./iterations/neb0_image06_iter17_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 01:00:00
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 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 35 1.66 39 1.66 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.596 0.617- 39 1.62 99 1.63 51 1.64 94 1.71
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 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 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 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.656 0.652- 97 1.64 92 1.66 82 1.67 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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.216 0.651- 95 1.63 78 1.63 96 1.66 76 1.68
31 0.576 0.515 0.714- 100 1.70 95 1.73 92 1.74 101 2.03 94 2.13
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 0.303 0.187 0.552- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.441 0.596- 10 1.62 7 1.66
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.563- 14 1.62 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.927 0.540 0.679- 29 1.67 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 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.148 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 0.832 0.719 0.586- 28 1.65 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.665 0.577 0.655- 24 1.66 31 1.74
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.400 0.619 0.683- 117 0.95 10 1.71 31 2.13
95 0.561 0.344 0.695- 30 1.63 31 1.73
96 0.542 0.271 0.584- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.165 0.647 0.625- 114 0.98 10 1.63
100 0.695 0.478 0.765- 115 0.98 31 1.70
101 0.462 0.618 0.772- 116 1.01 31 2.03
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.615 0.229 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.117 0.614 0.659- 99 0.98
115 0.784 0.523 0.769- 100 0.98
116 0.509 0.598 0.810- 101 1.01
117 0.380 0.661 0.718- 94 0.95
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
0.302944370 0.088402030 0.608973560
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342929580 0.348350640 0.537023880
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323334740 0.596471760 0.617492200
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342645140 0.839894310 0.539000810
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813766920 0.121784190 0.616749680
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834875630 0.353187420 0.536083420
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.816105690 0.656105720 0.651679860
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838195080 0.856035270 0.544865020
0.964618550 0.387433930 0.650742940
0.543246920 0.216243240 0.650808440
0.576133650 0.514679520 0.713709930
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303205640 0.187411260 0.552406740
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357135550 0.441455370 0.596225330
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195382130 0.406743230 0.513932790
0.263719420 0.072158670 0.356370560
0.151207620 0.072188340 0.637316560
0.010392970 0.146599630 0.336202620
0.896372800 0.230643770 0.658121330
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376748380 0.687148700 0.562811290
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374572510 0.943842390 0.591605850
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183832870 0.865378510 0.519625630
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.926550220 0.539917030 0.678693910
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783391140 0.200200050 0.555952210
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919434340 0.428736680 0.585901610
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702775070 0.436230610 0.514442410
0.755190000 0.099409530 0.359906590
0.668025150 0.096932670 0.651041730
0.504645980 0.187864810 0.338000330
0.392940410 0.148320620 0.662474730
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832378350 0.718504550 0.585553110
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886152230 0.978274920 0.593522050
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690165450 0.907327560 0.519165940
0.772605710 0.623934630 0.359856240
0.664919200 0.577450770 0.654713630
0.516571310 0.683355240 0.334295690
0.399704800 0.618968310 0.682552500
0.560943470 0.343928080 0.695109190
0.542067240 0.270742900 0.583744940
0.829963670 0.780097350 0.698933260
0.121337340 0.365912130 0.672944070
0.165031440 0.646601790 0.625407130
0.694913470 0.478443320 0.764564550
0.462041430 0.617613650 0.772052090
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
0.614818910 0.228657310 0.560469020
0.081633030 0.015210400 0.618974310
0.768140920 0.857977280 0.695011950
0.148142150 0.268926970 0.674443830
0.116669750 0.614002970 0.659267720
0.784268090 0.523196970 0.769143250
0.508911810 0.598166480 0.809751060
0.379556810 0.660873780 0.717964610
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
0.30294437 0.08840203 0.60897356
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34292958 0.34835064 0.53702388
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32333474 0.59647176 0.61749220
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34264514 0.83989431 0.53900081
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81376692 0.12178419 0.61674968
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83487563 0.35318742 0.53608342
