./iterations/neb0_image06_iter54_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 14:17:51
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 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.65 41 1.66
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.592 0.615- 39 1.61 99 1.63 51 1.63 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.810 0.124 0.618- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.68 62 1.69
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 0.837 0.856 0.545- 90 1.64 82 1.66 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 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.74 94 2.07
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.354 0.438 0.594- 10 1.61 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.66
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.638- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.689 0.563- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 3 1.62 14 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 0.520- 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 0.920 0.538 0.679- 29 1.66 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.111 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.718 0.587- 28 1.66 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.880 0.978 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.600 0.675- 117 1.03 10 1.65 31 2.07
95 0.545 0.354 0.696- 30 1.60 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.63
99 0.168 0.650 0.628- 114 0.97 10 1.63
100 0.698 0.483 0.767- 115 0.97 31 1.69
101 0.469 0.591 0.765- 116 0.99 31 1.74
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.612 0.228 0.562- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.784 0.532 0.764- 100 0.97
116 0.512 0.604 0.803- 101 0.99
117 0.382 0.643 0.712- 94 1.03
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
0.302733500 0.089017730 0.609284560
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342585270 0.346918130 0.536265760
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321835190 0.592329640 0.614790960
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.343124740 0.841004250 0.539045670
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810225880 0.124255090 0.617648330
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834830360 0.353583070 0.536006000
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811643330 0.658903180 0.653715430
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836806480 0.856151710 0.545361910
0.962976290 0.387710390 0.650840920
0.538023010 0.227897610 0.651918810
0.577999180 0.513930850 0.716199280
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301912870 0.187465610 0.552421050
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.354386960 0.438492770 0.594305190
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195404930 0.407321020 0.513526270
0.263719420 0.072158670 0.356370560
0.150450940 0.072261640 0.637660930
0.010392970 0.146599630 0.336202620
0.896957190 0.230905560 0.658597750
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378053530 0.689451050 0.562956400
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.375022010 0.945031280 0.591572480
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183835150 0.863951440 0.519734910
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919657340 0.538000990 0.679301420
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782042690 0.201322050 0.556228040
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919942880 0.428825620 0.585750550
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703057120 0.437023850 0.514324930
0.755190000 0.099409530 0.359906590
0.665005370 0.110910210 0.653330210
0.504645980 0.187864810 0.338000330
0.391743910 0.150753040 0.662869790
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828550390 0.718136580 0.586671690
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.880291450 0.978496190 0.594863810
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689420120 0.906883450 0.519068770
0.772605710 0.623934630 0.359856240
0.661535850 0.590015350 0.662128490
0.516571310 0.683355240 0.334295690
0.411648010 0.599651960 0.674548520
0.545065290 0.354184120 0.695786030
0.540589830 0.275451470 0.583739920
0.834362710 0.784050680 0.699851910
0.119832560 0.367999850 0.672987430
0.168341630 0.649675400 0.628304210
0.697997850 0.482896680 0.766644010
0.469159260 0.590887710 0.765328460
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
0.612116920 0.227850960 0.561514650
0.081306170 0.015266440 0.618960720
0.769378150 0.859135600 0.695741970
0.147700490 0.271365350 0.674236690
0.116199570 0.613711070 0.660423040
0.783939490 0.532285440 0.764149800
0.511772510 0.604115740 0.803084120
0.382266240 0.643128050 0.712471320
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
0.30273350 0.08901773 0.60928456
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34258527 0.34691813 0.53626576
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32183519 0.59232964 0.61479096
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34312474 0.84100425 0.53904567
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81022588 0.12425509 0.61764833
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83483036 0.35358307 0.53600600
