iterations/neb0_image06_iter61_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 16:41:39
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.66
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.615- 39 1.61 51 1.63 99 1.64 94 1.66
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.58 74 1.61 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.67
31 0.577 0.514 0.716- 95 1.66 100 1.68 92 1.68 101 1.72 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 0.186 0.552- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.353 0.438 0.594- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.66
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 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 3 1.63 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.921 0.540 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 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 0.111 0.653- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.151 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.587- 28 1.66 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 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.589 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.675- 117 1.00 10 1.66 31 2.07
95 0.547 0.353 0.696- 30 1.61 31 1.66
96 0.540 0.275 0.584- 110 0.98 30 1.66
97 0.836 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.63
99 0.168 0.651 0.628- 114 0.98 10 1.64
100 0.699 0.484 0.766- 115 0.97 31 1.68
101 0.470 0.587 0.766- 116 0.96 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.612 0.228 0.562- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.117 0.613 0.661- 99 0.98
115 0.786 0.532 0.763- 100 0.97
116 0.513 0.604 0.802- 101 0.96
117 0.380 0.645 0.712- 94 1.00
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
0.302334870 0.088934940 0.609232140
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342640580 0.346051450 0.535941170
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322301030 0.592836080 0.614899770
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342827790 0.841029080 0.538951560
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.809397730 0.124615950 0.617837580
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834776960 0.353602280 0.536087890
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812357130 0.659327310 0.653831130
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836476900 0.855743950 0.545612020
0.962854510 0.388591070 0.651057780
0.537928350 0.227253950 0.652016540
0.577363390 0.514005300 0.716238570
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301677200 0.186157460 0.552051900
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.353300960 0.438122280 0.594266190
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195295340 0.407094730 0.513538120
0.263719420 0.072158670 0.356370560
0.150119690 0.072220500 0.637588560
0.010392970 0.146599630 0.336202620
0.897479380 0.231003150 0.658551520
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377697310 0.688711470 0.562483370
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.375034080 0.944872240 0.591595800
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183554090 0.864299030 0.519652120
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920628100 0.539569120 0.679223110
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781844650 0.201398810 0.556362380
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920040660 0.428963810 0.585823730
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703016620 0.437355250 0.514250180
0.755190000 0.099409530 0.359906590
0.664144830 0.110654530 0.653274650
0.504645980 0.187864810 0.338000330
0.391427330 0.151369880 0.662419520
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828913280 0.718630150 0.587201910
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879510390 0.978861400 0.595013030
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689429690 0.907133890 0.519104120
0.772605710 0.623934630 0.359856240
0.662229630 0.589496990 0.662139650
0.516571310 0.683355240 0.334295690
0.410410350 0.600812810 0.675343100
0.547326120 0.353264500 0.696120840
0.540489190 0.275205790 0.584168860
0.835748320 0.784802330 0.699590720
0.120018260 0.368525090 0.672922600
0.167861140 0.650744410 0.628189360
0.698797010 0.484389030 0.765737000
0.470008290 0.586817200 0.766297510
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
0.611602700 0.228358810 0.561651170
0.080774630 0.015192400 0.619006220
0.770387170 0.859714470 0.696160330
0.147815170 0.271803910 0.674228820
0.117411150 0.613053470 0.660667640
0.785655300 0.531653370 0.763247850
0.513432740 0.604340670 0.802206940
0.380285810 0.644620970 0.711915220
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
0.30233487 0.08893494 0.60923214
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34264058 0.34605145 0.53594117
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32230103 0.59283608 0.61489977
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34282779 0.84102908 0.53895156
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80939773 0.12461595 0.61783758
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83477696 0.35360228 0.53608789
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81235713 0.65932731 0.65383113
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83647690 0.85574395 0.54561202
