./iterations/neb0_image06_iter37_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 07:55:10
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 0.304 0.090 0.610- 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 0.344 0.348 0.537- 43 1.64 35 1.65 39 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 0.324 0.594 0.617- 39 1.62 99 1.63 51 1.64 94 1.64
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 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 55 1.62 51 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 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 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 0.810 0.656 0.653- 92 1.62 97 1.63 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 1.67
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.854 0.546- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.540 0.227 0.652- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.577 0.515 0.716- 95 1.66 92 1.67 100 1.67 101 1.71 94 2.06
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.189 0.553- 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 0.439 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 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.152 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 1.67
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 0.379 0.690 0.564- 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 0.945 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.519- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.919 0.539 0.678- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.201 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 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.108 0.652- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 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 0.830 0.717 0.587- 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 0.884 0.979 0.594- 17 1.67 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 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.67
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.660 0.589 0.661- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.603 0.676- 117 1.01 10 1.64 31 2.06
95 0.544 0.356 0.695- 30 1.60 31 1.66
96 0.541 0.272 0.584- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.167 0.648 0.628- 114 0.97 10 1.63
100 0.693 0.484 0.768- 115 0.97 31 1.67
101 0.475 0.597 0.765- 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 0.613 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.114 0.614 0.660- 99 0.97
115 0.780 0.531 0.766- 100 0.97
116 0.505 0.605 0.804- 101 0.97
117 0.387 0.643 0.715- 94 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.304291170 0.089658300 0.609502800
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343695600 0.347871050 0.536825520
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323786780 0.594187350 0.616519550
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342612480 0.841424970 0.538968010
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810684210 0.122995830 0.617350290
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835214670 0.353327100 0.536208960
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.809839900 0.656146100 0.652812600
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837566870 0.854431410 0.545603580
0.963407880 0.387820150 0.651070440
0.540489000 0.227334970 0.652034500
0.577457520 0.515037440 0.716094930
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302216500 0.188748380 0.553043580
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357276760 0.439209190 0.595899820
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195869560 0.407460790 0.513860210
0.263719420 0.072158670 0.356370560
0.151581300 0.071593880 0.637016950
0.010392970 0.146599630 0.336202620
0.896282350 0.230901520 0.658370990
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378802500 0.689827760 0.563564700
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374005760 0.944772650 0.591617060
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183665350 0.863967700 0.519444350
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919247350 0.538535690 0.678498510
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783344890 0.200654600 0.556131420
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919813070 0.429061440 0.585977390
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703095230 0.436713560 0.514476670
0.755190000 0.099409530 0.359906590
0.664464800 0.107846870 0.652334950
0.504645980 0.187864810 0.338000330
0.394944670 0.150079570 0.662623740
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829972700 0.716725330 0.586740320
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.884330710 0.979048420 0.593936490
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690354720 0.907148100 0.519287980
0.772605710 0.623934630 0.359856240
0.659621190 0.588910450 0.661380880
0.516571310 0.683355240 0.334295690
0.411545780 0.603298530 0.676218410
0.544353560 0.355846270 0.694721530
0.540740970 0.272029390 0.583926050
0.829948670 0.779860330 0.698924110
0.120695320 0.366764670 0.672913230
0.167063400 0.647796050 0.627634090
0.692638790 0.483594030 0.767507320
0.474688810 0.596978530 0.764631730
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
0.612887960 0.227958680 0.561062780
0.080991860 0.014978230 0.618999580
0.768745820 0.857635270 0.695146690
0.148185080 0.269809410 0.674390880
0.114416510 0.614318480 0.660150260