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81610569 0.65610572 0.65167986
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83819508 0.85603527 0.54486502
0.96461855 0.38743393 0.65074294
0.54324692 0.21624324 0.65080844
0.57613365 0.51467952 0.71370993
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30320564 0.18741126 0.55240674
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35713555 0.44145537 0.59622533
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19538213 0.40674323 0.51393279
0.26371942 0.07215867 0.35637056
0.15120762 0.07218834 0.63731656
0.01039297 0.14659963 0.33620262
0.89637280 0.23064377 0.65812133
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37674838 0.68714870 0.56281129
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37457251 0.94384239 0.59160585
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18383287 0.86537851 0.51962563
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92655022 0.53991703 0.67869391
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78339114 0.20020005 0.55595221
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91943434 0.42873668 0.58590161
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70277507 0.43623061 0.51444241
0.75519000 0.09940953 0.35990659
0.66802515 0.09693267 0.65104173
0.50464598 0.18786481 0.33800033
0.39294041 0.14832062 0.66247473
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83237835 0.71850455 0.58555311
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88615223 0.97827492 0.59352205
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69016545 0.90732756 0.51916594
0.77260571 0.62393463 0.35985624
0.66491920 0.57745077 0.65471363
0.51657131 0.68335524 0.33429569
0.39970480 0.61896831 0.68255250
0.56094347 0.34392808 0.69510919
0.54206724 0.27074290 0.58374494
0.82996367 0.78009735 0.69893326
0.12133734 0.36591213 0.67294407
0.16503144 0.64660179 0.62540713
0.69491347 0.47844332 0.76456455
0.46204143 0.61761365 0.77205209
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
0.61481891 0.22865731 0.56046902
0.08163303 0.01521040 0.61897431
0.76814092 0.85797728 0.69501195
0.14814215 0.26892697 0.67444383
0.11666975 0.61400297 0.65926772
0.78426809 0.52319697 0.76914325
0.50891181 0.59816648 0.80975106
0.37955681 0.66087378 0.71796461
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95198688 0.86141767 14.26683769
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34161556 3.39444011 12.58122361
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15067717 5.81221170 14.46640966
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33884389 8.18419892 12.62753850
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92960527 1.18670412 14.44901414
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13529530 3.44157124 12.55919082
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.95239500 6.39330409 15.26734722
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16764108 8.34148160 12.76492333
9.39955183 3.77528019 15.24539736
5.29357183 2.10714333 15.24693187
5.61403065 5.01520194 16.72056785
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95453278 1.82619529 12.94160833
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48004308 4.30168239 13.96817624
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90386600 3.96343619 12.04025295
2.56976642 0.70313717 8.34893544
1.47341544 0.70342629 14.93084843
0.10127243 1.42851371 7.87644740
8.73454340 2.24746670 15.41825592
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67115677 6.69579682 13.18536280
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64995440 9.19710228 13.85995254
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79132631 8.43252512 12.17362298
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.02860184 5.26112431 15.90022374
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63361395 1.95081335 13.02467047
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95926243 4.17774741 13.72631543
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84806517 4.25077066 12.05219216
7.35881302 0.96867827 8.43177642
6.50945083 0.94454295 15.25239732
4.91743192 1.83061483 7.91856357
3.82893710 1.44528358 15.52024598
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11096100 7.00133826 13.71815088
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63495090 9.53262387 13.90484466
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72519300 8.84129009 12.16285351
7.52851727 6.07981869 8.43059684
6.47918546 5.62686509 15.33842142
5.03363615 6.65883213 7.83177245
3.89485148 6.03142528 15.99062155
5.46601267 3.35134527 16.28479567
5.28207665 2.63820546 13.67578966
8.08743159 7.60151821 16.37438476
1.18234987 3.56556489 15.76551833
1.60811916 6.30069475 14.65183811
6.77145922 4.66210481 17.91197362
4.50227955 6.01822504 18.08738931
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
5.99099220 2.22811000 13.13048885
0.79545837 0.14821500 14.50113206
7.48501093 8.36040517 16.28251756
1.44354452 2.62051045 15.80065423
1.13686738 5.98304142 15.44511318
7.64215923 5.09819870 18.01924194
4.95899953 5.82872559 18.97058871
3.69852301 6.43976559 16.82024513
--------------------------------------------------------------------------------------------------------