0.96285451 0.38859107 0.65105778
0.53792835 0.22725395 0.65201654
0.57736339 0.51400530 0.71623857
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30167720 0.18615746 0.55205190
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35330096 0.43812228 0.59426619
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19529534 0.40709473 0.51353812
0.26371942 0.07215867 0.35637056
0.15011969 0.07222050 0.63758856
0.01039297 0.14659963 0.33620262
0.89747938 0.23100315 0.65855152
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37769731 0.68871147 0.56248337
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37503408 0.94487224 0.59159580
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18355409 0.86429903 0.51965212
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92062810 0.53956912 0.67922311
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78184465 0.20139881 0.55636238
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92004066 0.42896381 0.58582373
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70301662 0.43735525 0.51425018
0.75519000 0.09940953 0.35990659
0.66414483 0.11065453 0.65327465
0.50464598 0.18786481 0.33800033
0.39142733 0.15136988 0.66241952
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82891328 0.71863015 0.58720191
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87951039 0.97886140 0.59501303
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68942969 0.90713389 0.51910412
0.77260571 0.62393463 0.35985624
0.66222963 0.58949699 0.66213965
0.51657131 0.68335524 0.33429569
0.41041035 0.60081281 0.67534310
0.54732612 0.35326450 0.69612084
0.54048919 0.27520579 0.58416886
0.83574832 0.78480233 0.69959072
0.12001826 0.36852509 0.67292260
0.16786114 0.65074441 0.62818936
0.69879701 0.48438903 0.76573700
0.47000829 0.58681720 0.76629751
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
0.61160270 0.22835881 0.56165117
0.08077463 0.01519240 0.61900622
0.77038717 0.85971447 0.69616033
0.14781517 0.27180391 0.67422882
0.11741115 0.61305347 0.66066764
0.78565530 0.53165337 0.76324785
0.51343274 0.60434067 0.80220694
0.38028581 0.64462097 0.71191522
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94604772 0.86661051 14.27289562
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33879946 3.37203607 12.55585823
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14060437 5.77678447 14.40567504
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34062369 8.19525648 12.62638468
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88703049 1.21429769 14.47450112
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13433383 3.44561377 12.55929554
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91586783 6.42469629 15.31774649
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15089859 8.33864289 12.78242381
9.38236246 3.78655574 15.25277333
5.24174598 2.21443521 15.27523485
5.62601363 5.00863212 16.77980802
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93963917 1.81397786 12.93329526
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.44267761 4.26920370 13.92227813
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90302029 3.96686132 12.03100674
2.56976642 0.70313717 8.34893544
1.46281430 0.70373966 14.93722076
0.10127243 1.42851371 7.87644740
8.74532627 2.25096861 15.42833427
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68040345 6.71102495 13.17768040
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65445209 9.20713747 13.85971709
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78860979 8.42200632 12.17424358
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97089481 5.25773417 15.91262167
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61854446 1.96249445 13.03427980
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96517060 4.17996063 13.72449088
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85041891 4.26172951 12.04768866
7.35881302 0.96867827 8.43177642
6.47163975 1.07825315 15.30470945
4.91743192 1.83061483 7.91856357
3.81419316 1.47499655 15.51895254
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07719625 7.00256214 13.75677844
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57023068 9.53833872 13.93977486
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71802352 8.83940291 12.16140521
7.52851727 6.07981869 8.43059684
6.45297743 5.74424731 15.51239584
5.03363615 6.65883213 7.83177245
3.99916978 5.85451228 15.82172204
5.33332086 3.44232233 16.30849628
5.26669962 2.68169328 13.68572112
8.14379907 7.64736504 16.38978752
1.16949633 3.59102640 15.76501534
1.63569266 6.34106177 14.71701931
6.80930168 4.72004171 17.93944140
4.57991118 5.71813458 17.95257285
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
5.95965242 2.22520132 13.15818388
0.78709384 0.14803961 14.50187964
7.50689911 8.37733290 16.30942144
1.44035832 2.64854428 15.79561704
1.14409182 5.97378919 15.47791006
7.65567665 5.18060057 17.88112639
5.00305292 5.88888888 18.79384748
3.70562662 6.28139301 16.67852196
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
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) : 0.4239246E+04 (-0.2386255E+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 = 45998.63160796
-Hartree energ DENC = -76106.09218482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23849898