0.780011230 0.530943370 0.766079400
0.504996230 0.604544020 0.804069080
0.387092460 0.642710100 0.714862320
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
0.30429117 0.08965830 0.60950280
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34369560 0.34787105 0.53682552
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32378678 0.59418735 0.61651955
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34261248 0.84142497 0.53896801
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81068421 0.12299583 0.61735029
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83521467 0.35332710 0.53620896
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80983990 0.65614610 0.65281260
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83756687 0.85443141 0.54560358
0.96340788 0.38782015 0.65107044
0.54048900 0.22733497 0.65203450
0.57745752 0.51503744 0.71609493
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30221650 0.18874838 0.55304358
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35727676 0.43920919 0.59589982
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19586956 0.40746079 0.51386021
0.26371942 0.07215867 0.35637056
0.15158130 0.07159388 0.63701695
0.01039297 0.14659963 0.33620262
0.89628235 0.23090152 0.65837099
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37880250 0.68982776 0.56356470
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37400576 0.94477265 0.59161706
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18366535 0.86396770 0.51944435
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91924735 0.53853569 0.67849851
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78334489 0.20065460 0.55613142
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91981307 0.42906144 0.58597739
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70309523 0.43671356 0.51447667
0.75519000 0.09940953 0.35990659
0.66446480 0.10784687 0.65233495
0.50464598 0.18786481 0.33800033
0.39494467 0.15007957 0.66262374
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82997270 0.71672533 0.58674032
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88433071 0.97904842 0.59393649
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69035472 0.90714810 0.51928798
0.77260571 0.62393463 0.35985624
0.65962119 0.58891045 0.66138088
0.51657131 0.68335524 0.33429569
0.41154578 0.60329853 0.67621841
0.54435356 0.35584627 0.69472153
0.54074097 0.27202939 0.58392605
0.82994867 0.77986033 0.69892411
0.12069532 0.36676467 0.67291323
0.16706340 0.64779605 0.62763409
0.69263879 0.48359403 0.76750732
0.47468881 0.59697853 0.76463173
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
0.61288796 0.22795868 0.56106278
0.08099186 0.01497823 0.61899958
0.76874582 0.85763527 0.69514669
0.14818508 0.26980941 0.67439088
0.11441651 0.61431848 0.66015026
0.78001123 0.53094337 0.76607940
0.50499623 0.60454402 0.80406908
0.38709246 0.64271010 0.71486232
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96511053 0.87365917 14.27923656
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34907991 3.38976683 12.57657650
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15508200 5.78995168 14.44362273
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33852564 8.19911416 12.62677007
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89956636 1.19851073 14.46308504
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13859901 3.44293233 12.56213193
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.89133913 6.39369757 15.29388469
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16151960 8.32585308 12.78222608
9.38775467 3.77904364 15.25306993
5.26669777 2.21522469 15.27565561
5.62693086 5.01868963 16.77644287
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94489429 1.83922461 12.95652802
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48141908 4.27979489 13.96055030
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90861567 3.97042833 12.03855256
2.56976642 0.70313717 8.34893544
1.47705669 0.69763368 14.92382926
0.10127243 1.42851371 7.87644740
8.73366203 2.24997830 15.42410488
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.69117278 6.72190244 13.20301345
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64443181 9.20616703 13.86021516
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78969394 8.41877774 12.16937601
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95744034 5.24766409 15.89564597
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63316328 1.95524263 13.02886895
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96295289 4.18091197 13.72809078
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85118491 4.25547668 12.05299479
7.35881302 0.96867827 8.43177642
6.47475764 1.05089441 15.28269446
4.91743192 1.83061483 7.91856357
3.84846725 1.46242336 15.52373694
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08751958 6.98400097 13.74596446
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.61720142 9.54016110 13.91455403
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72703731 8.83954137 12.16571262
7.52851727 6.07981869 8.43059684
6.42755995 5.73853188 15.49461961
5.03363615 6.65883213 7.83177245
4.01023377 5.87873393 15.84222852
5.30435528 3.46747993 16.27571369
5.26915305 2.65074143 13.68003264
8.08728542 7.59920861 16.37417039
1.17609382 3.57387231 15.76479582
1.62791923 6.31233201 14.70401062
6.74929401 4.71229498 17.98091589
4.62551967 5.81714983 17.91354749
