)
number of electron 560.0000332 magnetization
augmentation part 41.6118975 magnetization
Broyden mixing:
rms(total) = 0.36902E-02 rms(broyden)= 0.36882E-02
rms(prec ) = 0.43235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7057
5.4061 2.7796 2.4580 1.0357 1.0357 1.2366 0.9740 0.9740 1.0089 1.0089
0.8455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77893.28771269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11504019
PAW double counting = 81631.82917040 -81235.00459711
entropy T*S EENTRO = 0.01161069
eigenvalues EBANDS = -5236.33002274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.11996076 eV
energy without entropy = -844.13157145 energy(sigma->0) = -844.12383099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9526580E-03 (-0.1729382E-04)
number of electron 560.0000332 magnetization
augmentation part 41.6123254 magnetization
Broyden mixing:
rms(total) = 0.22625E-02 rms(broyden)= 0.22611E-02
rms(prec ) = 0.27807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
5.6185 2.7598 2.4679 1.3087 0.9938 0.9938 1.0955 1.0955 0.9952 0.9952
0.8594 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77894.20936310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10914403
PAW double counting = 81612.20099564 -81215.37505708
entropy T*S EENTRO = 0.01161099
eigenvalues EBANDS = -5235.40479440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.12091342 eV
energy without entropy = -844.13252441 energy(sigma->0) = -844.12478375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.6934896E-03 (-0.2851497E-05)
number of electron 560.0000332 magnetization
augmentation part 41.6125000 magnetization
Broyden mixing:
rms(total) = 0.12626E-02 rms(broyden)= 0.12623E-02
rms(prec ) = 0.16972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8411
6.9750 3.0761 2.5288 2.3280 0.9650 0.9650 1.0977 1.0977 1.0187 1.0187
1.0135 1.0135 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77894.78510010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10643779
PAW double counting = 81606.23605985 -81209.41061020
entropy T*S EENTRO = 0.01161126
eigenvalues EBANDS = -5234.82655600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.12160690 eV
energy without entropy = -844.13321816 energy(sigma->0) = -844.12547732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6876407E-03 (-0.3919473E-05)
number of electron 560.0000332 magnetization
augmentation part 41.6127568 magnetization
Broyden mixing:
rms(total) = 0.69727E-03 rms(broyden)= 0.69664E-03
rms(prec ) = 0.87739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
7.2487 3.3474 2.5566 2.4192 0.9804 0.9804 1.2579 1.1304 1.1304 1.0593
1.0593 0.9034 0.9223 0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77895.48055270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10229545
PAW double counting = 81601.32666326 -81204.50193013
entropy T*S EENTRO = 0.01161131
eigenvalues EBANDS = -5234.12693225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.12229455 eV
energy without entropy = -844.13390586 energy(sigma->0) = -844.12616498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.1611331E-03 (-0.2591269E-05)
number of electron 560.0000332 magnetization
augmentation part 41.6125676 magnetization
Broyden mixing:
rms(total) = 0.44711E-03 rms(broyden)= 0.44597E-03
rms(prec ) = 0.53681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8240
7.5545 3.5085 2.7080 2.4540 0.9856 0.9856 1.2015 1.2015 1.2623 1.0121
1.0121 0.9124 0.9124 0.8244 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77895.61580285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10460854
PAW double counting = 81601.09688808 -81204.27261794
entropy T*S EENTRO = 0.01161122
eigenvalues EBANDS = -5233.99369323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.12245568 eV