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81164333 0.65890318 0.65371543
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83680648 0.85615171 0.54536191
0.96297629 0.38771039 0.65084092
0.53802301 0.22789761 0.65191881
0.57799918 0.51393085 0.71619928
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30191287 0.18746561 0.55242105
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35438696 0.43849277 0.59430519
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19540493 0.40732102 0.51352627
0.26371942 0.07215867 0.35637056
0.15045094 0.07226164 0.63766093
0.01039297 0.14659963 0.33620262
0.89695719 0.23090556 0.65859775
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37805353 0.68945105 0.56295640
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37502201 0.94503128 0.59157248
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18383515 0.86395144 0.51973491
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91965734 0.53800099 0.67930142
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78204269 0.20132205 0.55622804
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91994288 0.42882562 0.58575055
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70305712 0.43702385 0.51432493
0.75519000 0.09940953 0.35990659
0.66500537 0.11091021 0.65333021
0.50464598 0.18786481 0.33800033
0.39174391 0.15075304 0.66286979
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82855039 0.71813658 0.58667169
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88029145 0.97849619 0.59486381
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68942012 0.90688345 0.51906877
0.77260571 0.62393463 0.35985624
0.66153585 0.59001535 0.66212849
0.51657131 0.68335524 0.33429569
0.41164801 0.59965196 0.67454852
0.54506529 0.35418412 0.69578603
0.54058983 0.27545147 0.58373992
0.83436271 0.78405068 0.69985191
0.11983256 0.36799985 0.67298743
0.16834163 0.64967540 0.62830421
0.69799785 0.48289668 0.76664401
0.46915926 0.59088771 0.76532846
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
0.61211692 0.22785096 0.56151465
0.08130617 0.01526644 0.61896072
0.76937815 0.85913560 0.69574197
0.14770049 0.27136535 0.67423669
0.11619957 0.61371107 0.66042304
0.78393949 0.53228544 0.76414980
0.51177251 0.60411574 0.80308412
0.38226624 0.64312805 0.71247132
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94993210 0.86741725 14.27412370
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33826050 3.38048127 12.56346262
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13606508 5.77184956 14.40312588
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34351727 8.19501453 12.62858946
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89510025 1.21078136 14.47006743
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13485417 3.44542658 12.55737705
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90891233 6.42056343 15.31503591
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15411012 8.34261623 12.77656431
9.38354912 3.77797411 15.24769280
5.24266838 2.22070724 15.27294527
5.63220897 5.00790666 16.77888755
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94193562 1.82672489 12.94194358
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.45325994 4.27281387 13.92319181
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90408817 3.96906636 12.03072913
2.56976642 0.70313717 8.34893544
1.46604210 0.70414054 14.93891622
0.10127243 1.42851371 7.87644740
8.74023789 2.25001767 15.42941734
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68387457 6.71823166 13.18876239
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65433447 9.20868720 13.85917076
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79134853 8.41861930 12.17618316
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96143541 5.24245381 15.91445629
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62047423 1.96174648 13.03113253
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96421780 4.17861407 13.72277645
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85081356 4.25850024 12.04943988
7.35881302 0.96867827 8.43177642
6.48002513 1.08074458 15.30601109
4.91743192 1.83061483 7.91856357
3.81727802 1.46898586 15.52950132
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07366014 6.99775264 13.74435662
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57784158 9.53477999 13.93627898
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71793026 8.83696254 12.16057704
7.52851727 6.07981869 8.43059684
6.44621701 5.74929838 15.51213438
5.03363615 6.65883213 7.83177245
4.01122994 5.84320059 15.80310687
5.31129061 3.45128340 16.30065246
5.26768029 2.68408727 13.67567205
8.13029724 7.64004072 16.39590659
1.16768681 3.58590830 15.76653415
1.64037471 6.33064499 14.71970997
6.80151441 4.70549978 17.96069054
4.57163796 5.75779893 17.92987026
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
5.96466315 2.22025267 13.15498554
0.79227334 0.14876108 14.50081368
7.49706689 8.37169221 16.29962024
1.43924084 2.64427081 15.79580142
1.13228579 5.98019705 15.47217965
7.63895725 5.18675966 17.90225699
4.98687510 5.88669709 18.81439778
3.72492457 6.26684552 16.69155009
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1349