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
5.97217641 2.22130232 13.14439927
0.78921060 0.14595267 14.50172408
7.49090527 8.35707251 16.28567421
1.44396284 2.62910923 15.79941373
1.11491109 5.98611585 15.46578904
7.60067903 5.17368210 17.94746304
4.92084486 5.89087038 18.83747310
3.77195280 6.26277288 16.74756568
--------------------------------------------------------------------------------------------------------
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 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. 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) : 0.4240752E+04 (-0.2386278E+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 = 46060.19301139
-Hartree energ DENC = -76166.04519959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38420509
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00585281
eigenvalues EBANDS = -1926.83367906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.75240143 eV
energy without entropy = 4240.75825424 energy(sigma->0) = 4240.75435237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4668715E+04 (-0.4572643E+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 = 46060.19301139
-Hartree energ DENC = -76166.04519959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38420509
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02014531
eigenvalues EBANDS = -6595.57485899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.96278038 eV
energy without entropy = -427.98292569 energy(sigma->0) = -427.96949548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5143966E+03 (-0.5121468E+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 = 46060.19301139
-Hartree energ DENC = -76166.04519959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38420509
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01468779
eigenvalues EBANDS = -7109.96596078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.35933969 eV
energy without entropy = -942.37402748 energy(sigma->0) = -942.36423562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1227313E+02 (-0.1222709E+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 = 46060.19301139
-Hartree energ DENC = -76166.04519959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38420509
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01469134
eigenvalues EBANDS = -7122.23909484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.63247020 eV
energy without entropy = -954.64716154 energy(sigma->0) = -954.63736732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4029488E+00 (-0.4024060E+00)
number of electron 560.0000169 magnetization
augmentation part 51.9168259 magnetization
Broyden mixing:
rms(total) = 0.81155E+01 rms(broyden)= 0.81099E+01
rms(prec ) = 0.84276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -76166.04519959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38420509
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01458744
eigenvalues EBANDS = -7122.64193978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03541904 eV
energy without entropy = -955.05000648 energy(sigma->0) = -955.04028152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081255E+03 (-0.4702673E+02)
number of electron 560.0000150 magnetization
augmentation part 42.2882441 magnetization
Broyden mixing:
rms(total) = 0.37514E+01 rms(broyden)= 0.37491E+01
rms(prec ) = 0.37845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -77483.07900475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.17959606
PAW double counting = 45851.43364518 -45454.82367262
entropy T*S EENTRO = 0.01161262
eigenvalues EBANDS = -5757.54232467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90996579 eV
energy without entropy = -846.92157841 energy(sigma->0) = -846.91383667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4706071E+00 (-0.1469271E+01)
number of electron 560.0000151 magnetization
augmentation part 41.5920375 magnetization
Broyden mixing:
rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01
rms(prec ) = 0.14857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -77701.22813794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.34487600
PAW double counting = 65424.82671643 -65027.93373779
entropy T*S EENTRO = 0.01159956
eigenvalues EBANDS = -5550.37085731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43935865 eV
energy without entropy = -846.45095821 energy(sigma->0) = -846.44322517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3621115E+00 (-0.9782360E-01)
number of electron 560.0000151 magnetization
augmentation part 41.8116292 magnetization
Broyden mixing:
rms(total) = 0.59612E+00 rms(broyden)= 0.59611E+00
rms(prec ) = 0.61425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0850 1.0850 2.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -77806.57487115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.23400643
PAW double counting = 75328.72722712 -74931.88299852
entropy T*S EENTRO = 0.01160661
eigenvalues EBANDS = -5448.50240003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07724715 eV
energy without entropy = -846.08885376 energy(sigma->0) = -846.08111602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7644398E-01 (-0.4319389E-01)
number of electron 560.0000151 magnetization
augmentation part 41.7336236 magnetization
Broyden mixing:
rms(total) = 0.87054E-01 rms(broyden)= 0.87010E-01
rms(prec ) = 0.10022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
2.5174 1.0374 1.0374 1.4195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -77943.48644283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18805616