energy without entropy = -844.13406690 energy(sigma->0) = -844.12632609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4949094E-04 (-0.3893504E-06)
number of electron 560.0000332 magnetization
augmentation part 41.6126411 magnetization
Broyden mixing:
rms(total) = 0.45698E-03 rms(broyden)= 0.45692E-03
rms(prec ) = 0.50730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7925
7.5010 3.5819 2.7226 2.4447 1.5311 1.2133 1.2133 1.0466 1.0466 0.9031
0.9031 0.8296 0.9558 0.9558 0.9155 0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77895.62025982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10440040
PAW double counting = 81600.30704128 -81203.48205743
entropy T*S EENTRO = 0.01161123
eigenvalues EBANDS = -5233.98979134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.12250517 eV
energy without entropy = -844.13411640 energy(sigma->0) = -844.12637558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2489029E-04 (-0.1444326E-06)
number of electron 560.0000332 magnetization
augmentation part 41.6126580 magnetization
Broyden mixing:
rms(total) = 0.26985E-03 rms(broyden)= 0.26981E-03
rms(prec ) = 0.30846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9102
8.0083 4.5884 2.9401 2.4967 2.2645 1.0047 1.0047 1.0568 1.0568 1.2509
1.0889 1.0889 0.9833 0.9833 0.8740 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77895.61151912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10469287
PAW double counting = 81601.14115843 -81204.31578373
entropy T*S EENTRO = 0.01161124
eigenvalues EBANDS = -5233.99924025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.12253006 eV
energy without entropy = -844.13414130 energy(sigma->0) = -844.12640047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1948266E-04 (-0.2025091E-06)
number of electron 560.0000332 magnetization
augmentation part 41.6126320 magnetization
Broyden mixing:
rms(total) = 0.98660E-04 rms(broyden)= 0.98445E-04
rms(prec ) = 0.11685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8847
8.0938 4.7166 2.9028 2.4832 2.2490 1.5130 1.0456 1.0456 1.0092 1.0092
1.1260 1.1260 1.0211 1.0211 0.9488 0.8186 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77895.63095150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10539715
PAW double counting = 81601.79888736 -81204.97316154
entropy T*S EENTRO = 0.01161131
eigenvalues EBANDS = -5233.98088282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.12254954 eV
energy without entropy = -844.13416085 energy(sigma->0) = -844.12641998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1273991E-05 (-0.7733070E-07)
number of electron 560.0000332 magnetization
augmentation part 41.6126320 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.82937951
-Hartree energ DENC = -77895.64070657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10543065
PAW double counting = 81601.91918881 -81205.09356282
entropy T*S EENTRO = 0.01161130
eigenvalues EBANDS = -5233.97106269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.12255082 eV
energy without entropy = -844.13416212 energy(sigma->0) = -844.12642125
--------------------------------------------------------------------------------------------------------
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 -90.2680 2 -90.2837 3 -90.1723 4 -89.9853 5 -90.0443
6 -90.2295 7 -90.4320 8 -90.1640 9 -90.2310 10 -90.2111
11 -89.9615 12 -90.3709 13 -90.2181 14 -90.2247 15 -90.4073
16 -90.2625 17 -91.0655 18 -89.9973 19 -90.3294 20 -90.1994
21 -90.3448 22 -90.2008 23 -90.1611 24 -90.5303 25 -89.9793
26 -90.5044 27 -90.1954 28 -91.1042 29 -90.6958 30 -90.4724
31 -91.0016 32 -75.4852 33 -76.2529 34 -76.1478 35 -76.0136
36 -76.4981 37 -76.0788 38 -76.1423 39 -75.8973 40 -76.0805
41 -76.2243 42 -76.0895 43 -75.7363 44 -76.1671 45 -76.2685
46 -76.1686 47 -76.5950 48 -75.5125 49 -75.9673 50 -76.1025