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 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4227137E+04 (-0.2384842E+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 = 45923.11519608
-Hartree energ DENC = -76051.16115186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12945147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01521225
eigenvalues EBANDS = -1917.02164409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.13698025 eV
energy without entropy = 4227.12176801 energy(sigma->0) = 4227.13190950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4653187E+04 (-0.4556548E+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 = 45923.11519608
-Hartree energ DENC = -76051.16115186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12945147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02124801
eigenvalues EBANDS = -6570.21446123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.04980113 eV
energy without entropy = -426.07104914 energy(sigma->0) = -426.05688380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5144402E+03 (-0.5120937E+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 = 45923.11519608
-Hartree energ DENC = -76051.16115186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12945147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01195991
eigenvalues EBANDS = -7084.64541923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.49004723 eV
energy without entropy = -940.50200714 energy(sigma->0) = -940.49403387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1237438E+02 (-0.1232703E+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 = 45923.11519608
-Hartree energ DENC = -76051.16115186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12945147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01193268
eigenvalues EBANDS = -7097.01976814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.86442338 eV
energy without entropy = -952.87635605 energy(sigma->0) = -952.86840093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4077305E+00 (-0.4071855E+00)
number of electron 560.0000436 magnetization
augmentation part 51.8571135 magnetization
Broyden mixing:
rms(total) = 0.80736E+01 rms(broyden)= 0.80680E+01
rms(prec ) = 0.83871E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -76051.16115186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12945147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191938
eigenvalues EBANDS = -7097.42748531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.27215384 eV
energy without entropy = -953.28407322 energy(sigma->0) = -953.27612697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077692E+03 (-0.4707706E+02)
number of electron 560.0000367 magnetization
augmentation part 42.1640431 magnetization
Broyden mixing:
rms(total) = 0.37332E+01 rms(broyden)= 0.37309E+01
rms(prec ) = 0.37659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
1.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77359.23368501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.80800269
PAW double counting = 45607.11979483 -45210.32872387
entropy T*S EENTRO = 0.01196647
eigenvalues EBANDS = -5741.71267406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.50295188 eV
energy without entropy = -845.51491835 energy(sigma->0) = -845.50694070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4242465E+00 (-0.1431170E+01)
number of electron 560.0000365 magnetization
augmentation part 41.5212198 magnetization
Broyden mixing:
rms(total) = 0.14564E+01 rms(broyden)= 0.14562E+01
rms(prec ) = 0.14846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
1.2701 1.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77565.17327680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.45676744
PAW double counting = 64731.10813034 -64333.86654070
entropy T*S EENTRO = 0.01253665
eigenvalues EBANDS = -5546.44868936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07870536 eV
energy without entropy = -845.09124200 energy(sigma->0) = -845.08288424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3348265E+00 (-0.9268507E-01)
number of electron 560.0000366 magnetization
augmentation part 41.7152518 magnetization
Broyden mixing:
rms(total) = 0.60122E+00 rms(broyden)= 0.60120E+00
rms(prec ) = 0.61876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
1.0819 1.0819 2.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77667.23359316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.42349852
PAW double counting = 74480.73564437 -74083.55931442
entropy T*S EENTRO = 0.01285840
eigenvalues EBANDS = -5447.95533968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.74387890 eV
energy without entropy = -844.75673730 energy(sigma->0) = -844.74816503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5377225E-01 (-0.4207393E-01)
number of electron 560.0000365 magnetization
augmentation part 41.6494827 magnetization
Broyden mixing:
rms(total) = 0.87628E-01 rms(broyden)= 0.87583E-01
rms(prec ) = 0.99521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
2.5105 1.3631 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77797.48577534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.24923857
PAW double counting = 82266.30686540 -81869.65211085
entropy T*S EENTRO = 0.01266566
eigenvalues EBANDS = -5322.95335715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69010665 eV
energy without entropy = -844.70277231 energy(sigma->0) = -844.69432853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2023449E-02 (-0.6776690E-02)