PAW double counting = 83200.97734033 -82804.71649165
entropy T*S EENTRO = 0.01161025
eigenvalues EBANDS = -5316.88505781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00080317 eV
energy without entropy = -846.01241341 energy(sigma->0) = -846.00467325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5548263E-02 (-0.7200815E-02)
number of electron 560.0000151 magnetization
augmentation part 41.6912270 magnetization
Broyden mixing:
rms(total) = 0.57796E-01 rms(broyden)= 0.57766E-01
rms(prec ) = 0.68893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
2.5573 1.6737 1.0247 1.0247 0.6810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -77972.13844974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74938172
PAW double counting = 82737.30425474 -82341.00028680
entropy T*S EENTRO = 0.01160994
eigenvalues EBANDS = -5288.83194715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99525490 eV
energy without entropy = -846.00686485 energy(sigma->0) = -845.99912488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6576160E-02 (-0.6712015E-03)
number of electron 560.0000151 magnetization
augmentation part 41.7048156 magnetization
Broyden mixing:
rms(total) = 0.32457E-01 rms(broyden)= 0.32453E-01
rms(prec ) = 0.44571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
2.4836 2.2939 1.0326 1.0326 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -77986.96309998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87544275
PAW double counting = 82536.65170755 -82140.26062396
entropy T*S EENTRO = 0.01162141
eigenvalues EBANDS = -5274.21390891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98867874 eV
energy without entropy = -846.00030015 energy(sigma->0) = -845.99255255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6503207E-02 (-0.8226845E-03)
number of electron 560.0000151 magnetization
augmentation part 41.7053594 magnetization
Broyden mixing:
rms(total) = 0.12874E-01 rms(broyden)= 0.12860E-01
rms(prec ) = 0.24291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.9454 2.5086 1.1537 1.1537 0.9157 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78010.78135272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03616095
PAW double counting = 82203.97356487 -81807.50858773
entropy T*S EENTRO = 0.01166864
eigenvalues EBANDS = -5250.62381192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98217554 eV
energy without entropy = -845.99384417 energy(sigma->0) = -845.98606508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4783341E-03 (-0.5537762E-03)
number of electron 560.0000151 magnetization
augmentation part 41.7111463 magnetization
Broyden mixing:
rms(total) = 0.15189E-01 rms(broyden)= 0.15182E-01
rms(prec ) = 0.20397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
3.1849 2.5363 1.1682 1.1682 1.1505 1.1505 0.8777 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78028.75706344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12464682
PAW double counting = 82122.30750453 -81725.79177390
entropy T*S EENTRO = 0.01173824
eigenvalues EBANDS = -5232.78693183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98169720 eV
energy without entropy = -845.99343544 energy(sigma->0) = -845.98560995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3001786E-02 (-0.3632033E-03)
number of electron 560.0000151 magnetization
augmentation part 41.7088665 magnetization
Broyden mixing:
rms(total) = 0.10791E-01 rms(broyden)= 0.10781E-01
rms(prec ) = 0.14204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
3.6207 2.4256 2.4256 1.1425 1.1425 0.9716 0.9716 1.0071 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78039.89602939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16523038
PAW double counting = 82165.83842195 -81769.32291182
entropy T*S EENTRO = 0.01177182
eigenvalues EBANDS = -5221.69136432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98469899 eV
energy without entropy = -845.99647081 energy(sigma->0) = -845.98862293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5423044E-02 (-0.1574004E-03)
number of electron 560.0000151 magnetization
augmentation part 41.7076035 magnetization
Broyden mixing:
rms(total) = 0.44484E-02 rms(broyden)= 0.44416E-02
rms(prec ) = 0.61500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
5.2213 2.7930 2.4725 1.0863 1.0863 1.1082 1.1082 0.9248 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78052.40063134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20056882
PAW double counting = 82287.53955047 -81891.03124839
entropy T*S EENTRO = 0.01185993
eigenvalues EBANDS = -5209.22040391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99012203 eV
energy without entropy = -846.00198196 energy(sigma->0) = -845.99407534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2465547E-02 (-0.6294759E-04)
number of electron 560.0000151 magnetization
augmentation part 41.7050794 magnetization
Broyden mixing:
rms(total) = 0.40630E-02 rms(broyden)= 0.40610E-02
rms(prec ) = 0.47118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
5.5556 2.7759 2.4747 1.0990 1.0990 0.9052 0.9052 1.0223 1.0223 0.9795
0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78057.58224686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.21208137
PAW double counting = 82288.70723246 -81892.20442598
entropy T*S EENTRO = 0.01189411
eigenvalues EBANDS = -5204.04730507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99258758 eV