51 -76.0637 52 -76.4757 53 -76.1780 54 -76.1561 55 -76.1820
56 -76.0703 57 -76.2657 58 -76.0712 59 -76.3029 60 -76.1028
61 -76.0596 62 -76.3805 63 -75.5127 64 -76.4412 65 -76.1292
66 -76.8118 67 -76.5446 68 -76.3696 69 -76.1127 70 -76.4756
71 -76.0911 72 -76.2859 73 -76.0737 74 -76.4446 75 -76.2366
76 -76.6724 77 -76.2600 78 -76.2758 79 -75.5376 80 -76.0584
81 -76.0895 82 -76.4192 83 -76.5355 84 -76.1825 85 -76.1538
86 -76.8264 87 -76.0701 88 -76.4581 89 -76.0579 90 -76.3702
91 -76.1509 92 -75.9779 93 -76.1646 94 -76.6030 95 -76.1465
96 -76.3440 97 -76.1748 98 -76.2453 99 -75.9172 100 -75.4162
101 -74.5906 102 -38.9728 103 -40.7144 104 -39.0113 105 -40.6821
106 -38.9825 107 -40.7515 108 -39.0135 109 -40.7435 110 -40.3431
111 -40.2683 112 -40.4404 113 -40.1158 114 -39.9850 115 -39.8267
116 -39.2108 117 -39.0316
E-fermi : -1.1769 XC(G=0): -6.1489 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8292 2.00000
3 -21.7226 2.00000
4 -21.6225 2.00000
5 -21.5840 2.00000
6 -21.4989 2.00000
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250 -3.2187 2.00000
251 -3.2059 2.00000
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253 -3.1516 2.00000
254 -3.1326 2.00000
255 -3.0975 2.00000
256 -3.0842 2.00000
257 -3.0734 2.00000
258 -3.0498 2.00000
259 -3.0329 2.00000
260 -3.0165 2.00000
261 -3.0013 2.00000
262 -2.9782 2.00000
263 -2.9713 2.00000
264 -2.9367 2.00000
265 -2.9051 2.00000
266 -2.8597 2.00000
267 -2.8263 2.00000
268 -2.8104 2.00000
269 -2.8056 2.00000
270 -2.7609 2.00000
271 -2.7326 2.00000
272 -2.6821 2.00000
273 -2.6618 2.00000
274 -2.6351 2.00000
275 -2.5983 2.00000
276 -2.5304 2.00000
277 -2.4599 2.00000
278 -2.4565 2.00000
279 -1.8439 2.00003
280 -1.3454 2.00027
281 2.3590 -0.00000
282 3.0540 -0.00000
283 3.1920 -0.00000
284 3.7257 -0.00000
285 4.2446 0.00000
286 4.3983 0.00000
287 4.4263 0.00000
288 4.4461 0.00000
289 4.6446 0.00000
290 4.6923 0.00000
291 4.7605 0.00000
292 4.9402 0.00000
293 5.1200 0.00000
294 5.1977 0.00000
295 5.2216 0.00000
296 5.2425 0.00000
297 5.3205 0.00000
298 5.3523 0.00000
299 5.4426 0.00000
300 5.4975 0.00000
301 5.5564 0.00000
302 5.5728 0.00000
303 5.7202 0.00000
304 5.7347 0.00000
305 5.8136 0.00000
306 5.8778 0.00000
307 5.9249 0.00000
308 6.0017 0.00000
309 6.0962 0.00000
310 6.1151 0.00000
311 6.1361 0.00000
312 6.1857 0.00000
313 6.2278 0.00000
314 6.2513 0.00000
315 6.3065 0.00000
316 6.3359 0.00000
317 6.3569 0.00000
318 6.3758 0.00000
319 6.4166 0.00000
320 6.4388 0.00000
321 6.4982 0.00000
322 6.5343 0.00000
323 6.5773 0.00000
324 6.6199 0.00000
325 6.6342 0.00000
326 6.6576 0.00000
327 6.7158 0.00000
328 6.7310 0.00000
329 6.7735 0.00000
330 6.7915 0.00000
331 6.8229 0.00000
332 6.8321 0.00000
333 6.8365 0.00000
334 6.8729 0.00000
335 6.9239 0.00000
336 6.9334 0.00000
337 6.9491 0.00000
338 6.9991 0.00000
339 7.0254 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2922 2.00000
2 -21.8215 2.00000
3 -21.7432 2.00000
4 -21.6540 2.00000
5 -21.5503 2.00000
6 -21.5214 2.00000
7 -21.4939 2.00000
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334 6.9121 0.00000
335 6.9485 0.00000
336 6.9734 0.00000
337 6.9927 0.00000
338 7.0049 0.00000
339 7.0684 0.00000
--------------------------------------------------------------------------------------------------------
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
19.205 26.800 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.800 37.403 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987
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-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.201 0.013 0.075 -0.082 -0.007 -0.033
-7.077 3.881 -0.119 -0.008 -0.042 0.047 0.004 0.019
0.201 -0.119 5.979 0.059 -0.118 -1.968 -0.016 0.046
0.013 -0.008 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.964