number of electron 560.0000365 magnetization
augmentation part 41.6086848 magnetization
Broyden mixing:
rms(total) = 0.57303E-01 rms(broyden)= 0.57270E-01
rms(prec ) = 0.67363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
2.5572 1.6663 1.0196 1.0196 0.7229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77822.92954854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78791352
PAW double counting = 81814.33832680 -81417.65497629
entropy T*S EENTRO = 0.01226295
eigenvalues EBANDS = -5298.07442871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68808320 eV
energy without entropy = -844.70034615 energy(sigma->0) = -844.69217085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.4651091E-02 (-0.7348910E-03)
number of electron 560.0000365 magnetization
augmentation part 41.6190141 magnetization
Broyden mixing:
rms(total) = 0.31658E-01 rms(broyden)= 0.31654E-01
rms(prec ) = 0.42486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.4925 2.2405 1.0187 1.0187 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77837.93591439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.95384705
PAW double counting = 81613.41322231 -81216.64489151
entropy T*S EENTRO = 0.01232467
eigenvalues EBANDS = -5283.31438730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68343211 eV
energy without entropy = -844.69575678 energy(sigma->0) = -844.68754033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4052810E-02 (-0.7079877E-03)
number of electron 560.0000365 magnetization
augmentation part 41.6193982 magnetization
Broyden mixing:
rms(total) = 0.12457E-01 rms(broyden)= 0.12444E-01
rms(prec ) = 0.23271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
2.9594 2.5107 1.1453 1.1453 0.9191 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77857.72933729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09816422
PAW double counting = 81304.51825569 -80907.68377239
entropy T*S EENTRO = 0.01243309
eigenvalues EBANDS = -5263.72748968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67937930 eV
energy without entropy = -844.69181239 energy(sigma->0) = -844.68352366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3887065E-04 (-0.4231939E-03)
number of electron 560.0000365 magnetization
augmentation part 41.6243266 magnetization
Broyden mixing:
rms(total) = 0.13845E-01 rms(broyden)= 0.13838E-01
rms(prec ) = 0.18857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
3.0473 2.5283 1.1018 1.1018 1.1560 1.1560 0.8763 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77874.78514845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19685922
PAW double counting = 81202.05693345 -80805.17119438
entropy T*S EENTRO = 0.01234119
eigenvalues EBANDS = -5246.82157627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67941817 eV
energy without entropy = -844.69175936 energy(sigma->0) = -844.68353190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2726564E-02 (-0.2750089E-03)
number of electron 560.0000365 magnetization
augmentation part 41.6227531 magnetization
Broyden mixing:
rms(total) = 0.97420E-02 rms(broyden)= 0.97337E-02
rms(prec ) = 0.13472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
3.2308 2.5218 1.5919 1.0677 0.8842 0.9918 0.9918 0.9756 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77883.16919243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.22651667
PAW double counting = 81254.46249934 -80857.58063504
entropy T*S EENTRO = 0.01230346
eigenvalues EBANDS = -5238.46600379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68214473 eV
energy without entropy = -844.69444819 energy(sigma->0) = -844.68624589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3262689E-02 (-0.6237405E-04)
number of electron 560.0000365 magnetization
augmentation part 41.6218623 magnetization
Broyden mixing:
rms(total) = 0.45971E-02 rms(broyden)= 0.45944E-02
rms(prec ) = 0.75160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
4.9317 2.7997 2.4829 1.0292 1.0292 1.0866 1.0866 0.8740 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77891.28888557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25425823
PAW double counting = 81304.57914503 -80907.69785658
entropy T*S EENTRO = 0.01232333
eigenvalues EBANDS = -5230.37675892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68540742 eV
energy without entropy = -844.69773075 energy(sigma->0) = -844.68951520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4256906E-02 (-0.9883848E-04)
number of electron 560.0000365 magnetization
augmentation part 41.6202212 magnetization
Broyden mixing:
rms(total) = 0.40163E-02 rms(broyden)= 0.40131E-02
rms(prec ) = 0.46656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7529
5.6642 2.8069 2.4916 1.0314 1.0314 1.3369 1.0285 1.0285 1.0506 0.9061
0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77900.68048694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27577439
PAW double counting = 81364.00133663 -80967.12673007
entropy T*S EENTRO = 0.01233369
eigenvalues EBANDS = -5221.00425910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68966433 eV
energy without entropy = -844.70199802 energy(sigma->0) = -844.69377556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1422106E-02 (-0.3807992E-04)
number of electron 560.0000365 magnetization
augmentation part 41.6197901 magnetization
Broyden mixing:
rms(total) = 0.25084E-02 rms(broyden)= 0.25051E-02
rms(prec ) = 0.29454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
5.9810 2.8066 2.4761 1.6333 1.0366 1.0366 1.0135 1.0135 0.9802 0.9802
0.8555 0.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77902.06921179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27359280
PAW double counting = 81343.55243104 -80946.67888461
entropy T*S EENTRO = 0.01233239
eigenvalues EBANDS = -5219.61371333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69108643 eV
energy without entropy = -844.70341883 energy(sigma->0) = -844.69519723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.5057933E-03 (-0.2815091E-05)
number of electron 560.0000365 magnetization
augmentation part 41.6200261 magnetization
Broyden mixing:
rms(total) = 0.19057E-02 rms(broyden)= 0.19055E-02
rms(prec ) = 0.22540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7603
6.5410 2.8182 2.5305 2.0501 1.0665 1.0665 1.0634 1.0634 0.9545 0.9193
0.9193 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77902.45434670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27018473
PAW double counting = 81334.91138869 -80938.03748583
entropy T*S EENTRO = 0.01232724
eigenvalues EBANDS = -5219.22602743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69159223 eV
energy without entropy = -844.70391946 energy(sigma->0) = -844.69570131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6404880E-03 (-0.4596657E-05)
number of electron 560.0000365 magnetization
augmentation part 41.6205208 magnetization
Broyden mixing:
rms(total) = 0.79012E-03 rms(broyden)= 0.78913E-03
rms(prec ) = 0.10028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8153
7.3281 3.2590 2.5908 2.3846 1.0025 1.0025 1.0807 1.0807 1.0626 1.0626
0.9528 0.9528 0.8273 0.8273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77902.84216572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26513549
PAW double counting = 81329.84233152 -80932.96841868
entropy T*S EENTRO = 0.01232549
eigenvalues EBANDS = -5218.83380788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69223272 eV
energy without entropy = -844.70455820 energy(sigma->0) = -844.69634121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.2306488E-03 (-0.2193925E-05)
number of electron 560.0000365 magnetization
augmentation part 41.6205668 magnetization
Broyden mixing:
rms(total) = 0.61795E-03 rms(broyden)= 0.61737E-03
rms(prec ) = 0.72027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8503
7.7836 3.5419 2.7128 2.4229 1.4203 0.9880 0.9880 1.1360 1.1360 1.0237
1.0237 0.8514 0.8514 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77903.01472275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26427297
PAW double counting = 81329.65801490 -80932.78465399
entropy T*S EENTRO = 0.01232743
eigenvalues EBANDS = -5218.66006900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69246336 eV
energy without entropy = -844.70479079 energy(sigma->0) = -844.69657251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8454514E-04 (-0.9019459E-06)
number of electron 560.0000365 magnetization
augmentation part 41.6204967 magnetization
Broyden mixing:
rms(total) = 0.39066E-03 rms(broyden)= 0.39045E-03
rms(prec ) = 0.44889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8545
7.8150 3.9109 2.7641 2.4154 1.8959 1.0161 1.0161 1.1610 1.1610 1.0347
1.0347 0.9485 0.9485 0.8566 0.8466 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77903.02937668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26536715
PAW double counting = 81330.22377637 -80933.34994121
entropy T*S EENTRO = 0.01232926
eigenvalues EBANDS = -5218.64706985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69254791 eV
energy without entropy = -844.70487717 energy(sigma->0) = -844.69665766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3271801E-04 (-0.3739341E-06)
number of electron 560.0000365 magnetization
augmentation part 41.6205233 magnetization
Broyden mixing:
rms(total) = 0.24761E-03 rms(broyden)= 0.24753E-03
rms(prec ) = 0.28234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8656
7.9888 4.2402 2.7987 2.4523 1.8850 1.1992 1.1992 1.0193 1.0193 1.1586
1.1586 0.9652 0.9652 0.9734 0.9734 0.8592 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77902.99852409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26555196
PAW double counting = 81331.23342194 -80934.35909826
entropy T*S EENTRO = 0.01232885
eigenvalues EBANDS = -5218.67862810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69258063 eV
energy without entropy = -844.70490948 energy(sigma->0) = -844.69669024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1258670E-04 (-0.1544239E-06)
number of electron 560.0000365 magnetization
augmentation part 41.6204615 magnetization
Broyden mixing:
rms(total) = 0.13476E-03 rms(broyden)= 0.13469E-03
rms(prec ) = 0.15714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8703
7.9806 4.4631 2.8439 2.4992 1.9732 1.9732 1.1728 1.1728 1.0147 1.0147
1.0977 1.0977 0.9619 0.9619 0.9017 0.8591 0.8389 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77903.00861797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26642659
PAW double counting = 81331.48998536 -80934.61570618
entropy T*S EENTRO = 0.01232811
eigenvalues EBANDS = -5218.66937620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69259321 eV