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00674393
eigenvalues EBANDS = -1926.58524365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.24585094 eV
energy without entropy = 4239.25259487 energy(sigma->0) = 4239.24809892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4666500E+04 (-0.4568883E+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 = 45998.63160796
-Hartree energ DENC = -76106.09218482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23849898
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02676023
eigenvalues EBANDS = -6593.11825865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.25365990 eV
energy without entropy = -427.28042013 energy(sigma->0) = -427.26257997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151372E+03 (-0.5128819E+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 = 45998.63160796
-Hartree energ DENC = -76106.09218482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23849898
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02413826
eigenvalues EBANDS = -7108.25279351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.39081672 eV
energy without entropy = -942.41495498 energy(sigma->0) = -942.39886281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1233394E+02 (-0.1228804E+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 = 45998.63160796
-Hartree energ DENC = -76106.09218482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23849898
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02448949
eigenvalues EBANDS = -7120.58708293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.72475492 eV
energy without entropy = -954.74924440 energy(sigma->0) = -954.73291808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3994948E+00 (-0.3989556E+00)
number of electron 560.0000140 magnetization
augmentation part 51.9035138 magnetization
Broyden mixing:
rms(total) = 0.81115E+01 rms(broyden)= 0.81059E+01
rms(prec ) = 0.84236E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -76106.09218482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23849898
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02405439
eigenvalues EBANDS = -7120.98614264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12424973 eV
energy without entropy = -955.14830412 energy(sigma->0) = -955.13226786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080458E+03 (-0.4700864E+02)
number of electron 560.0000121 magnetization
augmentation part 42.2687260 magnetization
Broyden mixing:
rms(total) = 0.37502E+01 rms(broyden)= 0.37479E+01
rms(prec ) = 0.37832E+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 = 45998.63160796
-Hartree energ DENC = -77419.95248229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03245883
PAW double counting = 45830.77135736 -45434.12834743
entropy T*S EENTRO = 0.01186162
eigenvalues EBANDS = -5759.16205904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07843200 eV
energy without entropy = -847.09029362 energy(sigma->0) = -847.08238587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4678015E+00 (-0.1461886E+01)
number of electron 560.0000120 magnetization
augmentation part 41.5804947 magnetization
Broyden mixing:
rms(total) = 0.14573E+01 rms(broyden)= 0.14571E+01
rms(prec ) = 0.14857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77634.64536259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15871180
PAW double counting = 65365.46798028 -64968.51621380
entropy T*S EENTRO = 0.01160190
eigenvalues EBANDS = -5555.43612706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61063052 eV
energy without entropy = -846.62223241 energy(sigma->0) = -846.61449782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3536531E+00 (-0.9658373E-01)
number of electron 560.0000121 magnetization
augmentation part 41.7959661 magnetization
Broyden mixing:
rms(total) = 0.59756E+00 rms(broyden)= 0.59754E+00
rms(prec ) = 0.61544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
1.0837 1.0837 2.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77737.63979428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06754014
PAW double counting = 75250.69557242 -74853.79858202
entropy T*S EENTRO = 0.01160166
eigenvalues EBANDS = -5455.94209426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25697739 eV
energy without entropy = -846.26857904 energy(sigma->0) = -846.26084460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6861804E-01 (-0.4247963E-01)
number of electron 560.0000121 magnetization
augmentation part 41.7207007 magnetization
Broyden mixing:
rms(total) = 0.86597E-01 rms(broyden)= 0.86553E-01
rms(prec ) = 0.99204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
2.5156 1.0375 1.0375 1.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77871.20750252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00129330
PAW double counting = 83124.93281192 -82728.60319718
entropy T*S EENTRO = 0.01160071
eigenvalues EBANDS = -5327.67214453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18835935 eV
energy without entropy = -846.19996006 energy(sigma->0) = -846.19222625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3657849E-02 (-0.6993961E-02)
number of electron 560.0000121 magnetization
augmentation part 41.6770794 magnetization
Broyden mixing:
rms(total) = 0.57475E-01 rms(broyden)= 0.57444E-01
rms(prec ) = 0.67994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