energy without entropy = -846.00448169 energy(sigma->0) = -845.99655228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1023056E-02 (-0.1821560E-04)
number of electron 560.0000151 magnetization
augmentation part 41.7058632 magnetization
Broyden mixing:
rms(total) = 0.25017E-02 rms(broyden)= 0.25006E-02
rms(prec ) = 0.30494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
5.8639 2.7571 2.4608 1.4485 1.4485 1.0865 1.0865 0.9549 0.9549 0.9411
0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78058.31295679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20539386
PAW double counting = 82276.29047529 -81879.78635858
entropy T*S EENTRO = 0.01189260
eigenvalues EBANDS = -5203.31223941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99361064 eV
energy without entropy = -846.00550324 energy(sigma->0) = -845.99757484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1036856E-02 (-0.3883673E-05)
number of electron 560.0000151 magnetization
augmentation part 41.7059772 magnetization
Broyden mixing:
rms(total) = 0.10938E-02 rms(broyden)= 0.10933E-02
rms(prec ) = 0.15756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
7.2426 3.2256 2.5162 2.4016 0.9642 0.9642 1.1806 1.1806 1.0447 1.0447
0.9634 0.9634 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78058.91761545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20178862
PAW double counting = 82265.56330299 -81869.06084155
entropy T*S EENTRO = 0.01189445
eigenvalues EBANDS = -5202.70335893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99464749 eV
energy without entropy = -846.00654194 energy(sigma->0) = -845.99861231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.7694888E-03 (-0.3913832E-05)
number of electron 560.0000151 magnetization
augmentation part 41.7061126 magnetization
Broyden mixing:
rms(total) = 0.89684E-03 rms(broyden)= 0.89642E-03
rms(prec ) = 0.10469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
7.3414 3.2430 2.5064 2.4104 1.3277 1.3277 0.9895 0.9895 1.0623 1.0623
1.0973 0.9704 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78059.55814604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19776252
PAW double counting = 82260.41815123 -81863.91716442
entropy T*S EENTRO = 0.01189930
eigenvalues EBANDS = -5202.05810196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99541698 eV
energy without entropy = -846.00731628 energy(sigma->0) = -845.99938341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1206300E-03 (-0.2904339E-05)
number of electron 560.0000151 magnetization
augmentation part 41.7060303 magnetization
Broyden mixing:
rms(total) = 0.72841E-03 rms(broyden)= 0.72741E-03
rms(prec ) = 0.82477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8007
7.4724 3.3211 2.5761 2.4414 1.2073 1.2073 1.0163 1.0163 1.0694 1.0694
0.9851 0.9039 0.9039 0.9104 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78059.57034617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19918270
PAW double counting = 82260.65807752 -81864.15646164
entropy T*S EENTRO = 0.01190298
eigenvalues EBANDS = -5202.04807538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99553761 eV
energy without entropy = -846.00744059 energy(sigma->0) = -845.99950527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4713700E-04 (-0.3487515E-06)
number of electron 560.0000151 magnetization
augmentation part 41.7061347 magnetization
Broyden mixing:
rms(total) = 0.46831E-03 rms(broyden)= 0.46823E-03
rms(prec ) = 0.55062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
7.6462 3.5957 2.6591 2.4205 1.5840 1.5840 1.1264 1.1264 0.9867 0.9867
1.0766 1.0766 1.0796 0.9244 0.9244 0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78059.56537700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19849504
PAW double counting = 82259.81750549 -81863.31550079
entropy T*S EENTRO = 0.01190236
eigenvalues EBANDS = -5202.05279223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99558475 eV
energy without entropy = -846.00748711 energy(sigma->0) = -845.99955220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6949568E-04 (-0.5454348E-06)
number of electron 560.0000151 magnetization
augmentation part 41.7061170 magnetization
Broyden mixing:
rms(total) = 0.24507E-03 rms(broyden)= 0.24471E-03
rms(prec ) = 0.28877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
8.1387 4.4361 2.8747 2.4848 1.7115 1.0167 1.0167 0.9900 0.9900 1.3308
1.3308 1.2028 1.0080 1.0080 0.9081 0.8764 0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78059.57035869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19935421
PAW double counting = 82260.47423733 -81863.97158696
entropy T*S EENTRO = 0.01190306
eigenvalues EBANDS = -5202.04938558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99565424 eV
energy without entropy = -846.00755731 energy(sigma->0) = -845.99962193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1687857E-04 (-0.3081138E-06)
number of electron 560.0000151 magnetization
augmentation part 41.7060802 magnetization
Broyden mixing:
rms(total) = 0.27382E-03 rms(broyden)= 0.27368E-03
rms(prec ) = 0.29572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8560
8.1953 4.5072 2.8611 2.4972 1.6899 1.0859 1.0859 1.3847 1.3847 0.9859
0.9859 1.0645 1.0645 1.1206 0.9588 0.8743 0.8743 0.7875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78059.57925363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19986831
PAW double counting = 82260.37445672 -81863.87155739
entropy T*S EENTRO = 0.01190357
eigenvalues EBANDS = -5202.04127108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99567112 eV