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) : 0.4238728E+04 (-0.2386106E+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 = 46010.08042876
-Hartree energ DENC = -76119.36736268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18743193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01237889
eigenvalues EBANDS = -1925.22030811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.72772743 eV
energy without entropy = 4238.74010631 energy(sigma->0) = 4238.73185372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667017E+04 (-0.4569977E+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 = 46010.08042876
-Hartree energ DENC = -76119.36736268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18743193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02118081
eigenvalues EBANDS = -6592.27122932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.28963409 eV
energy without entropy = -428.31081490 energy(sigma->0) = -428.29669436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139988E+03 (-0.5117513E+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 = 46010.08042876
-Hartree energ DENC = -76119.36736268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18743193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01968384
eigenvalues EBANDS = -7106.26853782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.28843956 eV
energy without entropy = -942.30812340 energy(sigma->0) = -942.29500084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1227385E+02 (-0.1222776E+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 = 46010.08042876
-Hartree energ DENC = -76119.36736268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18743193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01988049
eigenvalues EBANDS = -7118.54258665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.56229174 eV
energy without entropy = -954.58217223 energy(sigma->0) = -954.56891857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3970029E+00 (-0.3964497E+00)
number of electron 560.0000229 magnetization
augmentation part 51.8882673 magnetization
Broyden mixing:
rms(total) = 0.81101E+01 rms(broyden)= 0.81045E+01
rms(prec ) = 0.84220E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -76119.36736268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18743193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01962341
eigenvalues EBANDS = -7118.93933244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.95929461 eV
energy without entropy = -954.97891802 energy(sigma->0) = -954.96583574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079264E+03 (-0.4698453E+02)
number of electron 560.0000199 magnetization
augmentation part 42.2536481 magnetization
Broyden mixing:
rms(total) = 0.37512E+01 rms(broyden)= 0.37489E+01
rms(prec ) = 0.37841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77432.40561380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.93682251
PAW double counting = 45831.01427391 -45434.35439228
entropy T*S EENTRO = 0.01170322
eigenvalues EBANDS = -5758.03331952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03292619 eV
energy without entropy = -847.04462942 energy(sigma->0) = -847.03682727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4607132E+00 (-0.1455675E+01)
number of electron 560.0000198 magnetization
augmentation part 41.5669501 magnetization
Broyden mixing:
rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01
rms(prec ) = 0.14855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77647.23286842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.03269709
PAW double counting = 65369.27454600 -64972.29593464
entropy T*S EENTRO = 0.01160552
eigenvalues EBANDS = -5554.15985830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57221299 eV
energy without entropy = -846.58381851 energy(sigma->0) = -846.57608150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3520167E+00 (-0.9660978E-01)
number of electron 560.0000199 magnetization
augmentation part 41.7833010 magnetization
Broyden mixing:
rms(total) = 0.59668E+00 rms(broyden)= 0.59666E+00
rms(prec ) = 0.61457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0845 1.0845 2.5033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77750.72219686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94572523
PAW double counting = 75270.26208397 -74873.32876110
entropy T*S EENTRO = 0.01160901
eigenvalues EBANDS = -5454.18625626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22019625 eV
energy without entropy = -846.23180527 energy(sigma->0) = -846.22406592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6868116E-01 (-0.4234530E-01)
number of electron 560.0000199 magnetization
augmentation part 41.7070277 magnetization
Broyden mixing:
rms(total) = 0.86380E-01 rms(broyden)= 0.86336E-01
rms(prec ) = 0.99030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
2.5176 1.0365 1.0365 1.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77884.90626837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88884811
PAW double counting = 83144.03230920 -82747.66639197
entropy T*S EENTRO = 0.01160595
eigenvalues EBANDS = -5325.30921777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15151509 eV
energy without entropy = -846.16312105 energy(sigma->0) = -846.15538375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3862614E-02 (-0.6820999E-02)