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-0.033 0.019 0.046 -0.009 -1.964 -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 57447.58225 57509.16103-69025.10237 -20.41685 325.30836 -132.18353
Hartree 67489.90871 67219.19277-56813.42514 20.12631 351.84350 -76.05373
E(xc) -2609.00083 -2607.30694 -2608.59205 0.70750 -0.11561 -0.22226
Local ************************117942.76414 17.81866 -690.16635 176.76044
n-local -803.11266 -794.60937 -780.93379 -10.40420 -2.29946 -2.44185
augment 336.33221 331.06288 328.99918 0.39641 0.83594 2.39517
Kinetic 10541.91108 10457.81044 10423.92684 3.14783 11.14737 35.27309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.4046887 -32.6736487 -48.7659912 11.3756645 -3.4462455 3.5273344
in kB -16.1367897 -23.5329222 -35.1232973 8.1932272 -2.4821295 2.5405331
external PRESSURE = -24.9310031 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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0.848E+02 -.146E+03 -.688E+03 -.979E+02 0.169E+03 0.660E+03 0.132E+02 -.225E+02 0.276E+02 -.128E-03 0.128E-03 0.820E-03
-.769E+02 0.598E+02 -.910E+03 0.620E+02 -.861E+02 0.926E+03 0.145E+02 0.264E+02 -.159E+02 0.102E-03 -.293E-03 0.559E-03
0.112E+03 -.117E+03 -.786E+03 -.135E+03 0.131E+03 0.764E+03 0.239E+02 -.147E+02 0.187E+02 -.142E-03 -.771E-04 0.492E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.209E-04 -.732E-04 -.218E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.466E-04 -.763E-04 -.488E-06
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.142E-04 -.195E-04 0.374E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.536E-04 0.494E-04 0.161E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.121E-04 -.702E-04 0.453E-05
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.182E-04 -.745E-04 0.121E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.214E-04 -.429E-04 0.575E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.130E-04 0.503E-04 0.188E-04
-.304E+02 0.389E+02 -.275E+02 0.360E+02 -.421E+02 0.228E+02 -.554E+01 0.319E+01 0.459E+01 0.593E-04 -.605E-04 0.294E-04
0.455E+02 0.541E+02 -.953E+02 -.513E+02 -.587E+02 0.919E+02 0.577E+01 0.463E+01 0.339E+01 -.456E-04 -.836E-05 0.489E-04
0.481E+02 -.752E+02 -.146E+03 -.532E+02 0.818E+02 0.145E+03 0.503E+01 -.660E+01 0.525E+00 -.848E-05 -.534E-05 0.668E-04
-.253E+02 0.748E+02 -.161E+03 0.276E+02 -.826E+02 0.162E+03 -.234E+01 0.780E+01 -.387E+00 -.275E-04 -.635E-05 0.153E-03
0.271E+02 -.344E+01 -.198E+03 -.312E+02 0.928E+00 0.204E+03 0.409E+01 0.256E+01 -.657E+01 -.329E-04 -.700E-05 0.168E-03
-.851E+02 -.346E+02 -.158E+03 0.924E+02 0.385E+02 0.159E+03 -.743E+01 -.353E+01 -.144E+01 -.249E-04 -.647E-04 0.417E-04
-.296E+02 0.101E+02 -.181E+03 0.352E+02 -.129E+02 0.190E+03 -.475E+01 0.255E+01 -.737E+01 -.246E-04 -.299E-04 -.384E-04
0.421E+02 -.624E+02 -.175E+03 -.420E+02 0.626E+02 0.177E+03 0.115E+01 -.240E+01 -.390E+01 -.185E-04 0.326E-04 0.158E-03
-----------------------------------------------------------------------------------------------
-.907E+02 -.840E+02 0.392E+02 0.746E-12 -.703E-12 -.162E-11 0.907E+02 0.840E+02 -.392E+02 0.533E-03 -.203E-02 0.271E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.005339 0.072051 0.112382
3.60745 1.20693 7.19747 -0.074471 -0.057830 -0.033408
2.95665 0.86415 14.26999 -0.082404 -0.066028 -0.094031
0.94443 3.87244 3.50819 -0.010341 -0.032033 0.014147
0.87618 3.72096 10.83849 -0.134676 0.432788 -0.520682
3.39064 3.61268 5.35788 -0.006393 0.016236 -0.042870
3.33825 3.39156 12.57505 0.068093 0.164132 0.248827
1.22142 6.14950 8.95038 -0.098131 -0.198429 0.234722
3.66488 6.08197 7.18600 -0.022252 0.004250 0.079162
3.14678 5.80279 14.44813 -0.115959 0.264122 0.176318
1.07195 8.73013 3.43572 0.006257 -0.004777 0.008335
0.82611 8.53496 10.86184 0.275341 -0.134007 -0.036746