2.5577 1.6920 1.0250 1.0250 0.6896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77898.90025508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57225352
PAW double counting = 82669.12905645 -82272.75886794
entropy T*S EENTRO = 0.01160007
eigenvalues EBANDS = -5300.58726746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18470150 eV
energy without entropy = -846.19630156 energy(sigma->0) = -846.18856819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5444123E-02 (-0.6789340E-03)
number of electron 560.0000121 magnetization
augmentation part 41.6908425 magnetization
Broyden mixing:
rms(total) = 0.31988E-01 rms(broyden)= 0.31985E-01
rms(prec ) = 0.43439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
2.4851 2.2951 1.0336 1.0336 1.0267 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77913.30694775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70157673
PAW double counting = 82464.22811355 -82067.76914625
entropy T*S EENTRO = 0.01160043
eigenvalues EBANDS = -5286.39323304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17925737 eV
energy without entropy = -846.19085780 energy(sigma->0) = -846.18312418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4958171E-02 (-0.7693560E-03)
number of electron 560.0000120 magnetization
augmentation part 41.6913215 magnetization
Broyden mixing:
rms(total) = 0.12493E-01 rms(broyden)= 0.12479E-01
rms(prec ) = 0.23501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
2.9377 2.5141 1.1468 1.1468 0.9042 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77935.34499613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85622653
PAW double counting = 82139.52186126 -81742.99280465
entropy T*S EENTRO = 0.01160147
eigenvalues EBANDS = -5264.57496664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17429920 eV
energy without entropy = -846.18590068 energy(sigma->0) = -846.17816636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3270312E-04 (-0.4802910E-03)
number of electron 560.0000120 magnetization
augmentation part 41.6968155 magnetization
Broyden mixing:
rms(total) = 0.14639E-01 rms(broyden)= 0.14632E-01
rms(prec ) = 0.19738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
3.1563 2.5363 1.1651 1.1651 1.1484 1.1484 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77952.13944938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94176490
PAW double counting = 82053.92724613 -81657.34814213
entropy T*S EENTRO = 0.01160252
eigenvalues EBANDS = -5247.91613289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17433191 eV
energy without entropy = -846.18593442 energy(sigma->0) = -846.17819941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3125960E-02 (-0.3292589E-03)
number of electron 560.0000121 magnetization
augmentation part 41.6949782 magnetization
Broyden mixing:
rms(total) = 0.10167E-01 rms(broyden)= 0.10157E-01
rms(prec ) = 0.13523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
3.6677 2.4540 2.4540 1.1274 1.1274 0.9693 0.9693 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77962.91285191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98085164
PAW double counting = 82102.26451034 -81705.68436136
entropy T*S EENTRO = 0.01160291
eigenvalues EBANDS = -5237.18598844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17745787 eV
energy without entropy = -846.18906078 energy(sigma->0) = -846.18132551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5264465E-02 (-0.1447849E-03)
number of electron 560.0000120 magnetization
augmentation part 41.6937663 magnetization
Broyden mixing:
rms(total) = 0.41024E-02 rms(broyden)= 0.40960E-02
rms(prec ) = 0.57450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
5.1563 2.7941 2.4764 1.0782 1.0782 1.1109 1.1109 0.9217 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77975.04063506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01643174
PAW double counting = 82217.70185504 -81821.12964804
entropy T*S EENTRO = 0.01160447
eigenvalues EBANDS = -5225.09110943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18272233 eV
energy without entropy = -846.19432680 energy(sigma->0) = -846.18659049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2212535E-02 (-0.6039652E-04)
number of electron 560.0000120 magnetization
augmentation part 41.6912865 magnetization
Broyden mixing:
rms(total) = 0.37796E-02 rms(broyden)= 0.37775E-02
rms(prec ) = 0.44356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6914
5.4333 2.7699 2.4768 1.0074 1.0074 1.0975 1.0975 0.9102 0.9102 0.9475
0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77979.69678775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02662648
PAW double counting = 82216.69862164 -81820.13166672
entropy T*S EENTRO = 0.01160495
eigenvalues EBANDS = -5220.44211242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18493487 eV
energy without entropy = -846.19653982 energy(sigma->0) = -846.18880319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9647021E-03 (-0.1398572E-04)
number of electron 560.0000120 magnetization
augmentation part 41.6920696 magnetization
Broyden mixing:
rms(total) = 0.23577E-02 rms(broyden)= 0.23568E-02
rms(prec ) = 0.29215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
5.8687 2.7596 2.4588 1.4959 1.4959 1.1172 1.1172 0.9725 0.9725 0.9237