energy without entropy = -844.70492132 energy(sigma->0) = -844.69670258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4455265E-05 (-0.7491929E-07)
number of electron 560.0000365 magnetization
augmentation part 41.6204615 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45923.11519608
-Hartree energ DENC = -77903.01126725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26668723
PAW double counting = 81331.34645495 -80934.47216537
entropy T*S EENTRO = 0.01232833
eigenvalues EBANDS = -5218.66700262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69259767 eV
energy without entropy = -844.70492600 energy(sigma->0) = -844.69670711
--------------------------------------------------------------------------------------------------------
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 -90.2304 2 -90.2593 3 -90.0805 4 -89.9899 5 -89.9977
6 -90.2199 7 -90.4062 8 -90.1281 9 -90.2075 10 -90.3350
11 -89.9670 12 -90.3274 13 -90.2090 14 -90.2046 15 -90.3663
16 -90.2380 17 -90.9770 18 -90.0027 19 -90.2693 20 -90.1895
21 -90.2871 22 -90.1617 23 -90.1375 24 -90.4903 25 -89.9854
26 -90.4518 27 -90.1864 28 -91.0334 29 -90.6357 30 -90.3855
31 -90.9279 32 -75.4968 33 -76.2107 34 -76.1306 35 -75.9331
36 -76.5103 37 -76.0322 38 -76.1256 39 -75.8408 40 -76.0787
41 -76.1518 42 -76.0866 43 -75.6667 44 -76.1350 45 -76.2096
46 -76.1384 47 -76.5346 48 -75.5238 49 -75.9234 50 -76.0861
51 -76.0822 52 -76.4902 53 -76.1374 54 -76.1393 55 -76.1168
56 -76.0690 57 -76.2275 58 -76.0689 59 -76.2598 60 -76.0717
61 -76.0313 62 -76.3465 63 -75.5256 64 -76.3915 65 -76.1129
66 -76.7397 67 -76.5569 68 -76.3204 69 -76.0944 70 -76.4147
71 -76.0887 72 -76.2238 73 -76.0709 74 -76.3864 75 -76.2028
76 -76.5429 77 -76.2278 78 -76.1343 79 -75.5511 80 -76.0111
81 -76.0743 82 -76.3366 83 -76.5506 84 -76.1363 85 -76.1357
86 -76.7559 87 -76.0687 88 -76.4000 89 -76.0558 90 -76.3049
91 -76.1182 92 -75.7109 93 -76.1347 94 -76.9661 95 -75.8126
96 -76.2182 97 -76.1053 98 -76.1952 99 -75.9626 100 -75.2682
101 -75.1789 102 -38.9845 103 -40.7306 104 -39.0236 105 -40.7015
106 -38.9952 107 -40.7671 108 -39.0277 109 -40.7629 110 -40.1947
111 -40.2239 112 -40.3508 113 -40.0446 114 -40.0310 115 -39.5787
116 -38.8615 117 -40.7530
E-fermi : -1.5943 XC(G=0): -6.1451 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6908 2.00000
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258 -3.0315 2.00000
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263 -2.9442 2.00000
264 -2.9221 2.00000
265 -2.8486 2.00000
266 -2.8206 2.00000
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268 -2.7796 2.00000
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270 -2.7203 2.00000
271 -2.6619 2.00000
272 -2.6468 2.00000
273 -2.6104 2.00000
274 -2.6039 2.00000
275 -2.5605 2.00000
276 -2.5314 2.00000
277 -2.4629 2.00000
278 -2.3784 2.00000
279 -2.1035 2.00188
280 -1.7637 2.00234
281 2.5282 -0.00000
282 3.0747 -0.00000
283 3.3954 -0.00000
284 3.7908 0.00000
285 4.3659 0.00000
286 4.3935 0.00000
287 4.4078 0.00000
288 4.4783 0.00000
289 4.6598 0.00000
290 4.7244 0.00000
291 4.8504 0.00000
292 4.9765 0.00000
293 5.0959 0.00000
294 5.2136 0.00000
295 5.2439 0.00000
296 5.3264 0.00000
297 5.3352 0.00000
298 5.3797 0.00000
299 5.4395 0.00000
300 5.5102 0.00000
301 5.5387 0.00000
302 5.6498 0.00000
303 5.7321 0.00000
304 5.7740 0.00000
305 5.8033 0.00000
306 5.8974 0.00000
307 5.9707 0.00000
308 6.0003 0.00000
309 6.0654 0.00000
310 6.1589 0.00000
311 6.1793 0.00000
312 6.2141 0.00000
313 6.2374 0.00000
314 6.2435 0.00000
315 6.3337 0.00000
316 6.3551 0.00000
317 6.3711 0.00000
318 6.4056 0.00000
319 6.4360 0.00000
320 6.4767 0.00000
321 6.5506 0.00000
322 6.5714 0.00000
323 6.5923 0.00000
324 6.6213 0.00000
325 6.6425 0.00000
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327 6.7157 0.00000
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331 6.8336 0.00000
332 6.8528 0.00000
333 6.8796 0.00000
334 6.9136 0.00000
335 6.9450 0.00000
336 6.9776 0.00000
337 7.0027 0.00000
338 7.0528 0.00000
339 7.0841 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7724 2.00000
3 -21.6962 2.00000
4 -21.6309 2.00000
5 -21.5579 2.00000
6 -21.5283 2.00000
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339 7.1039 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.201 26.794 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.794 37.394 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.985
-0.004 -0.005 7.986 -0.000 0.000 14.903 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.902 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.011 0.075 -0.082 -0.006 -0.033
-7.077 3.881 -0.118 -0.006 -0.042 0.047 0.003 0.019
0.200 -0.118 5.979 0.059 -0.118 -1.968 -0.016 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
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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 57434.62735 57445.28503-68956.98570 -48.16535 341.50565 -121.73780
Hartree 67495.58187 67197.98281-56790.53375 9.55148 349.72360 -55.88073
E(xc) -2609.06507 -2607.39276 -2608.45627 0.73595 -0.08953 -0.20404
Local ************************117859.24821 56.36520 -699.60830 142.49333
n-local -804.02279 -797.03354 -783.33736 -11.19640 -2.54048 -2.64541
augment 336.53017 331.47842 328.79798 0.33669 0.63783 2.58087
Kinetic 10543.08636 10462.39861 10419.18034 2.32884 8.72460 37.12814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.4500594 -33.6446039 -48.4893552 9.9564109 -1.6466201 1.7343573