3.47007 8.49364 5.35472 -0.006608 -0.039231 -0.047484
3.33660 8.18765 12.62573 0.030257 -0.130398 0.060985
6.05402 1.68671 9.06180 0.028875 -0.050104 -0.168709
8.43817 0.96283 7.22206 0.072087 -0.022435 -0.064962
7.92690 1.18548 14.44814 0.048972 -0.000641 -0.023259
5.77992 3.59475 3.48153 0.051149 -0.010569 0.024194
5.81259 4.13731 10.80144 -0.186410 0.836489 -0.168586
8.21829 3.38571 5.37797 0.023188 0.044019 -0.044463
8.13584 3.44113 12.55866 -0.055020 0.032846 0.020656
6.12592 6.61369 9.02469 -0.053149 -0.062936 0.146225
8.50051 5.89070 7.14882 0.054869 0.028014 0.059965
7.96514 6.40012 15.26722 -0.524402 -0.189974 0.045894
5.85112 8.47203 3.45956 0.038002 -0.000800 0.036441
5.71534 9.01134 10.85393 0.402709 -0.658069 0.631979
8.31669 8.28469 5.30648 -0.001226 0.011817 -0.070836
8.16628 8.34075 12.76455 -0.037222 0.009087 0.038411
9.40124 3.77515 15.24399 -0.034485 0.033534 0.065040
5.29783 2.09133 15.24138 -0.037514 0.706358 0.452164
5.69009 4.94074 16.66382 0.025850 0.797188 1.549254
0.66226 0.16681 2.42295 -0.010351 -0.013459 0.003336
0.75887 0.29854 10.27441 -0.115802 0.018087 -0.089796
2.90234 2.36454 6.28998 0.002071 0.018015 0.016959
2.95746 1.82620 12.94275 -0.009124 0.027219 0.008794
1.46938 2.63659 2.52250 0.007894 0.034747 -0.005005
1.48663 2.71351 9.72389 -0.020570 -0.152689 -0.093534
4.03951 4.78911 6.27773 0.021484 -0.082884 -0.025033
3.47479 4.29079 13.95439 0.075091 0.199667 0.267923
4.49760 3.02877 4.31449 0.033482 -0.020942 -0.007619
4.33448 3.67200 11.26242 -0.486476 -0.667524 1.295639
2.13493 4.26225 4.55615 -0.044990 0.021216 0.002195
1.90030 3.96180 12.04013 0.023928 0.022637 0.035409
2.56977 0.70314 8.34894 0.034003 -0.002876 -0.034741
1.47541 0.70604 14.93034 -0.070019 -0.019694 -0.012190
0.10127 1.42851 7.87645 -0.038174 0.025114 -0.044140
8.73483 2.24634 15.41682 0.007487 0.023553 0.010210
0.45962 5.08884 2.57202 -0.006359 -0.006350 0.010772
0.65559 5.15467 10.10537 -0.240540 0.143763 -0.422213
2.96912 7.25033 6.28584 -0.015741 0.057129 -0.025620
3.66859 6.69693 13.17061 0.034946 0.092756 0.251895
1.58035 7.44972 2.50044 0.004093 -0.007929 0.001198
1.36834 7.60243 9.65692 -0.026921 0.110915 0.022920
4.07443 9.68731 6.28742 0.020896 -0.038043 0.003856
3.64794 9.19688 13.86127 -0.006772 -0.005961 -0.005970
4.60886 7.90561 4.34981 0.021575 0.003046 0.008943
4.25067 8.49844 11.33230 0.318275 0.125499 -0.323931
2.24022 9.12930 4.50392 -0.029997 0.024465 0.007885
1.78971 8.43468 12.17379 -0.018344 -0.014659 -0.002260
2.66471 5.64461 8.39878 0.059855 0.021138 -0.079877
0.24468 6.27738 7.66230 -0.015373 0.060122 -0.083860
9.03364 5.26743 15.89321 0.016662 -0.032134 0.045708
5.40179 9.64412 2.45033 0.006752 -0.015348 -0.003694
5.57307 0.80063 10.34514 0.079494 -0.044411 0.221353
7.93010 1.91788 6.01076 -0.027064 0.033212 0.020980
7.63129 1.95190 13.02410 0.010825 -0.033969 0.020974
6.30340 2.32626 2.53849 -0.015210 0.019207 -0.002361
6.38445 3.18246 9.61212 0.066715 -0.069484 0.158500
8.53081 4.35370 6.64493 -0.008358 -0.097313 -0.053453
8.95456 4.17781 13.72800 0.044441 0.021595 0.007955
9.46665 3.22759 4.35691 0.062561 -0.028228 -0.019247
9.18737 3.20005 11.41404 1.195993 -0.319586 -1.844921
6.94432 3.96806 4.55966 -0.053079 0.015206 -0.004054
6.84732 4.25076 12.05422 -0.033587 0.010127 -0.039542
7.35881 0.96868 8.43178 -0.080123 0.024415 0.058488
6.51051 0.94517 15.25291 -0.065128 -0.009079 0.009884
4.91743 1.83061 7.91856 0.056835 0.011491 0.061650
3.83370 1.45137 15.52216 0.039742 -0.090193 0.008613
5.36508 4.78358 2.47861 -0.006642 0.002953 -0.024416
5.69316 5.66081 10.26478 -0.189091 0.056902 -0.345638
8.01512 6.79763 5.89224 -0.030328 0.046679 -0.014794
8.10188 7.00124 13.72268 0.093332 -0.017459 0.009441
6.34351 7.18914 2.52059 0.008044 0.012790 -0.001863