0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77980.37143336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02014139
PAW double counting = 82204.04781554 -81807.47910764
entropy T*S EENTRO = 0.01160490
eigenvalues EBANDS = -5219.76369935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18589957 eV
energy without entropy = -846.19750447 energy(sigma->0) = -846.18976787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1111479E-02 (-0.4812214E-05)
number of electron 560.0000120 magnetization
augmentation part 41.6921162 magnetization
Broyden mixing:
rms(total) = 0.10839E-02 rms(broyden)= 0.10832E-02
rms(prec ) = 0.15119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
7.1457 3.2046 2.5222 2.3472 0.9571 0.9571 1.1699 1.1699 1.0100 1.0100
0.8655 1.0068 1.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77981.17279955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01697272
PAW double counting = 82193.32114844 -81796.75388420
entropy T*S EENTRO = 0.01160494
eigenvalues EBANDS = -5218.95883235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18701105 eV
energy without entropy = -846.19861599 energy(sigma->0) = -846.19087936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6286669E-03 (-0.3112332E-05)
number of electron 560.0000120 magnetization
augmentation part 41.6923003 magnetization
Broyden mixing:
rms(total) = 0.89504E-03 rms(broyden)= 0.89471E-03
rms(prec ) = 0.10499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8684
7.3356 3.2544 2.5127 2.4525 1.3066 1.3066 0.9907 0.9907 1.0555 1.0555
1.0964 0.9724 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77981.72739778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01306945
PAW double counting = 82189.98625426 -81793.41997030
entropy T*S EENTRO = 0.01160506
eigenvalues EBANDS = -5218.39997937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18763972 eV
energy without entropy = -846.19924478 energy(sigma->0) = -846.19150807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.1392660E-03 (-0.2788685E-05)
number of electron 560.0000120 magnetization
augmentation part 41.6922528 magnetization
Broyden mixing:
rms(total) = 0.67800E-03 rms(broyden)= 0.67701E-03
rms(prec ) = 0.77054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8295
7.4918 3.3510 2.6310 2.4450 1.1854 1.1854 1.1063 1.1063 0.9689 0.9146
0.9146 1.1024 1.1024 0.9685 0.9685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77981.76109529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01424227
PAW double counting = 82189.01702180 -81792.45019886
entropy T*S EENTRO = 0.01160514
eigenvalues EBANDS = -5218.36813298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18777898 eV
energy without entropy = -846.19938412 energy(sigma->0) = -846.19164736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5763405E-04 (-0.4658099E-06)
number of electron 560.0000120 magnetization
augmentation part 41.6923632 magnetization
Broyden mixing:
rms(total) = 0.37049E-03 rms(broyden)= 0.37032E-03
rms(prec ) = 0.44507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
7.7820 3.8122 2.7209 2.4538 1.5473 1.5473 1.1232 1.1232 0.9891 0.9891
1.0878 1.0878 1.0851 0.8641 0.9382 0.9382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77981.76321272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01373738
PAW double counting = 82188.54830263 -81791.98089230
entropy T*S EENTRO = 0.01160514
eigenvalues EBANDS = -5218.36615568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18783662 eV
energy without entropy = -846.19944175 energy(sigma->0) = -846.19170499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5246608E-04 (-0.4036410E-06)
number of electron 560.0000120 magnetization
augmentation part 41.6923116 magnetization
Broyden mixing:
rms(total) = 0.22242E-03 rms(broyden)= 0.22220E-03
rms(prec ) = 0.25983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
8.1323 4.4300 2.8678 2.4908 1.7784 1.3312 1.3312 1.0466 1.0466 0.9796
0.9796 1.1511 1.0360 1.0360 0.9100 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77981.78956204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01476849
PAW double counting = 82189.11438051 -81792.54661885
entropy T*S EENTRO = 0.01160516
eigenvalues EBANDS = -5218.34124131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18788908 eV
energy without entropy = -846.19949425 energy(sigma->0) = -846.19175747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1091482E-04 (-0.2240586E-06)
number of electron 560.0000120 magnetization
augmentation part 41.6922507 magnetization
Broyden mixing:
rms(total) = 0.23624E-03 rms(broyden)= 0.23616E-03
rms(prec ) = 0.25664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
8.1397 4.6913 2.9129 2.5178 2.0717 1.1768 1.1768 1.3504 1.3504 0.9878
0.9878 1.0623 1.0623 1.0483 1.0483 0.8620 0.8620 0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77981.79912816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01544502
PAW double counting = 82189.40983003 -81792.84193645
entropy T*S EENTRO = 0.01160517
eigenvalues EBANDS = -5218.33249456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18790000 eV
energy without entropy = -846.19950517 energy(sigma->0) = -846.19176839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3254208E-05 (-0.1099337E-06)
number of electron 560.0000120 magnetization
augmentation part 41.6922507 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.63160796