energy without entropy = -846.00757470 energy(sigma->0) = -845.99963898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2041255E-05 (-0.1273595E-06)
number of electron 560.0000151 magnetization
augmentation part 41.7060802 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.19301139
-Hartree energ DENC = -78059.58224982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19987275
PAW double counting = 82260.65017627 -81864.14732493
entropy T*S EENTRO = 0.01190331
eigenvalues EBANDS = -5202.03823313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99567316 eV
energy without entropy = -846.00757648 energy(sigma->0) = -845.99964093
--------------------------------------------------------------------------------------------------------
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 -90.1670 2 -90.2205 3 -89.9472 4 -89.9898 5 -89.8920
6 -90.1998 7 -90.1760 8 -90.0550 9 -90.1653 10 -89.9278
11 -89.9691 12 -90.2299 13 -90.1894 14 -90.0591 15 -90.3141
16 -90.1978 17 -90.9436 18 -90.0034 19 -90.2073 20 -90.1688
21 -90.1985 22 -90.1056 23 -90.0954 24 -90.3279 25 -89.9877
26 -90.3917 27 -90.1668 28 -91.0576 29 -90.5597 30 -90.3020
31 -90.2428 32 -75.5077 33 -76.1372 34 -76.1005 35 -75.7867
36 -76.5214 37 -75.9553 38 -76.0949 39 -75.5946 40 -76.0694
41 -76.0813 42 -76.0758 43 -75.4892 44 -76.0837 45 -76.0398
46 -76.0879 47 -76.4435 48 -75.5328 49 -75.8322 50 -76.0546
51 -75.8640 52 -76.5049 53 -76.0488 54 -76.1101 55 -75.9816
56 -76.0606 57 -76.1499 58 -76.0595 59 -76.1650 60 -76.0132
61 -75.9764 62 -76.3235 63 -75.5379 64 -76.3359 65 -76.0840
66 -76.6410 67 -76.5674 68 -76.2610 69 -76.0610 70 -76.3154
71 -76.0784 72 -76.1339 73 -76.0602 74 -76.3021 75 -76.1535
76 -76.4351 77 -76.1832 78 -75.9955 79 -75.5621 80 -75.9462
81 -76.0454 82 -76.3328 83 -76.5646 84 -76.0763 85 -76.1036
86 -76.6800 87 -76.0600 88 -76.3019 89 -76.0466 90 -76.2182
91 -76.0667 92 -75.7533 93 -76.0869 94 -76.5152 95 -76.0063
96 -76.1536 97 -76.0174 98 -76.1335 99 -75.8507 100 -75.1494
101 -76.0640 102 -38.9957 103 -40.7474 104 -39.0345 105 -40.7237
106 -39.0073 107 -40.7823 108 -39.0400 109 -40.7830 110 -40.1488
111 -40.0592 112 -40.3842 113 -39.9703 114 -39.9699 115 -39.5953
116 -40.1514 117 -39.7907
E-fermi : -1.7199 XC(G=0): -6.1270 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6995 2.00000
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259 -2.9860 2.00000
260 -2.9572 2.00000
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262 -2.9250 2.00000
263 -2.9019 2.00000
264 -2.8805 2.00000
265 -2.8145 2.00000
266 -2.7726 2.00000
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270 -2.6876 2.00000
271 -2.6841 2.00000
272 -2.6450 2.00000
273 -2.6202 2.00000
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275 -2.5425 2.00000
276 -2.5214 2.00000
277 -2.4671 2.00000
278 -2.4602 2.00000
279 -2.2550 2.00102
280 -1.8901 2.00385
281 2.7185 -0.00000
282 3.0731 -0.00000
283 3.6735 0.00000
284 4.0796 0.00000
285 4.3391 0.00000
286 4.3640 0.00000
287 4.5132 0.00000
288 4.6635 0.00000
289 4.6891 0.00000
290 4.9026 0.00000
291 5.0093 0.00000
292 5.0630 0.00000
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294 5.2485 0.00000
295 5.2686 0.00000
296 5.3695 0.00000
297 5.4043 0.00000
298 5.4180 0.00000
299 5.5538 0.00000
300 5.5666 0.00000
301 5.6740 0.00000
302 5.7087 0.00000
303 5.8193 0.00000
304 5.8766 0.00000
305 5.9106 0.00000
306 5.9750 0.00000
307 6.0483 0.00000
308 6.0986 0.00000
309 6.1500 0.00000
310 6.2006 0.00000
311 6.2223 0.00000
312 6.2602 0.00000
313 6.3617 0.00000
314 6.3706 0.00000
315 6.4009 0.00000
316 6.4517 0.00000
317 6.4643 0.00000
318 6.5137 0.00000
319 6.5443 0.00000
320 6.5817 0.00000
321 6.6016 0.00000
322 6.6198 0.00000
323 6.6494 0.00000
324 6.6816 0.00000
325 6.7002 0.00000
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327 6.7667 0.00000
328 6.8045 0.00000
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330 6.8560 0.00000
331 6.9055 0.00000
332 6.9183 0.00000
333 6.9641 0.00000
334 6.9868 0.00000
335 7.0140 0.00000
336 7.0375 0.00000
337 7.0932 0.00000
338 7.1121 0.00000
339 7.1519 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7287 2.00000
3 -21.6641 2.00000
4 -21.6073 2.00000
5 -21.5530 2.00000
6 -21.5061 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.193 26.783 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.783 37.379 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.007 0.075 -0.081 -0.005 -0.033
-7.078 3.881 -0.117 -0.003 -0.042 0.047 0.002 0.019
0.199 -0.117 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.007 -0.003 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 -0.018
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 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 57504.14640 57371.52671-68815.66859 -28.04261 341.90853 -107.77232
Hartree 67580.89419 67168.67724-56689.98537 20.28118 339.21606 -14.03560
E(xc) -2611.16389 -2609.63939 -2610.69134 0.72901 -0.16753 -0.25797
Local ************************117618.09769 30.03879 -686.64353 78.90234
n-local -804.67016 -796.74186 -781.76027 -9.95714 -1.10174 -4.09814
augment 337.12999 332.03067 329.11352 -0.20012 0.49011 3.09513
Kinetic 10555.33871 10473.03547 10425.09181 -4.67175 6.67224 46.39348
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8974990 -25.6575471 -42.2053593 8.1773577 0.3741272 2.2269093
in kB -11.4500407 -18.4796337 -30.3980571 5.8896735 0.2694620 1.6039128