6.28342 8.11344 9.62901 -0.013038 0.104071 -0.084975
8.63301 9.22321 6.59846 0.009719 -0.035537 0.000310
8.63452 9.53068 13.90419 -0.002991 0.076917 0.019158
9.56397 8.15141 4.28599 0.070030 -0.025563 -0.005240
9.09184 8.09275 11.38789 -0.702404 0.307139 1.667686
7.04670 8.88143 4.49138 -0.068779 0.044548 -0.021486
6.72493 8.84158 12.16480 -0.042737 0.022251 -0.036410
7.52852 6.07982 8.43060 -0.012845 -0.011271 -0.028095
6.52081 5.61450 15.34273 -0.949754 -0.016894 0.815852
5.03364 6.65883 7.83177 -0.010675 0.018755 -0.066715
3.89886 6.00637 15.95603 -0.136893 0.472757 0.563564
5.50235 3.30683 16.29937 -0.661806 0.945383 -0.138458
5.28642 2.64292 13.68779 -0.088457 -0.042639 -0.065764
8.08500 7.60144 16.37297 0.098615 0.007577 0.030367
1.18094 3.56424 15.76516 -0.021485 0.028408 -0.046610
1.60116 6.30574 14.64247 0.096807 -0.064883 0.133715
6.82030 4.62936 17.87771 -0.416568 0.111542 -0.082294
4.49545 6.04919 18.18666 0.685712 -1.087742 -3.190584
0.96997 1.11061 2.51920 0.002301 -0.015659 -0.009696
1.91101 2.92067 1.70578 0.006994 -0.015697 0.001476
0.89969 5.98315 2.57297 0.008605 0.006172 -0.005168
2.01151 7.69841 1.66639 -0.000352 -0.012674 0.015876
5.73694 0.83651 2.53741 0.004417 -0.012106 -0.025127
6.67964 2.59178 1.68331 0.001803 -0.011266 0.004802
5.73957 5.70577 2.54378 0.014054 0.015757 -0.006241
6.73312 7.44186 1.66745 0.006418 -0.018000 0.010718
5.98833 2.23225 13.13839 0.044692 -0.028135 -0.087251
0.79595 0.15046 14.50013 -0.024167 -0.000832 0.002394
7.48698 8.36135 16.28207 -0.017566 0.017985 0.013660
1.44071 2.62053 15.79731 0.023270 -0.027368 0.008841
1.13257 5.98341 15.43697 -0.060958 0.047518 -0.013510
7.67466 5.06281 18.02324 -0.195080 0.336659 -0.271633
4.98461 5.79023 18.95005 0.777742 -0.234945 1.517009
3.60594 6.58089 16.87538 1.253416 -2.190347 -2.270946
-----------------------------------------------------------------------------------
total drift: 0.049628 0.003448 0.024043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.1225508166 eV
energy without entropy= -844.1341621197 energy(sigma->0) = -844.12642125
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.466 1.990
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.952 0.469 2.043
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.521 2.138
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.935 0.460 2.012
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.936
29 0.622 0.953 0.471 2.047
30 0.626 0.972 0.492 2.089
31 0.593 0.777 0.330 1.699
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 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 4.233
39 1.234 2.990 0.006 4.230
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.982 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
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 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.004 4.203
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.947 0.006 4.193
93 1.231 3.007 0.005 4.242
94 1.235 2.905 0.006 4.146
95 1.231 2.970 0.004 4.205
96 1.246 2.982 0.011 4.239
97 1.243 2.956 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.246 2.956 0.011 4.213
100 1.240 2.949 0.009 4.199
101 1.258 2.853 0.009 4.120
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 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 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 0.152 0.006 0.000 0.159
116 0.165 0.007 0.001 0.172
117 0.106 0.003 0.000 0.110
--------------------------------------------------
tot 108.07 238.87 15.93 362.87
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1082.643
User time (sec): 892.375
System time (sec): 190.268
Elapsed time (sec): 1082.976
Maximum memory used (kb): 943420.
Average memory used (kb): N/A
Minor page faults: 308121
Major page faults: 0
Voluntary context switches: 22204