number of electron 560.0000199 magnetization
augmentation part 41.6650280 magnetization
Broyden mixing:
rms(total) = 0.57457E-01 rms(broyden)= 0.57427E-01
rms(prec ) = 0.68086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
2.5579 1.6811 1.0242 1.0242 0.6917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77912.25395081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44179959
PAW double counting = 82685.69812607 -82289.29147001
entropy T*S EENTRO = 0.01160418
eigenvalues EBANDS = -5298.55136125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14765248 eV
energy without entropy = -846.15925666 energy(sigma->0) = -846.15152054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5683678E-02 (-0.6841159E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6784040 magnetization
Broyden mixing:
rms(total) = 0.31833E-01 rms(broyden)= 0.31830E-01
rms(prec ) = 0.43421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
2.4905 2.2983 1.0336 1.0336 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77926.88195964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57274236
PAW double counting = 82475.55501812 -82079.06055337
entropy T*S EENTRO = 0.01160646
eigenvalues EBANDS = -5284.13642249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14196880 eV
energy without entropy = -846.15357526 energy(sigma->0) = -846.14583762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5311483E-02 (-0.7370637E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6785244 magnetization
Broyden mixing:
rms(total) = 0.12447E-01 rms(broyden)= 0.12434E-01
rms(prec ) = 0.23588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.9514 2.5133 1.1513 1.1513 0.9167 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77949.15262170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73049365
PAW double counting = 82148.58311990 -81752.01897406
entropy T*S EENTRO = 0.01161389
eigenvalues EBANDS = -5262.08788874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13665732 eV
energy without entropy = -846.14827121 energy(sigma->0) = -846.14052862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.9891472E-04 (-0.4923129E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6842114 magnetization
Broyden mixing:
rms(total) = 0.14743E-01 rms(broyden)= 0.14737E-01
rms(prec ) = 0.19814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
3.1610 2.5383 1.1658 1.1658 1.1520 1.1520 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77966.29671540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81576293
PAW double counting = 82063.06631540 -81666.45175928
entropy T*S EENTRO = 0.01162286
eigenvalues EBANDS = -5245.07938467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13655840 eV
energy without entropy = -846.14818126 energy(sigma->0) = -846.14043269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3194175E-02 (-0.3430611E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6820375 magnetization
Broyden mixing:
rms(total) = 0.10132E-01 rms(broyden)= 0.10122E-01
rms(prec ) = 0.13453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
3.6362 2.4353 2.4353 1.1405 1.1405 0.9917 0.9687 1.0042 1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77977.25281521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85558927
PAW double counting = 82115.06830363 -81718.45440809
entropy T*S EENTRO = 0.01162620
eigenvalues EBANDS = -5234.16564814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13975258 eV
energy without entropy = -846.15137878 energy(sigma->0) = -846.14362798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5144209E-02 (-0.1463031E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6809966 magnetization
Broyden mixing:
rms(total) = 0.41771E-02 rms(broyden)= 0.41705E-02
rms(prec ) = 0.58220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7537
5.1365 2.7837 2.4776 1.0845 1.0845 1.1064 1.1064 0.9146 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77989.09595584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88980630
PAW double counting = 82227.47288994 -81830.86572761
entropy T*S EENTRO = 0.01163735
eigenvalues EBANDS = -5222.35514668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14489679 eV
energy without entropy = -846.15653414 energy(sigma->0) = -846.14877591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2228141E-02 (-0.5658594E-04)
number of electron 560.0000199 magnetization
augmentation part 41.6786053 magnetization
Broyden mixing:
rms(total) = 0.38246E-02 rms(broyden)= 0.38227E-02
rms(prec ) = 0.44808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
5.4724 2.7599 2.4810 1.0953 1.0953 0.9208 0.9208 1.0343 1.0343 0.9826
0.9826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77993.79772726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90003981
PAW double counting = 82227.93291644 -81831.33107258
entropy T*S EENTRO = 0.01164097
eigenvalues EBANDS = -5217.66052207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14712493 eV
energy without entropy = -846.15876590 energy(sigma->0) = -846.15100525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1035503E-02 (-0.1613924E-04)
number of electron 560.0000199 magnetization
augmentation part 41.6793262 magnetization
Broyden mixing:
rms(total) = 0.23701E-02 rms(broyden)= 0.23690E-02
rms(prec ) = 0.29109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
5.9195 2.7540 2.4556 1.5293 1.5293 1.1092 1.1092 0.9774 0.9479 0.9479
0.9920 0.9920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77994.56562942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89387343
PAW double counting = 82215.05017109 -81818.44689041
entropy T*S EENTRO = 0.01164059
eigenvalues EBANDS = -5216.88892547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14816043 eV
energy without entropy = -846.15980102 energy(sigma->0) = -846.15204063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1088923E-02 (-0.4430893E-05)
number of electron 560.0000199 magnetization
augmentation part 41.6793594 magnetization
Broyden mixing:
rms(total) = 0.10713E-02 rms(broyden)= 0.10708E-02
rms(prec ) = 0.14845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
7.2173 3.2275 2.5252 2.3813 0.9619 0.9619 1.1805 1.1805 0.8795 1.0149
1.0149 0.9995 0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77995.32181410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89050454
PAW double counting = 82204.21481303 -81807.61314611
entropy T*S EENTRO = 0.01164090
eigenvalues EBANDS = -5216.12884738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14924936 eV
energy without entropy = -846.16089026 energy(sigma->0) = -846.15312966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6089227E-03 (-0.3046267E-05)
number of electron 560.0000199 magnetization
augmentation part 41.6795431 magnetization
Broyden mixing:
rms(total) = 0.82370E-03 rms(broyden)= 0.82334E-03
rms(prec ) = 0.97662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
7.3521 3.2624 2.5236 2.4235 1.3167 1.3167 0.9926 0.9926 1.0592 1.0592
1.0896 1.0009 0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77995.85357311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88687339
PAW double counting = 82200.78401733 -81804.18332377
entropy T*S EENTRO = 0.01164165
eigenvalues EBANDS = -5215.59309352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14985828 eV
energy without entropy = -846.16149992 energy(sigma->0) = -846.15373883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1285958E-03 (-0.2714954E-05)
number of electron 560.0000199 magnetization
augmentation part 41.6794601 magnetization
Broyden mixing:
rms(total) = 0.66635E-03 rms(broyden)= 0.66538E-03
rms(prec ) = 0.75712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
7.4648 3.3194 2.6283 2.4460 1.1949 1.1949 1.1037 1.1037 0.9779 0.9063
0.9063 1.0537 1.0537 0.9645 0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77995.87496367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88821675
PAW double counting = 82200.52791565 -81803.92671233
entropy T*S EENTRO = 0.01164208
eigenvalues EBANDS = -5215.57368511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14998687 eV
energy without entropy = -846.16162896 energy(sigma->0) = -846.15386757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5187032E-04 (-0.3981227E-06)
number of electron 560.0000199 magnetization
augmentation part 41.6795863 magnetization
Broyden mixing:
rms(total) = 0.39182E-03 rms(broyden)= 0.39170E-03
rms(prec ) = 0.46584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
7.7023 3.7242 2.7189 2.4455 1.6055 1.6055 1.1128 1.1128 0.9956 0.9956
1.1163 1.0807 1.0807 0.8772 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77995.86871641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88751926
PAW double counting = 82199.66136975 -81803.05949764
entropy T*S EENTRO = 0.01164201
eigenvalues EBANDS = -5215.57995548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15003875 eV
energy without entropy = -846.16168075 energy(sigma->0) = -846.15391941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5814359E-04 (-0.4030382E-06)
number of electron 560.0000199 magnetization
augmentation part 41.6795469 magnetization
Broyden mixing:
rms(total) = 0.20032E-03 rms(broyden)= 0.20006E-03
rms(prec ) = 0.23848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
8.1255 4.4760 2.8786 2.4920 1.8814 1.0343 1.0343 0.9865 0.9865 1.3124
1.3124 1.1523 1.0202 1.0202 0.9208 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77995.88844156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88850315
PAW double counting = 82200.38373246 -81803.78137796
entropy T*S EENTRO = 0.01164213
eigenvalues EBANDS = -5215.56175487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15009689 eV
energy without entropy = -846.16173902 energy(sigma->0) = -846.15397760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1076294E-04 (-0.2027184E-06)
number of electron 560.0000199 magnetization
augmentation part 41.6794965 magnetization
Broyden mixing:
rms(total) = 0.19563E-03 rms(broyden)= 0.19554E-03
rms(prec ) = 0.21588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
8.1484 4.6949 2.8926 2.5196 2.0264 1.1323 1.1323 1.3549 1.3549 0.9918
0.9918 1.0604 1.0604 1.0659 1.0135 0.8692 0.8692 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77995.90014854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88901919
PAW double counting = 82200.51470537 -81803.91225212
entropy T*S EENTRO = 0.01164218
eigenvalues EBANDS = -5215.55067349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15010765 eV