-Hartree energ DENC = -77981.79470867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01545876
PAW double counting = 82189.87634526 -81793.30842972
entropy T*S EENTRO = 0.01160517
eigenvalues EBANDS = -5218.33695300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18790325 eV
energy without entropy = -846.19950842 energy(sigma->0) = -846.19177164
--------------------------------------------------------------------------------------------------------
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 -90.2087 2 -90.2478 3 -90.0627 4 -89.9878 5 -89.9258
6 -90.2124 7 -90.2596 8 -90.0977 9 -90.1919 10 -90.0598
11 -89.9671 12 -90.2902 13 -90.2020 14 -90.1540 15 -90.3534
16 -90.2245 17 -90.9454 18 -90.0010 19 -90.2636 20 -90.1812
21 -90.2620 22 -90.1407 23 -90.1209 24 -90.3833 25 -89.9858
26 -90.4237 27 -90.1788 28 -91.1065 29 -90.5748 30 -90.3318
31 -90.1917 32 -75.4996 33 -76.1885 34 -76.1207 35 -75.9002
36 -76.5116 37 -76.0031 38 -76.1145 39 -75.7511 40 -76.0743
41 -76.1804 42 -76.0816 43 -75.6012 44 -76.1198 45 -76.1547
46 -76.1212 47 -76.4594 48 -75.5244 49 -75.8777 50 -76.0745
51 -76.0394 52 -76.4950 53 -76.1052 54 -76.1299 55 -76.0828
56 -76.0657 57 -76.1999 58 -76.0653 59 -76.2251 60 -76.0503
61 -76.0088 62 -76.3196 63 -75.5298 64 -76.3795 65 -76.1026
66 -76.6957 67 -76.5579 68 -76.3083 69 -76.0814 70 -76.3630
71 -76.0834 72 -76.1837 73 -76.0658 74 -76.3643 75 -76.1880
76 -76.4489 77 -76.2165 78 -76.1046 79 -75.5524 80 -75.9871
81 -76.0630 82 -76.3164 83 -76.5548 84 -76.1128 85 -76.1241
86 -76.6834 87 -76.0647 88 -76.3540 89 -76.0521 90 -76.3080
91 -76.0985 92 -75.6998 93 -76.1167 94 -76.6769 95 -75.9595
96 -76.2336 97 -76.0559 98 -76.1525 99 -75.9387 100 -75.0198
101 -75.8379 102 -38.9869 103 -40.7334 104 -39.0254 105 -40.7096
106 -38.9986 107 -40.7687 108 -39.0299 109 -40.7693 110 -40.2168
111 -40.1610 112 -40.3685 113 -40.0130 114 -40.0015 115 -39.5164
116 -40.1349 117 -40.0407
E-fermi : -1.6744 XC(G=0): -6.1285 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7784 2.00000
3 -21.6934 2.00000
4 -21.5856 2.00000
5 -21.5412 2.00000
6 -21.4821 2.00000
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255 -3.0701 2.00000
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258 -3.0340 2.00000
259 -3.0067 2.00000
260 -2.9810 2.00000
261 -2.9701 2.00000
262 -2.9574 2.00000
263 -2.9295 2.00000
264 -2.9213 2.00000
265 -2.8369 2.00000
266 -2.8248 2.00000
267 -2.7803 2.00000
268 -2.7686 2.00000
269 -2.7677 2.00000
270 -2.7265 2.00000
271 -2.6969 2.00000
272 -2.6304 2.00000
273 -2.6051 2.00000
274 -2.5987 2.00000
275 -2.5590 2.00000
276 -2.5260 2.00000
277 -2.5167 2.00000
278 -2.4614 2.00000
279 -2.3641 2.00001
280 -1.8449 2.00455
281 2.6978 -0.00000
282 3.0852 -0.00000
283 3.6722 0.00000
284 4.1026 0.00000
285 4.3613 0.00000
286 4.3891 0.00000
287 4.4811 0.00000
288 4.6223 0.00000
289 4.7107 0.00000
290 4.8731 0.00000
291 4.9704 0.00000
292 5.0870 0.00000
293 5.1691 0.00000
294 5.2395 0.00000
295 5.2686 0.00000
296 5.3578 0.00000
297 5.3822 0.00000
298 5.4417 0.00000
299 5.5482 0.00000
300 5.5629 0.00000
301 5.6680 0.00000
302 5.7332 0.00000
303 5.7724 0.00000
304 5.8843 0.00000
305 5.9000 0.00000
306 5.9699 0.00000
307 6.0202 0.00000
308 6.0679 0.00000
309 6.1498 0.00000
310 6.2059 0.00000
311 6.2218 0.00000
312 6.2534 0.00000
313 6.3385 0.00000
314 6.3527 0.00000
315 6.3741 0.00000
316 6.4165 0.00000
317 6.4462 0.00000
318 6.4860 0.00000
319 6.5039 0.00000
320 6.5543 0.00000
321 6.5814 0.00000
322 6.6170 0.00000
323 6.6260 0.00000
324 6.6673 0.00000
325 6.7025 0.00000
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327 6.7596 0.00000
328 6.7844 0.00000
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330 6.8447 0.00000
331 6.8628 0.00000
332 6.8942 0.00000
333 6.9155 0.00000
334 6.9588 0.00000
335 6.9898 0.00000
336 7.0001 0.00000
337 7.0568 0.00000
338 7.0838 0.00000
339 7.1091 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7650 2.00000
3 -21.6895 2.00000
4 -21.6180 2.00000
5 -21.5469 2.00000
6 -21.5241 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.389 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000
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-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.075 -0.081 -0.006 -0.033
-7.078 3.882 -0.117 -0.005 -0.042 0.047 0.003 0.019
0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.976 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57471.72190 57313.45702-68786.73571 -8.71052 339.65576 -124.37561
Hartree 67524.01815 67089.15510-56631.34953 28.90214 330.82312 -26.85590
E(xc) -2610.95735 -2609.44035 -2610.60536 0.76155 -0.14645 -0.28770
Local ************************117526.30100 3.56381 -672.63934 109.37457
n-local -804.37588 -796.52298 -781.85077 -9.75306 -0.86981 -4.49154
augment 336.83049 331.80615 329.29868 -0.29840 0.23918 3.11901
Kinetic 10551.75263 10470.10322 10429.24303 -6.19228 3.09486 47.02546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8178497 -26.6161048 -42.1014618 8.2732447 0.1573248 3.5083031
in kB -12.1129156 -19.1700269 -30.3232258 5.9587353 0.1133118 2.5268259
external PRESSURE = -20.5353894 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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0.920E+02 -.157E+03 -.705E+03 -.104E+03 0.183E+03 0.681E+03 0.117E+02 -.260E+02 0.240E+02 -.281E-03 0.294E-04 0.736E-03