in kB -17.6099508 -24.2322446 -34.9240526 7.1710217 -1.1859644 1.2491564
external PRESSURE = -25.5887493 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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0.899E+02 -.146E+03 -.687E+03 -.103E+03 0.169E+03 0.659E+03 0.136E+02 -.222E+02 0.280E+02 -.253E-03 0.967E-04 0.585E-03
-.844E+02 0.645E+02 -.905E+03 0.701E+02 -.906E+02 0.921E+03 0.144E+02 0.265E+02 -.164E+02 0.202E-03 -.343E-03 0.493E-03
0.111E+03 -.119E+03 -.830E+03 -.132E+03 0.131E+03 0.814E+03 0.237E+02 -.141E+02 0.164E+02 -.633E-04 -.225E-03 0.228E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.698E-05 0.830E-05 0.426E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.548E-04 -.890E-04 0.703E-05
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.146E-04 0.534E-04 0.701E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.625E-04 0.711E-04 0.240E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.190E-04 0.113E-04 0.452E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.397E-04 -.799E-04 -.173E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.104E-04 0.243E-04 0.115E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.397E-04 0.709E-04 0.286E-04
-.306E+02 0.388E+02 -.281E+02 0.361E+02 -.419E+02 0.236E+02 -.553E+01 0.315E+01 0.449E+01 0.937E-05 -.181E-04 0.575E-04
0.457E+02 0.542E+02 -.952E+02 -.516E+02 -.589E+02 0.918E+02 0.580E+01 0.466E+01 0.341E+01 -.649E-04 -.115E-04 0.280E-04
0.478E+02 -.750E+02 -.145E+03 -.528E+02 0.815E+02 0.145E+03 0.502E+01 -.653E+01 0.532E+00 -.209E-04 0.253E-04 0.608E-04
-.249E+02 0.747E+02 -.161E+03 0.272E+02 -.824E+02 0.162E+03 -.233E+01 0.775E+01 -.407E+00 -.332E-04 0.424E-05 0.149E-03
0.284E+02 -.363E+01 -.198E+03 -.327E+02 0.112E+01 0.204E+03 0.414E+01 0.254E+01 -.659E+01 -.377E-04 -.183E-04 0.126E-03
-.851E+02 -.338E+02 -.155E+03 0.917E+02 0.372E+02 0.155E+03 -.719E+01 -.338E+01 -.106E+01 0.113E-04 -.667E-04 0.369E-04
-.203E+02 0.755E+00 -.180E+03 0.228E+02 -.171E+01 0.185E+03 -.320E+01 0.134E+01 -.624E+01 0.707E-05 -.560E-04 -.380E-04
0.466E+02 -.668E+02 -.193E+03 -.492E+02 0.717E+02 0.203E+03 0.171E+01 -.386E+01 -.799E+01 -.924E-05 0.252E-05 0.117E-03
-----------------------------------------------------------------------------------------------
-.972E+02 -.807E+02 0.354E+02 0.526E-12 -.313E-12 -.114E-12 0.972E+02 0.807E+02 -.354E+02 0.790E-03 -.131E-02 0.291E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003248 0.081044 0.137877
3.60745 1.20693 7.19747 -0.071437 -0.055308 -0.005954
2.95199 0.86142 14.26684 0.051525 0.005863 -0.034898
0.94443 3.87244 3.50819 -0.011242 -0.033265 0.040000
0.87618 3.72096 10.83849 -0.071247 0.435255 -0.425701
3.39064 3.61268 5.35788 -0.005732 0.015374 -0.016016
3.34162 3.39444 12.58122 0.129323 0.185653 0.372982
1.22142 6.14950 8.95038 -0.101062 -0.199171 0.257716
3.66488 6.08197 7.18600 -0.019314 0.004895 0.104687
3.15068 5.81221 14.46641 0.004476 0.041411 0.085733
1.07195 8.73013 3.43572 0.004655 -0.002811 0.034920
0.82611 8.53496 10.86184 0.273141 -0.143187 -0.013719
3.47007 8.49364 5.35472 -0.006126 -0.038862 -0.020356
3.33884 8.18420 12.62754 0.015961 -0.054398 0.055356
6.05402 1.68671 9.06180 0.026375 -0.043312 -0.139323
8.43817 0.96283 7.22206 0.072055 -0.019035 -0.037523
7.92961 1.18670 14.44901 -0.118683 -0.007937 0.035795
5.77992 3.59475 3.48153 0.051585 -0.012896 0.051663
5.81259 4.13731 10.80144 -0.210562 0.822466 -0.159788
8.21829 3.38571 5.37797 0.023652 0.041277 -0.017535
8.13530 3.44157 12.55919 -0.018917 0.011965 0.029674
6.12592 6.61369 9.02469 -0.052870 -0.058839 0.173175
8.50051 5.89070 7.14882 0.055768 0.030679 0.086377
7.95239 6.39330 15.26735 -0.894035 -0.245614 0.081917
5.85112 8.47203 3.45956 0.038011 0.000905 0.064649
5.71534 9.01134 10.85393 0.421510 -0.648599 0.636338
8.31669 8.28469 5.30648 -0.000859 0.009643 -0.043464
8.16764 8.34148 12.76492 -0.071652 0.041338 0.031313
9.39955 3.77528 15.24540 -0.002009 -0.032748 0.038736
5.29357 2.10714 15.24693 -0.069008 0.869731 0.449982
5.61403 5.01520 16.72057 0.505747 0.033157 0.844202
0.66226 0.16681 2.42295 -0.010221 -0.011356 -0.005905
0.75887 0.29854 10.27441 -0.111194 0.016422 -0.092701
2.90234 2.36454 6.28998 0.001225 0.024728 0.003383
2.95453 1.82620 12.94161 -0.036377 0.094861 0.015253
1.46938 2.63659 2.52250 0.009270 0.032052 -0.014210
1.48663 2.71351 9.72389 -0.022293 -0.157955 -0.104545
4.03951 4.78911 6.27773 0.020421 -0.089144 -0.038232
3.48004 4.30168 13.96818 0.037036 0.110045 0.170960
4.49760 3.02877 4.31449 0.039741 -0.020066 -0.021295
4.33448 3.67200 11.26242 -0.496531 -0.642816 1.321073
2.13493 4.26225 4.55615 -0.051590 0.022280 -0.011279
1.90387 3.96344 12.04025 0.004359 0.028548 0.027668
2.56977 0.70314 8.34894 0.038877 -0.003958 -0.047455
1.47342 0.70343 14.93085 -0.066635 -0.008341 0.001731
0.10127 1.42851 7.87645 -0.044225 0.023358 -0.056615
8.73454 2.24747 15.41826 0.037412 0.034081 0.027581
0.45962 5.08884 2.57202 -0.006100 -0.002375 0.000751
0.65559 5.15467 10.10537 -0.238307 0.151225 -0.432624
2.96912 7.25033 6.28584 -0.016453 0.063654 -0.038790
3.67116 6.69580 13.18536 0.082440 0.214346 0.244601
1.58035 7.44972 2.50044 0.006141 -0.011842 -0.009210
1.36834 7.60243 9.65692 -0.024013 0.106060 0.011010
4.07443 9.68731 6.28742 0.020173 -0.045308 -0.009896
3.64995 9.19710 13.85995 -0.035193 -0.058343 -0.037485