energy without entropy = -846.16174983 energy(sigma->0) = -846.15398838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2812434E-05 (-0.9410202E-07)
number of electron 560.0000199 magnetization
augmentation part 41.6794965 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46010.08042876
-Hartree energ DENC = -77995.89886811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88904701
PAW double counting = 82200.86725485 -81804.26484306
entropy T*S EENTRO = 0.01164217
eigenvalues EBANDS = -5215.55194308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15011046 eV
energy without entropy = -846.16175263 energy(sigma->0) = -846.15399119
--------------------------------------------------------------------------------------------------------
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 -90.2101 2 -90.2460 3 -90.0511 4 -89.9905 5 -89.9298
6 -90.2127 7 -90.2191 8 -90.0963 9 -90.1898 10 -89.9684
11 -89.9697 12 -90.3019 13 -90.2025 14 -90.1217 15 -90.3468
16 -90.2240 17 -90.9492 18 -90.0039 19 -90.2445 20 -90.1820
21 -90.2446 22 -90.1348 23 -90.1198 24 -90.4113 25 -89.9885
26 -90.4142 27 -90.1798 28 -91.0913 29 -90.5481 30 -90.3490
31 -90.2267 32 -75.5030 33 -76.1962 34 -76.1200 35 -75.8838
36 -76.5154 37 -76.0015 38 -76.1135 39 -75.7658 40 -76.0759
41 -76.1265 42 -76.0831 43 -75.6008 44 -76.1183 45 -76.1473
46 -76.1217 47 -76.4721 48 -75.5281 49 -75.8758 50 -76.0738
51 -75.9994 52 -76.4988 53 -76.1054 54 -76.1292 55 -76.0726
56 -76.0674 57 -76.1871 58 -76.0669 59 -76.2045 60 -76.0471
61 -76.0078 62 -76.2899 63 -75.5334 64 -76.3709 65 -76.1027
66 -76.6954 67 -76.5618 68 -76.2970 69 -76.0810 70 -76.3655
71 -76.0852 72 -76.1879 73 -76.0674 74 -76.3510 75 -76.1853
76 -76.4058 77 -76.2118 78 -76.0621 79 -75.5566 80 -75.9775
81 -76.0630 82 -76.2795 83 -76.5588 84 -76.1059 85 -76.1243
86 -76.7208 87 -76.0666 88 -76.3776 89 -76.0539 90 -76.3049
91 -76.0954 92 -75.7374 93 -76.1130 94 -76.4725 95 -75.9902
96 -76.2147 97 -76.0686 98 -76.1436 99 -75.9456 100 -75.0953
101 -75.9068 102 -38.9905 103 -40.7378 104 -39.0292 105 -40.7140
106 -39.0023 107 -40.7732 108 -39.0341 109 -40.7739 110 -40.1648
111 -40.1642 112 -40.3694 113 -40.0105 114 -40.0595 115 -39.5414
116 -39.8359 117 -39.6670
E-fermi : -1.7350 XC(G=0): -6.1292 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7748 2.00000
3 -21.6461 2.00000
4 -21.5695 2.00000
5 -21.4923 2.00000
6 -21.4652 2.00000
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258 -3.0322 2.00000
259 -3.0075 2.00000
260 -2.9758 2.00000
261 -2.9695 2.00000
262 -2.9557 2.00000
263 -2.9283 2.00000
264 -2.9176 2.00000
265 -2.8362 2.00000
266 -2.8193 2.00000
267 -2.7749 2.00000
268 -2.7682 2.00000
269 -2.7458 2.00000
270 -2.7280 2.00000
271 -2.6987 2.00000
272 -2.6341 2.00000
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274 -2.6010 2.00000
275 -2.5655 2.00000
276 -2.5495 2.00000
277 -2.5281 2.00000
278 -2.4639 2.00000
279 -2.3520 2.00012
280 -1.9059 2.00541
281 2.6999 -0.00000
282 3.0813 -0.00000
283 3.6679 0.00000
284 4.0920 0.00000
285 4.3558 0.00000
286 4.3830 0.00000
287 4.4979 0.00000
288 4.6297 0.00000
289 4.7116 0.00000
290 4.8805 0.00000
291 4.9676 0.00000
292 5.0808 0.00000
293 5.1475 0.00000
294 5.2399 0.00000
295 5.2672 0.00000
296 5.3590 0.00000
297 5.3828 0.00000
298 5.4392 0.00000
299 5.5648 0.00000
300 5.5705 0.00000
301 5.6568 0.00000
302 5.7238 0.00000
303 5.7997 0.00000
304 5.8653 0.00000
305 5.8994 0.00000
306 5.9820 0.00000
307 6.0223 0.00000
308 6.0670 0.00000
309 6.1573 0.00000
310 6.2048 0.00000
311 6.2189 0.00000
312 6.2612 0.00000
313 6.3377 0.00000
314 6.3515 0.00000
315 6.3768 0.00000
316 6.4109 0.00000
317 6.4502 0.00000
318 6.4904 0.00000
319 6.5075 0.00000
320 6.5603 0.00000
321 6.5809 0.00000
322 6.6181 0.00000
323 6.6280 0.00000
324 6.6647 0.00000
325 6.6996 0.00000
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327 6.7600 0.00000
328 6.7766 0.00000
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331 6.8721 0.00000
332 6.8888 0.00000
333 6.9137 0.00000
334 6.9557 0.00000
335 6.9911 0.00000
336 7.0054 0.00000
337 7.0483 0.00000
338 7.0780 0.00000
339 7.1058 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7390 2.00000
3 -21.6765 2.00000
4 -21.6072 2.00000
5 -21.5225 2.00000
6 -21.4663 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.390 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
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-0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.010 0.075 -0.081 -0.006 -0.033
-7.078 3.881 -0.117 -0.005 -0.042 0.047 0.003 0.019
0.198 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57478.85876 57328.64930-68797.61601 -12.80060 337.49043 -114.09175
Hartree 67535.60113 67103.94280-56643.61856 27.09507 330.65313 -18.00349
E(xc) -2610.83290 -2609.33375 -2610.42957 0.74549 -0.18077 -0.26533
Local ************************117548.60533 8.91230 -671.94749 90.05728
n-local -803.83427 -795.66089 -781.20531 -9.82273 -0.56234 -4.41809
augment 336.77469 331.69823 329.16599 -0.24489 0.34744 3.09755
Kinetic 10551.77383 10469.83631 10427.48915 -5.22068 4.86746 46.50977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9858206 -25.7080732 -44.0117752 8.6639570 0.6678654 2.8859384
in kB -12.2338953 -18.5160247 -31.6991130 6.2401425 0.4810245 2.0785730