-.106E+03 0.729E+02 -.919E+03 0.919E+02 -.978E+02 0.942E+03 0.139E+02 0.248E+02 -.230E+02 0.383E-03 -.316E-03 0.431E-03
0.160E+03 -.110E+03 -.874E+03 -.191E+03 0.111E+03 0.860E+03 0.311E+02 -.195E+01 0.129E+02 -.106E-03 -.491E-03 0.216E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.496E-04 0.108E-03 0.427E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.823E-04 -.121E-03 0.474E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.538E-04 0.114E-03 0.586E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.790E-04 0.492E-04 0.535E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.635E-04 0.119E-03 0.415E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.651E-05 -.112E-03 0.497E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.508E-04 0.106E-03 0.102E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.223E-04 0.404E-04 0.669E-04
-.311E+02 0.432E+02 -.292E+02 0.365E+02 -.467E+02 0.248E+02 -.544E+01 0.353E+01 0.439E+01 0.128E-03 -.763E-04 0.162E-04
0.463E+02 0.545E+02 -.936E+02 -.521E+02 -.592E+02 0.903E+02 0.576E+01 0.464E+01 0.343E+01 0.238E-04 0.123E-03 0.132E-03
0.508E+02 -.751E+02 -.146E+03 -.561E+02 0.815E+02 0.146E+03 0.531E+01 -.632E+01 0.456E+00 0.886E-04 -.567E-04 0.632E-04
-.248E+02 0.752E+02 -.160E+03 0.272E+02 -.829E+02 0.161E+03 -.241E+01 0.772E+01 -.368E+00 -.978E-04 0.690E-04 0.175E-03
0.304E+02 -.622E+00 -.196E+03 -.346E+02 -.224E+01 0.202E+03 0.427E+01 0.291E+01 -.629E+01 -.342E-04 -.209E-04 0.112E-03
-.873E+02 -.378E+02 -.148E+03 0.950E+02 0.417E+02 0.147E+03 -.748E+01 -.391E+01 0.301E+00 0.166E-03 -.194E-04 0.349E-04
-.195E+02 -.328E+02 -.194E+03 0.238E+02 0.343E+02 0.202E+03 -.376E+01 -.162E+01 -.780E+01 0.336E-04 -.729E-04 0.777E-05
0.522E+02 -.668E+02 -.192E+03 -.543E+02 0.697E+02 0.198E+03 0.202E+01 -.310E+01 -.643E+01 0.110E-04 -.801E-04 -.265E-04
-----------------------------------------------------------------------------------------------
-.980E+02 -.778E+02 0.626E+02 0.938E-12 0.355E-12 0.466E-11 0.980E+02 0.779E+02 -.626E+02 0.222E-02 -.407E-02 0.336E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.008580 0.089977 0.147091
3.60745 1.20693 7.19747 -0.075275 -0.057074 0.000949
2.94605 0.86661 14.27290 -0.029841 -0.024029 -0.061788
0.94443 3.87244 3.50819 -0.012202 -0.033952 0.050867
0.87618 3.72096 10.83849 -0.224476 0.428560 -0.579883
3.39064 3.61268 5.35788 -0.005555 0.016509 -0.005202
3.33880 3.37204 12.55586 -0.153053 0.066892 0.314861
1.22142 6.14950 8.95038 -0.113831 -0.207075 0.287910
3.66488 6.08197 7.18600 -0.021270 0.005188 0.119409
3.14060 5.77678 14.40568 -0.158177 0.012973 -0.156988
1.07195 8.73013 3.43572 0.003045 -0.002246 0.048742
0.82611 8.53496 10.86184 0.251499 -0.164758 0.021976
3.47007 8.49364 5.35472 -0.006870 -0.041599 -0.007283
3.34062 8.19526 12.62638 -0.079207 -0.064798 0.108735
6.05402 1.68671 9.06180 0.035169 -0.046954 -0.141019
8.43817 0.96283 7.22206 0.076411 -0.018813 -0.027849
7.88703 1.21430 14.47450 0.067445 0.004142 0.005087
5.77992 3.59475 3.48153 0.052385 -0.013687 0.062293
5.81259 4.13731 10.80144 -0.190107 0.850364 -0.209837
8.21829 3.38571 5.37797 0.024616 0.041596 -0.005408
8.13433 3.44561 12.55930 0.006835 0.015725 0.036982
6.12592 6.61369 9.02469 -0.054165 -0.057808 0.183114
8.50051 5.89070 7.14882 0.062755 0.032793 0.102023
7.91587 6.42470 15.31775 -0.112017 -0.044034 0.007419
5.85112 8.47203 3.45956 0.038870 0.000075 0.079081
5.71534 9.01134 10.85393 0.344131 -0.660892 0.545428
8.31669 8.28469 5.30648 -0.000469 0.006212 -0.029646
8.15090 8.33864 12.78242 0.043035 0.024726 -0.005288
9.38236 3.78656 15.25277 0.021552 -0.052802 -0.009186
5.24175 2.21444 15.27523 0.013202 0.149254 0.071313
5.62601 5.00863 16.77981 0.360946 -0.049108 0.351365
0.66226 0.16681 2.42295 -0.009896 -0.011611 -0.010693
0.75887 0.29854 10.27441 -0.099325 0.015794 -0.089935
2.90234 2.36454 6.28998 0.001893 0.025777 -0.000849
2.93964 1.81398 12.93330 0.032094 0.004522 -0.059240
1.46938 2.63659 2.52250 0.010073 0.029578 -0.017680
1.48663 2.71351 9.72389 -0.016942 -0.192783 -0.138447
4.03951 4.78911 6.27773 0.020673 -0.093701 -0.044515
3.44268 4.26920 13.92228 0.004978 0.159509 0.169081
4.49760 3.02877 4.31449 0.042061 -0.020784 -0.026451
4.33448 3.67200 11.26242 -0.326921 -0.682914 1.013210
2.13493 4.26225 4.55615 -0.054088 0.021848 -0.016818
1.90302 3.96686 12.03101 0.040745 -0.051598 -0.019873
2.56977 0.70314 8.34894 0.045343 -0.004981 -0.052607
1.46281 0.70374 14.93722 0.045451 -0.049601 -0.098219
0.10127 1.42851 7.87645 -0.048991 0.020615 -0.063239
8.74533 2.25097 15.42833 -0.050308 0.056632 -0.021358
0.45962 5.08884 2.57202 -0.005388 -0.000454 -0.002930
0.65559 5.15467 10.10537 -0.258951 0.179132 -0.474674
2.96912 7.25033 6.28584 -0.016116 0.067562 -0.046285
3.68040 6.71102 13.17768 -0.075319 -0.022711 0.083115
1.58035 7.44972 2.50044 0.007697 -0.013930 -0.014614
1.36834 7.60243 9.65692 -0.026281 0.109213 -0.008088
4.07443 9.68731 6.28742 0.020539 -0.047158 -0.014501
3.65445 9.20714 13.85972 -0.071185 -0.025200 0.015427
4.60886 7.90561 4.34981 0.031195 0.003398 -0.012206
4.25067 8.49844 11.33230 0.338578 0.157025 -0.406801
2.24022 9.12930 4.50392 -0.039359 0.024718 -0.012507
1.78861 8.42201 12.17424 0.054518 0.031870 0.037549
2.66471 5.64461 8.39878 0.073541 0.021485 -0.101523
0.24468 6.27738 7.66230 -0.026546 0.060370 -0.109125