external PRESSURE = -20.1092438 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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-.107E+03 0.808E+02 -.915E+03 0.923E+02 -.105E+03 0.939E+03 0.150E+02 0.245E+02 -.232E+02 0.420E-03 -.562E-03 0.392E-03
0.148E+03 -.129E+03 -.884E+03 -.172E+03 0.137E+03 0.869E+03 0.236E+02 -.743E+01 0.154E+02 -.314E-04 -.697E-03 0.643E-04
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.676E-04 0.148E-03 0.498E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.136E-03 -.185E-03 0.165E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.813E-04 0.186E-03 0.131E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.136E-03 0.523E-04 0.176E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.770E-04 0.145E-03 0.101E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.202E-05 -.168E-03 0.160E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.703E-04 0.151E-03 0.195E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.117E-04 0.401E-04 0.196E-03
-.320E+02 0.413E+02 -.280E+02 0.375E+02 -.447E+02 0.236E+02 -.553E+01 0.333E+01 0.447E+01 0.346E-04 -.101E-04 0.634E-04
0.466E+02 0.541E+02 -.956E+02 -.524E+02 -.586E+02 0.922E+02 0.584E+01 0.459E+01 0.332E+01 -.762E-04 0.631E-04 0.145E-04
0.472E+02 -.785E+02 -.145E+03 -.523E+02 0.853E+02 0.145E+03 0.506E+01 -.666E+01 0.531E+00 -.144E-04 0.436E-04 0.122E-04
-.241E+02 0.752E+02 -.161E+03 0.264E+02 -.827E+02 0.161E+03 -.237E+01 0.768E+01 -.393E+00 -.861E-04 0.391E-05 0.157E-03
0.319E+02 -.356E+01 -.196E+03 -.364E+02 0.948E+00 0.203E+03 0.451E+01 0.260E+01 -.636E+01 -.861E-04 -.790E-04 0.153E-03
-.882E+02 -.371E+02 -.148E+03 0.956E+02 0.409E+02 0.147E+03 -.739E+01 -.386E+01 0.878E-01 0.155E-03 -.620E-04 0.128E-04
-.745E+01 -.232E+02 -.196E+03 0.101E+02 0.237E+02 0.204E+03 -.239E+01 -.695E+00 -.794E+01 0.305E-04 -.117E-03 -.644E-04
0.541E+02 -.635E+02 -.189E+03 -.560E+02 0.662E+02 0.194E+03 0.159E+01 -.263E+01 -.614E+01 0.188E-04 -.110E-03 -.600E-04
-----------------------------------------------------------------------------------------------
-.102E+03 -.746E+02 0.543E+02 0.512E-12 -.298E-12 0.239E-11 0.102E+03 0.746E+02 -.543E+02 0.229E-02 -.490E-02 0.400E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.007640 0.090512 0.178512
3.60745 1.20693 7.19747 -0.075481 -0.055656 0.028699
2.96511 0.87366 14.27924 -0.119051 -0.034880 -0.058552
0.94443 3.87244 3.50819 -0.012601 -0.034836 0.077353
0.87618 3.72096 10.83849 0.044052 0.473993 -0.288393
3.39064 3.61268 5.35788 -0.004856 0.015597 0.021663
3.34908 3.38977 12.57658 -0.147606 0.269662 0.389374
1.22142 6.14950 8.95038 -0.108567 -0.192670 0.316827
3.66488 6.08197 7.18600 -0.025135 0.003962 0.146200
3.15508 5.78995 14.44362 -0.185664 -0.081935 -0.635793
1.07195 8.73013 3.43572 0.002271 -0.001561 0.074661
0.82611 8.53496 10.86184 0.229391 -0.174932 -0.022468
3.47007 8.49364 5.35472 -0.006608 -0.041923 0.018990
3.33853 8.19911 12.62677 0.008996 -0.331911 0.235604
6.05402 1.68671 9.06180 0.034509 -0.037053 -0.117293
8.43817 0.96283 7.22206 0.079267 -0.015638 -0.001648
7.89957 1.19851 14.46309 0.059968 0.065092 -0.012420
5.77992 3.59475 3.48153 0.052069 -0.015206 0.089328
5.81259 4.13731 10.80144 -0.163085 0.825798 -0.095553
8.21829 3.38571 5.37797 0.024952 0.038561 0.020904
8.13860 3.44293 12.56213 -0.036965 0.021375 -0.012121
6.12592 6.61369 9.02469 -0.054230 -0.059871 0.200601
8.50051 5.89070 7.14882 0.068846 0.035557 0.125342
7.89134 6.39370 15.29388 0.114586 0.076664 -0.071558
5.85112 8.47203 3.45956 0.038479 0.000933 0.104814
5.71534 9.01134 10.85393 0.464619 -0.681573 0.713155
8.31669 8.28469 5.30648 0.000030 0.004298 -0.003680
8.16152 8.32585 12.78223 -0.037977 0.173950 -0.142275
9.38775 3.77904 15.25307 0.071140 -0.150801 -0.120826
5.26670 2.21522 15.27566 -0.223348 -0.103031 -0.196657
5.62693 5.01869 16.77644 0.207902 -0.068007 0.059586
0.66226 0.16681 2.42295 -0.010138 -0.009005 -0.020032
0.75887 0.29854 10.27441 -0.102337 0.019434 -0.100918
2.90234 2.36454 6.28998 0.001548 0.032391 -0.014167
2.94489 1.83922 12.95653 -0.010550 -0.160189 -0.079617
1.46938 2.63659 2.52250 0.011167 0.026460 -0.027187
1.48663 2.71351 9.72389 -0.020516 -0.184161 -0.133020
4.03951 4.78911 6.27773 0.020511 -0.099944 -0.057621
3.48142 4.27979 13.96055 -0.159567 0.041510 -0.298029
4.49760 3.02877 4.31449 0.048359 -0.020302 -0.039793
4.33448 3.67200 11.26242 -0.339696 -0.647054 1.140544
2.13493 4.26225 4.55615 -0.060861 0.022570 -0.030195
1.90862 3.97043 12.03855 -0.060683 -0.032546 -0.121575
2.56977 0.70314 8.34894 0.051385 -0.004956 -0.066607
1.47706 0.69763 14.92383 -0.033082 0.052297 0.104148
0.10127 1.42851 7.87645 -0.056181 0.019998 -0.076895
8.73366 2.24998 15.42410 0.011187 0.018269 0.036923
0.45962 5.08884 2.57202 -0.005630 0.002527 -0.013115
0.65559 5.15467 10.10537 -0.256512 0.171342 -0.475470
2.96912 7.25033 6.28584 -0.015773 0.073934 -0.059374
3.69117 6.72190 13.20301 -0.169334 0.014600 0.071835
1.58035 7.44972 2.50044 0.009001 -0.017909 -0.024118
1.36834 7.60243 9.65692 -0.030684 0.094668 -0.040429
4.07443 9.68731 6.28742 0.020418 -0.054123 -0.027562
3.64443 9.20617 13.86022 0.064340 0.053503 -0.005808
4.60886 7.90561 4.34981 0.037419 0.003480 -0.025152
4.25067 8.49844 11.33230 0.361196 0.158495 -0.398560
2.24022 9.12930 4.50392 -0.045949 0.025038 -0.026001
1.78969 8.41878 12.16938 0.031972 0.029855 0.063296
2.66471 5.64461 8.39878 0.080592 0.021363 -0.116525
0.24468 6.27738 7.66230 -0.035842 0.057653 -0.123383
8.95744 5.24766 15.89565 0.115439 -0.088762 0.195115
5.40179 9.64412 2.45033 0.004581 -0.010831 -0.029679