external PRESSURE = -20.8163443 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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0.155E+03 -.117E+03 -.878E+03 -.184E+03 0.121E+03 0.866E+03 0.293E+02 -.411E+01 0.132E+02 -.207E-03 -.503E-03 0.196E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.446E-04 0.976E-04 0.777E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.908E-04 -.130E-03 0.643E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.517E-04 0.116E-03 0.712E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.886E-04 0.545E-04 0.727E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.581E-04 0.107E-03 0.498E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.112E-04 -.118E-03 0.603E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.497E-04 0.105E-03 0.120E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.248E-04 0.464E-04 0.854E-04
-.308E+02 0.438E+02 -.300E+02 0.362E+02 -.473E+02 0.258E+02 -.540E+01 0.354E+01 0.428E+01 0.996E-04 -.575E-04 0.328E-04
0.463E+02 0.546E+02 -.934E+02 -.521E+02 -.593E+02 0.900E+02 0.575E+01 0.464E+01 0.346E+01 -.158E-05 0.105E-03 0.108E-03
0.503E+02 -.753E+02 -.145E+03 -.556E+02 0.817E+02 0.144E+03 0.528E+01 -.633E+01 0.588E+00 0.657E-04 -.269E-04 0.567E-04
-.248E+02 0.752E+02 -.160E+03 0.272E+02 -.829E+02 0.161E+03 -.242E+01 0.774E+01 -.360E+00 -.902E-04 0.335E-04 0.174E-03
0.323E+02 -.172E+01 -.196E+03 -.368E+02 -.115E+01 0.202E+03 0.449E+01 0.282E+01 -.634E+01 -.457E-04 -.306E-04 0.124E-03
-.862E+02 -.394E+02 -.147E+03 0.937E+02 0.434E+02 0.147E+03 -.733E+01 -.404E+01 0.306E+00 0.147E-03 -.381E-04 0.324E-04
-.165E+02 -.281E+02 -.192E+03 0.196E+02 0.289E+02 0.198E+03 -.324E+01 -.107E+01 -.717E+01 -.557E-05 -.906E-04 -.693E-04
0.524E+02 -.650E+02 -.188E+03 -.542E+02 0.674E+02 0.193E+03 0.178E+01 -.274E+01 -.584E+01 0.707E-05 -.732E-04 0.325E-04
-----------------------------------------------------------------------------------------------
-.100E+03 -.773E+02 0.653E+02 0.625E-12 0.199E-12 0.276E-11 0.100E+03 0.773E+02 -.653E+02 0.184E-02 -.406E-02 0.340E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.001266 0.098065 0.141356
3.60745 1.20693 7.19747 -0.071539 -0.055109 0.005330
2.94993 0.86742 14.27412 -0.000374 0.074867 0.036624
0.94443 3.87244 3.50819 -0.012153 -0.034049 0.054510
0.87618 3.72096 10.83849 -0.191318 0.437821 -0.563183
3.39064 3.61268 5.35788 -0.005136 0.016746 -0.000778
3.33826 3.38048 12.56346 -0.014394 -0.014610 0.029194
1.22142 6.14950 8.95038 -0.110650 -0.210712 0.287407
3.66488 6.08197 7.18600 -0.019609 0.004872 0.124202
3.13607 5.77185 14.40313 0.126999 0.182499 0.017241
1.07195 8.73013 3.43572 0.002993 -0.001854 0.052021
0.82611 8.53496 10.86184 0.345150 -0.181394 0.083341
3.47007 8.49364 5.35472 -0.006652 -0.041614 -0.003366
3.34352 8.19501 12.62859 -0.104886 -0.049955 0.071440
6.05402 1.68671 9.06180 0.029804 -0.038930 -0.130953
8.43817 0.96283 7.22206 0.072837 -0.018352 -0.025534
7.89510 1.21078 14.47007 -0.110132 0.046577 0.035291
5.77992 3.59475 3.48153 0.052147 -0.014153 0.066499
5.81259 4.13731 10.80144 -0.218161 0.832225 -0.161044
8.21829 3.38571 5.37797 0.024362 0.041607 -0.001931
8.13485 3.44543 12.55738 -0.014925 -0.011447 0.062761
6.12592 6.61369 9.02469 -0.056649 -0.058541 0.191344
8.50051 5.89070 7.14882 0.061055 0.032926 0.105552
7.90891 6.42056 15.31504 0.121759 -0.033981 -0.101740
5.85112 8.47203 3.45956 0.038476 0.000466 0.082772
5.71534 9.01134 10.85393 0.329146 -0.661359 0.535777
8.31669 8.28469 5.30648 -0.000789 0.005550 -0.026693
8.15411 8.34262 12.77656 -0.038733 -0.153005 0.091459
9.38355 3.77797 15.24769 -0.009886 0.066248 0.078981
5.24267 2.22071 15.27295 -0.018957 -0.104021 -0.070609
5.63221 5.00791 16.77889 0.123072 0.047209 0.403065
0.66226 0.16681 2.42295 -0.010024 -0.011223 -0.011971
0.75887 0.29854 10.27441 -0.101680 0.006698 -0.075465
2.90234 2.36454 6.28998 0.001107 0.026544 -0.002919
2.94194 1.82672 12.94194 -0.026514 -0.183289 0.001401
1.46938 2.63659 2.52250 0.010166 0.029313 -0.019138
1.48663 2.71351 9.72389 -0.021299 -0.192648 -0.132691
4.03951 4.78911 6.27773 0.020134 -0.094719 -0.047098
3.45326 4.27281 13.92319 -0.050375 0.021502 0.104904
4.49760 3.02877 4.31449 0.042996 -0.020601 -0.028776
4.33448 3.67200 11.26242 -0.365521 -0.663487 1.062329
2.13493 4.26225 4.55615 -0.055382 0.022036 -0.019067
1.90409 3.96907 12.03073 -0.009192 -0.017969 -0.014193
2.56977 0.70314 8.34894 0.041889 -0.005696 -0.052143
1.46604 0.70414 14.93892 0.039968 -0.043526 -0.105804
0.10127 1.42851 7.87645 -0.048217 0.019625 -0.061984
8.74024 2.25002 15.42942 0.031991 0.020545 -0.038772
0.45962 5.08884 2.57202 -0.005550 0.000072 -0.004575
0.65559 5.15467 10.10537 -0.262054 0.179373 -0.476539
2.96912 7.25033 6.28584 -0.016641 0.068839 -0.048549
3.68387 6.71823 13.18876 -0.094172 -0.114484 0.002729
1.58035 7.44972 2.50044 0.007808 -0.014492 -0.016072
1.36834 7.60243 9.65692 -0.032389 0.113632 -0.006003
4.07443 9.68731 6.28742 0.019875 -0.048359 -0.016727
3.65433 9.20869 13.85917 -0.040477 0.024463 0.018885
4.60886 7.90561 4.34981 0.032103 0.003507 -0.014451
4.25067 8.49844 11.33230 0.349283 0.156969 -0.405405
2.24022 9.12930 4.50392 -0.040539 0.024849 -0.014606
1.79135 8.41862 12.17618 -0.052785 0.057014 -0.056168
2.66471 5.64461 8.39878 0.071789 0.022827 -0.103032