8.97089 5.25773 15.91262 0.098283 -0.017420 -0.037780
5.40179 9.64412 2.45033 0.005073 -0.013360 -0.020170
5.57307 0.80063 10.34514 0.074898 -0.030930 0.206922
7.93010 1.91788 6.01076 -0.028937 0.041127 0.002744
7.61854 1.96249 13.03428 -0.018550 0.025158 0.023413
6.30340 2.32626 2.53849 -0.015367 0.014208 -0.014432
6.38445 3.18246 9.61212 0.063477 -0.082993 0.149144
8.53081 4.35370 6.64493 -0.010888 -0.108073 -0.073418
8.96517 4.17996 13.72449 -0.024090 0.033689 0.065308
9.46665 3.22759 4.35691 0.072181 -0.026143 -0.038024
9.18737 3.20005 11.41404 1.112319 -0.343679 -1.794799
6.94432 3.96806 4.55966 -0.063731 0.016157 -0.024087
6.85042 4.26173 12.04769 0.040897 -0.017168 0.043379
7.35881 0.96868 8.43178 -0.075149 0.022520 0.041819
6.47164 1.07825 15.30471 0.049161 -0.128583 0.011141
4.91743 1.83061 7.91856 0.047740 0.009717 0.045549
3.81419 1.47500 15.51895 -0.044835 0.028367 0.042653
5.36508 4.78358 2.47861 -0.008296 0.009779 -0.039466
5.69316 5.66081 10.26478 -0.217857 0.071438 -0.378452
8.01512 6.79763 5.89224 -0.032630 0.056303 -0.035229
8.07720 7.00256 13.75678 -0.007399 -0.005420 -0.050139
6.34351 7.18914 2.52059 0.008051 0.007672 -0.017822
6.28342 8.11344 9.62901 -0.020153 0.094948 -0.110630
8.63301 9.22321 6.59846 0.008111 -0.044401 -0.018439
8.57023 9.53834 13.93977 -0.012538 0.059697 -0.003792
9.56397 8.15141 4.28599 0.080855 -0.023371 -0.025653
9.09184 8.09275 11.38789 -0.984742 0.336749 2.088435
7.04670 8.88143 4.49138 -0.079885 0.045178 -0.042477
6.71802 8.83940 12.16141 0.044070 -0.021891 0.052219
7.52852 6.07982 8.43060 -0.006757 -0.014582 -0.047313
6.45298 5.74425 15.51240 -0.220701 0.137571 0.041171
5.03364 6.65883 7.83177 -0.021521 0.016741 -0.088145
3.99917 5.85451 15.82172 -0.136773 0.058575 -0.167782
5.33332 3.44232 16.30850 -0.108243 0.101999 -0.039746
5.26670 2.68169 13.68572 -0.110331 0.059036 -0.048805
8.14380 7.64737 16.38979 0.051284 0.032218 0.032729
1.16950 3.59103 15.76502 -0.017071 0.033317 -0.006055
1.63569 6.34106 14.71702 0.116022 -0.097087 0.041476
6.80930 4.72004 17.93944 0.139074 -0.065241 0.093055
4.57991 5.71813 17.95257 -0.201284 -0.178898 -0.702576
0.96997 1.11061 2.51920 0.001912 -0.015722 -0.006092
1.91101 2.92067 1.70578 0.006045 -0.015838 0.006896
0.89969 5.98315 2.57297 0.006748 0.002407 -0.000353
2.01151 7.69841 1.66639 -0.001949 -0.011484 0.024530
5.73694 0.83651 2.53741 0.005178 -0.010931 -0.021208
6.67964 2.59178 1.68331 0.003222 -0.010871 0.008711
5.73957 5.70577 2.54378 0.014183 0.012563 -0.001231
6.73312 7.44186 1.66745 0.008926 -0.018047 0.018329
5.95965 2.22520 13.15818 0.008645 0.021592 0.019142
0.78709 0.14804 14.50188 -0.040660 0.016395 0.036030
7.50690 8.37733 16.30942 0.052838 0.073310 0.071012
1.44036 2.64854 15.79562 -0.003834 0.067451 0.001245
1.14409 5.97379 15.47791 0.032143 0.043837 -0.065758
7.65568 5.18060 17.88113 0.212383 0.026684 -0.128987
5.00305 5.88889 18.79385 0.478009 -0.109218 0.579677
3.70563 6.28139 16.67852 -0.128122 -0.142037 -0.458340
-----------------------------------------------------------------------------------
total drift: 0.055857 0.035927 0.013834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1879032511 eV
energy without entropy= -846.1995084217 energy(sigma->0) = -846.19177164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.477 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.977 0.494 2.097
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.522 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.037
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.938 0.463 2.020
25 0.629 0.983 0.500 2.112
26 0.616 0.968 0.504 2.089
27 0.617 0.981 0.518 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.955 0.474 2.052
30 0.622 0.969 0.492 2.083
31 0.593 0.883 0.431 1.906
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.003 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.983 0.005 4.222
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.968 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.237 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.989 0.006 4.232
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.198
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.239 2.956 0.006 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.975 0.007 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.963 0.004 4.196
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 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.951 0.005 4.194
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.238 2.972 0.006 4.215
93 1.231 3.007 0.005 4.242
94 1.236 2.990 0.008 4.234
95 1.227 2.994 0.004 4.226
96 1.245 2.980 0.010 4.236
97 1.245 2.952 0.011 4.208
98 1.245 2.957 0.011 4.212
99 1.244 2.958 0.010 4.212
100 1.243 2.958 0.010 4.210
101 1.245 2.953 0.011 4.209
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 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.159 0.006 0.000 0.165
117 0.138 0.006 0.000 0.144
--------------------------------------------------
tot 108.08 239.24 16.06 363.38
total amount of memory used by VASP MPI-rank0 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1070.481
User time (sec): 878.259
System time (sec): 192.222
Elapsed time (sec): 1070.462
Maximum memory used (kb): 945108.
Average memory used (kb): N/A
Minor page faults: 304678
Major page faults: 0
Voluntary context switches: 21777