4.60886 7.90561 4.34981 0.028055 0.003283 -0.005177
4.25067 8.49844 11.33230 0.286787 0.068128 -0.287402
2.24022 9.12930 4.50392 -0.036556 0.024782 -0.006024
1.79133 8.43253 12.17362 0.007707 -0.044851 0.003236
2.66471 5.64461 8.39878 0.065039 0.022362 -0.091653
0.24468 6.27738 7.66230 -0.020573 0.059956 -0.096028
9.02860 5.26112 15.90022 -0.169564 0.093621 -0.017488
5.40179 9.64412 2.45033 0.006046 -0.013301 -0.014191
5.57307 0.80063 10.34514 0.075921 -0.044018 0.207525
7.93010 1.91788 6.01076 -0.027865 0.039718 0.007439
7.63361 1.95081 13.02467 0.020176 0.028927 -0.013245
6.30340 2.32626 2.53849 -0.014976 0.016783 -0.011343
6.38445 3.18246 9.61212 0.066886 -0.078394 0.140393
8.53081 4.35370 6.64493 -0.009285 -0.103189 -0.066600
8.95926 4.17775 13.72632 0.029968 0.028271 0.047884
9.46665 3.22759 4.35691 0.069251 -0.026168 -0.032519
9.18737 3.20005 11.41404 1.202247 -0.313219 -1.844583
6.94432 3.96806 4.55966 -0.060370 0.016441 -0.018202
6.84807 4.25077 12.05219 -0.014078 0.017357 -0.015349
7.35881 0.96868 8.43178 -0.072687 0.022028 0.043985
6.50945 0.94454 15.25240 -0.174739 0.241146 0.036538
4.91743 1.83061 7.91856 0.048648 0.009369 0.046149
3.82894 1.44528 15.52025 0.212992 0.018102 -0.001448
5.36508 4.78358 2.47861 -0.007567 0.007702 -0.036034
5.69316 5.66081 10.26478 -0.190207 0.071555 -0.360565
8.01512 6.79763 5.89224 -0.031242 0.053000 -0.028312
8.11096 7.00134 13.71815 0.037668 -0.150663 0.215840
6.34351 7.18914 2.52059 0.008316 0.008963 -0.012850
6.28342 8.11344 9.62901 -0.016279 0.095290 -0.103605
8.63301 9.22321 6.59846 0.009099 -0.042224 -0.013686
8.63495 9.53262 13.90484 0.015779 0.024421 -0.006568
9.56397 8.15141 4.28599 0.077071 -0.024046 -0.018887
9.09184 8.09275 11.38789 -0.667520 0.324058 1.638315
7.04670 8.88143 4.49138 -0.075988 0.045019 -0.035612
6.72519 8.84129 12.16285 -0.005797 0.014841 -0.002420
7.52852 6.07982 8.43060 -0.006111 -0.013134 -0.042243
6.47919 5.62687 15.33842 -0.563248 0.299138 1.251075
5.03364 6.65883 7.83177 -0.018678 0.017423 -0.080857
3.89485 6.03143 15.99062 1.186189 -2.413375 -4.920831
5.46601 3.35135 16.28480 -0.666703 1.025965 0.041491
5.28208 2.63821 13.67579 -0.050878 -0.103810 0.054769
8.08743 7.60152 16.37438 0.028397 -0.043674 -0.050432
1.18235 3.56556 15.76552 -0.040521 -0.032119 -0.041292
1.60812 6.30069 14.65184 -0.009990 0.017697 0.195923
6.77146 4.66210 17.91197 0.051292 0.447530 -0.061841
4.50228 6.01823 18.08739 2.722008 -2.054675 0.452297
0.96997 1.11061 2.51920 0.002022 -0.016042 -0.007310
1.91101 2.92067 1.70578 0.006516 -0.015726 0.005447
0.89969 5.98315 2.57297 0.007710 0.004818 -0.002009
2.01151 7.69841 1.66639 -0.001180 -0.011322 0.020980
5.73694 0.83651 2.53741 0.004618 -0.011971 -0.022614
6.67964 2.59178 1.68331 0.002573 -0.011184 0.008101
5.73957 5.70577 2.54378 0.014160 0.014756 -0.002748
6.73312 7.44186 1.66745 0.007682 -0.017092 0.015643
5.99099 2.22811 13.13049 -0.057400 -0.004540 -0.002445
0.79546 0.14822 14.50113 -0.087136 -0.037224 -0.022105
7.48501 8.36041 16.28252 0.038563 -0.045347 0.003310
1.44354 2.62051 15.80065 -0.000204 0.051438 -0.006008
1.13687 5.98304 15.44511 -0.118524 0.040633 0.029257
7.64216 5.09820 18.01924 -0.602244 0.035695 -0.323286
4.95900 5.82873 18.97059 -0.705879 0.394358 -1.405899
3.69852 6.43977 16.82025 -0.899146 1.061902 2.063528
-----------------------------------------------------------------------------------
total drift: 0.054927 -0.014688 0.027153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.6925976698 eV
energy without entropy= -844.7049259973 energy(sigma->0) = -844.69670711
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.505 2.127
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.601 0.911 0.459 1.972
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.948 0.469 2.037
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.625 0.989 0.518 2.133
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.919 0.444 1.978
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.622 0.953 0.471 2.047
30 0.621 0.954 0.476 2.051
31 0.585 0.761 0.319 1.665
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 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.986 0.006 4.225
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.236 3.005 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.982 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.195
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 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 1.241 2.947 0.007 4.195
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.967 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.243 2.924 0.006 4.172
93 1.231 3.007 0.005 4.242
94 1.232 2.993 0.008 4.233
95 1.229 2.957 0.004 4.189
96 1.246 2.978 0.010 4.233
97 1.244 2.952 0.011 4.206
98 1.246 2.955 0.011 4.212
99 1.246 2.960 0.011 4.217
100 1.241 2.940 0.009 4.190
101 1.259 2.842 0.008 4.109
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.145 0.005 0.000 0.150
117 0.151 0.008 0.001 0.159
--------------------------------------------------
tot 108.07 238.81 15.87 362.75
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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): 1060.765
User time (sec): 872.394
System time (sec): 188.372
Elapsed time (sec): 1061.275
Maximum memory used (kb): 944756.
Average memory used (kb): N/A
Minor page faults: 312162
Major page faults: 0
Voluntary context switches: 22193