0.24468 6.27738 7.66230 -0.026919 0.060946 -0.110014
8.96144 5.24245 15.91446 0.013075 0.169268 -0.088771
5.40179 9.64412 2.45033 0.004953 -0.012960 -0.021624
5.57307 0.80063 10.34514 0.078411 -0.033730 0.204958
7.93010 1.91788 6.01076 -0.028552 0.041773 0.001033
7.62047 1.96175 13.03113 0.008866 -0.045274 0.064670
6.30340 2.32626 2.53849 -0.015368 0.014029 -0.015922
6.38445 3.18246 9.61212 0.071421 -0.085745 0.140655
8.53081 4.35370 6.64493 -0.010713 -0.108873 -0.075407
8.96422 4.17861 13.72278 0.015922 0.030841 0.066292
9.46665 3.22759 4.35691 0.072966 -0.025868 -0.039932
9.18737 3.20005 11.41404 1.177449 -0.351647 -1.856025
6.94432 3.96806 4.55966 -0.064707 0.016338 -0.026194
6.85081 4.25850 12.04944 -0.028960 0.039406 -0.029256
7.35881 0.96868 8.43178 -0.070943 0.020734 0.038593
6.48003 1.08074 15.30601 -0.077390 -0.024522 -0.045699
4.91743 1.83061 7.91856 0.045485 0.007995 0.041100
3.81728 1.46899 15.52950 0.052778 0.080357 -0.126976
5.36508 4.78358 2.47861 -0.008535 0.010467 -0.041600
5.69316 5.66081 10.26478 -0.204515 0.076689 -0.378428
8.01512 6.79763 5.89224 -0.032551 0.057425 -0.037365
8.07366 6.99775 13.74436 -0.007486 -0.003988 0.187562
6.34351 7.18914 2.52059 0.008049 0.007023 -0.019448
6.28342 8.11344 9.62901 -0.017859 0.093764 -0.117464
8.63301 9.22321 6.59846 0.008492 -0.044902 -0.019980
8.57784 9.53478 13.93628 -0.016202 0.102892 0.007854
9.56397 8.15141 4.28599 0.081601 -0.023103 -0.027437
9.09184 8.09275 11.38789 -0.913023 0.353102 1.997121
7.04670 8.88143 4.49138 -0.080678 0.045318 -0.044329
6.71793 8.83696 12.16058 0.046871 0.025558 0.047281
7.52852 6.07982 8.43060 -0.003295 -0.014617 -0.050729
6.44622 5.74930 15.51213 -0.133194 0.047036 0.076533
5.03364 6.65883 7.83177 -0.023161 0.016685 -0.091152
4.01123 5.84320 15.80311 -0.410448 0.395938 0.522570
5.31129 3.45128 16.30065 0.045668 0.115294 0.076613
5.26768 2.68409 13.67567 -0.018835 -0.061721 0.140108
8.13030 7.64004 16.39591 0.082654 -0.003657 -0.059544
1.16769 3.58591 15.76653 0.013590 0.043022 -0.029204
1.64037 6.33064 14.71971 -0.064006 0.068833 -0.100007
6.80151 4.70550 17.96069 0.016940 0.015304 -0.152725
4.57164 5.75780 17.92987 0.626241 -0.138946 0.578179
0.96997 1.11061 2.51920 0.001789 -0.015845 -0.005928
1.91101 2.92067 1.70578 0.005873 -0.015869 0.007380
0.89969 5.98315 2.57297 0.006608 0.002438 -0.000043
2.01151 7.69841 1.66639 -0.002122 -0.011158 0.024970
5.73694 0.83651 2.53741 0.005075 -0.011048 -0.021014
6.67964 2.59178 1.68331 0.003283 -0.010941 0.009163
5.73957 5.70577 2.54378 0.014142 0.012671 -0.000816
6.73312 7.44186 1.66745 0.008973 -0.017723 0.018834
5.96466 2.22025 13.15499 -0.069096 0.068623 0.058608
0.79227 0.14876 14.50081 -0.043963 0.004598 0.033153
7.49707 8.37169 16.29962 0.051014 0.083795 0.087411
1.43924 2.64427 15.79580 0.015570 0.032780 0.006140
1.13229 5.98020 15.47218 -0.017152 -0.052651 0.073511
7.63896 5.18676 17.90226 0.158390 -0.014430 -0.088223
4.98688 5.88670 18.81440 -0.143338 -0.253499 -0.647413
3.72492 6.26685 16.69155 0.032976 -0.370131 -1.030061
-----------------------------------------------------------------------------------
total drift: 0.066100 0.027076 0.030720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1501104641 eV
energy without entropy= -846.1617526310 energy(sigma->0) = -846.15399119
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.936 0.481 2.024
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.986 0.504 2.118
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.037
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.932 0.457 2.008
25 0.629 0.983 0.500 2.112
26 0.616 0.969 0.505 2.089
27 0.617 0.981 0.518 2.116
28 0.598 0.885 0.426 1.908
29 0.623 0.959 0.477 2.059
30 0.621 0.962 0.484 2.067
31 0.593 0.879 0.426 1.899
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.981 0.006 4.222
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 1.237 3.008 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.967 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.237 2.963 0.006 4.206
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 2.992 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.233 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.950 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.239 2.952 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.958 0.004 4.191
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.953 0.006 4.197
89 1.233 2.995 0.005 4.233
90 1.229 2.983 0.004 4.217
91 1.231 3.007 0.005 4.244
92 1.239 2.973 0.006 4.218
93 1.231 3.007 0.005 4.242
94 1.237 2.983 0.008 4.228
95 1.227 2.996 0.004 4.228
96 1.246 2.976 0.010 4.232
97 1.245 2.950 0.011 4.206
98 1.245 2.957 0.011 4.213
99 1.242 2.966 0.010 4.219
100 1.244 2.950 0.010 4.204
101 1.246 2.934 0.010 4.190
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.155 0.006 0.000 0.161
116 0.150 0.005 0.000 0.156
117 0.131 0.005 0.000 0.137
--------------------------------------------------
tot 108.07 239.22 16.06 363.35
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1056.772
User time (sec): 864.378
System time (sec): 192.394
Elapsed time (sec): 1057.345
Maximum memory used (kb): 941040.
Average memory used (kb): N/A
Minor page faults: 309146
Major page faults: 0
Voluntary context switches: 22355