5.57307 0.80063 10.34514 0.080432 -0.041644 0.208774
7.93010 1.91788 6.01076 -0.029958 0.047282 -0.010213
7.63316 1.95524 13.02887 -0.075939 0.009290 0.016737
6.30340 2.32626 2.53849 -0.014626 0.011423 -0.023426
6.38445 3.18246 9.61212 0.070271 -0.083731 0.135714
8.53081 4.35370 6.64493 -0.012542 -0.114031 -0.085741
8.96295 4.18091 13.72809 0.006525 -0.026470 -0.005436
9.46665 3.22759 4.35691 0.078744 -0.024363 -0.051044
9.18737 3.20005 11.41404 1.192466 -0.318090 -1.838568
6.94432 3.96806 4.55966 -0.070524 0.017009 -0.037546
6.85118 4.25548 12.05299 -0.030304 -0.004432 -0.038777
7.35881 0.96868 8.43178 -0.070104 0.020005 0.029394
6.47476 1.05089 15.28269 0.255535 -0.032819 0.118609
4.91743 1.83061 7.91856 0.042888 0.007118 0.033461
3.84847 1.46242 15.52374 -0.244788 -0.028887 0.111462
5.36508 4.78358 2.47861 -0.009099 0.013002 -0.050682
5.69316 5.66081 10.26478 -0.191893 0.074381 -0.373409
8.01512 6.79763 5.89224 -0.034060 0.061843 -0.047480
8.08752 6.98400 13.74596 -0.076870 0.070678 -0.093678
6.34351 7.18914 2.52059 0.008646 0.003586 -0.027142
6.28342 8.11344 9.62901 -0.017576 0.095066 -0.108652
8.63301 9.22321 6.59846 0.006966 -0.051208 -0.032552
8.61720 9.54016 13.91455 -0.221771 -0.027224 0.139240
9.56397 8.15141 4.28599 0.087474 -0.022080 -0.038599
9.09184 8.09275 11.38789 -0.872003 0.263844 1.968535
7.04670 8.88143 4.49138 -0.086406 0.045502 -0.055335
6.72704 8.83954 12.16571 -0.039471 -0.040084 -0.022291
7.52852 6.07982 8.43060 -0.002984 -0.015253 -0.057697
6.42756 5.73853 15.49462 -0.098528 -0.096359 0.036855
5.03364 6.65883 7.83177 -0.024072 0.016509 -0.096676
4.01023 5.87873 15.84223 -0.197309 0.021448 -0.223141
5.30436 3.46748 16.27571 0.122916 0.087153 0.283052
5.26915 2.65074 13.68003 0.008899 0.218943 -0.137793
8.08729 7.59921 16.37417 0.308300 0.309118 0.301334
1.17609 3.57387 15.76480 -0.123816 0.038460 0.012332
1.62792 6.31233 14.70401 0.141965 0.042818 0.026237
6.74929 4.71229 17.98092 0.647911 -0.159655 -0.059017
4.62552 5.81715 17.91355 -0.302865 0.072771 0.583262
0.96997 1.11061 2.51920 0.001705 -0.016840 -0.003474
1.91101 2.92067 1.70578 0.006041 -0.016000 0.011284
0.89969 5.98315 2.57297 0.006304 0.001622 0.002758
2.01151 7.69841 1.66639 -0.002043 -0.010519 0.028828
5.73694 0.83651 2.53741 0.005082 -0.011971 -0.018634
6.67964 2.59178 1.68331 0.003659 -0.011067 0.012675
5.73957 5.70577 2.54378 0.014284 0.012227 0.001903
6.73312 7.44186 1.66745 0.009420 -0.017260 0.022280
5.97218 2.22130 13.14440 -0.005836 -0.016378 0.051343
0.78921 0.14595 14.50172 0.048552 0.023767 -0.012121
7.49091 8.35707 16.28567 -0.059332 0.143743 0.042600
1.44396 2.62911 15.79941 -0.051484 0.110285 -0.025338
1.11491 5.98612 15.46579 0.047989 -0.015585 0.015688
7.60068 5.17368 17.94746 0.098041 -0.064141 -0.079106
4.92084 5.89087 18.83747 0.264786 -0.229113 -0.288994
3.77195 6.26277 16.74757 -0.347639 0.032231 -0.455205
-----------------------------------------------------------------------------------
total drift: 0.058477 0.044347 0.008793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9956731630 eV
energy without entropy= -846.0075764778 energy(sigma->0) = -845.99964093
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.506 2.126
4 0.627 0.982 0.503 2.113
5 0.623 0.993 0.526 2.142
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.469 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.977 0.496 2.098
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.523 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.944 0.469 2.031
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.951 0.476 2.048
25 0.629 0.983 0.500 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.518 2.116
28 0.598 0.884 0.425 1.906
29 0.622 0.956 0.474 2.052
30 0.622 0.970 0.494 2.087
31 0.594 0.892 0.442 1.928
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 4.227
35 1.235 2.983 0.006 4.224
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.993 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.991 0.006 4.232
45 1.237 2.973 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.985 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.239 2.957 0.006 4.202
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.004 0.005 4.241
76 1.240 2.951 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.978 0.007 4.227
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 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.942 0.005 4.181
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.005 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.007 0.005 4.244
92 1.239 2.977 0.006 4.223
93 1.231 3.007 0.005 4.242
94 1.236 2.998 0.008 4.242
95 1.226 2.997 0.004 4.228
96 1.244 2.984 0.010 4.238
97 1.243 2.963 0.011 4.217
98 1.245 2.954 0.011 4.210
99 1.242 2.962 0.010 4.214
100 1.243 2.957 0.010 4.211
101 1.242 2.962 0.010 4.214
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 0.154
111 0.147 0.006 0.000 0.154
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.153 0.006 0.000 0.159
117 0.134 0.006 0.000 0.140
--------------------------------------------------
tot 108.06 239.29 16.07 363.41
total amount of memory used by VASP MPI-rank0 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. 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): 1051.359
User time (sec): 853.821
System time (sec): 197.538
Elapsed time (sec): 1051.685
Maximum memory used (kb): 947464.
Average memory used (kb): N/A
Minor page faults: 299228
Major page faults: 0
Voluntary context switches: 23009