iterations/neb0_image06_iter1_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 19:26:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 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 0.342 0.348 0.537- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.595 0.615- 39 1.62 99 1.63 51 1.64 94 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.656 0.652- 92 1.62 97 1.64 82 1.66 62 1.67
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 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.216 0.651- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.608 0.491 0.711- 100 1.45 95 1.58 92 1.61
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.304 0.188 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.439 0.595- 10 1.62 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 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.073 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.562- 14 1.61 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.928 0.542 0.678- 29 1.67 24 1.67
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 0.702 0.436 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.718 0.586- 28 1.65 24 1.66
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.908 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.673 0.573 0.658- 31 1.61 24 1.62
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.404 0.607 0.676- 10 1.64
95 0.569 0.338 0.697- 31 1.58 30 1.61
96 0.543 0.272 0.585- 110 0.98 30 1.64
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.97 10 1.63
100 0.705 0.476 0.758- 115 0.88 31 1.45
101 0.465 0.621 0.782- 116 0.80
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 0.614 0.230 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.147 0.269 0.674- 98 0.98
114 0.115 0.614 0.658- 99 0.97
115 0.784 0.511 0.768- 100 0.88
116 0.513 0.590 0.807- 101 0.80
117 0.355 0.699 0.725-
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
0.303752350 0.088852820 0.609152390
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342433030 0.348201230 0.536730530
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321585990 0.594576530 0.615200690
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342181100 0.840254100 0.538825990
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813291450 0.121499400 0.616620980
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834761040 0.353224380 0.536078870
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.816260290 0.656336830 0.651812420
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837635560 0.855806040 0.544926380
0.964479520 0.387560760 0.650871700
0.544774670 0.216348050 0.651353900
0.608350120 0.491355270 0.710812150
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303888870 0.187609530 0.552572050
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.355960270 0.439309620 0.595162560
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194604390 0.406367550 0.514026510
0.263719420 0.072158670 0.356370560
0.151503870 0.072746860 0.637213860
0.010392970 0.146599630 0.336202620
0.896617100 0.230235220 0.657896930
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376206640 0.687925090 0.561779760
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.373998650 0.943709260 0.591766040
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183463460 0.865837610 0.519680700
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927953730 0.541739670 0.677766820
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782766810 0.200344050 0.555928340
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918519400 0.428895010 0.586174130
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702452080 0.436229860 0.514601420
0.755190000 0.099409530 0.359906590
0.667935790 0.096993010 0.651075360
0.504645980 0.187864810 0.338000330
0.394493260 0.149636930 0.662682590
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830496710 0.718398130 0.586152910
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886043100 0.978063370 0.593479280
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689911440 0.907509800 0.519323610
0.772605710 0.623934630 0.359856240
0.672578440 0.573323890 0.657625580
0.516571310 0.683355240 0.334295690
0.403991850 0.606667790 0.675862180
0.569478590 0.337869770 0.696809880
0.542765210 0.271561700 0.585016180
0.829736870 0.780081960 0.698824420
0.120892780 0.365728520 0.672815920
0.164310840 0.647457430 0.624825430
0.705124770 0.475811150 0.757563180
0.464846160 0.621156990 0.782285550
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
0.614206320 0.229680910 0.561193000
0.081614780 0.015800410 0.618868970
0.768615310 0.858331800 0.694944420
0.147442910 0.268824690 0.674090040
0.115291540 0.614305740 0.658299000
0.783978270 0.510893580 0.768082710
0.513399050 0.590139390 0.806594260
0.354704720 0.698832970 0.724588730
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
0.30375235 0.08885282 0.60915239
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34243303 0.34820123 0.53673053
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32158599 0.59457653 0.61520069
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34218110 0.84025410 0.53882599
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81329145 0.12149940 0.61662098
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83476104 0.35322438 0.53607887
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81626029 0.65633683 0.65181242
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83763556 0.85580604 0.54492638
0.96447952 0.38756076 0.65087170
0.54477467 0.21634805 0.65135390
0.60835012 0.49135527 0.71081215
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30388887 0.18760953 0.55257205
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35596027 0.43930962 0.59516256
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19460439 0.40636755 0.51402651
0.26371942 0.07215867 0.35637056
0.15150387 0.07274686 0.63721386
0.01039297 0.14659963 0.33620262
0.89661710 0.23023522 0.65789693
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37620664 0.68792509 0.56177976
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37399865 0.94370926 0.59176604
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18346346 0.86583761 0.51968070
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92795373 0.54173967 0.67776682
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78276681 0.20034405 0.55592834
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91851940 0.42889501 0.58617413
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70245208 0.43622986 0.51460142
0.75519000 0.09940953 0.35990659
0.66793579 0.09699301 0.65107536
0.50464598 0.18786481 0.33800033
0.39449326 0.14963693 0.66268259
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83049671 0.71839813 0.58615291
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88604310 0.97806337 0.59347928
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68991144 0.90750980 0.51932361
0.77260571 0.62393463 0.35985624
0.67257844 0.57332389 0.65762558
0.51657131 0.68335524 0.33429569
0.40399185 0.60666779 0.67586218
0.56947859 0.33786977 0.69680988
0.54276521 0.27156170 0.58501618
0.82973687 0.78008196 0.69882442
0.12089278 0.36572852 0.67281592
0.16431084 0.64745743 0.62482543
0.70512477 0.47581115 0.75756318
0.46484616 0.62115699 0.78228555
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
0.61420632 0.22968091 0.56119300
0.08161478 0.01580041 0.61886897
0.76861531 0.85833180 0.69494442
0.14744291 0.26882469 0.67409004
0.11529154 0.61430574 0.65829900
0.78397827 0.51089358 0.76808271
0.51339905 0.59013939 0.80659426
0.35470472 0.69883297 0.72458873
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95986010 0.86581031 14.27102726
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33677702 3.39298421 12.57435110
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13363679 5.79374397 14.41272490
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33432214 8.18770483 12.62344287
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92497214 1.18392903 14.44599900
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13417870 3.44193139 12.55908422
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.95390147 6.39555610 15.27045280
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16218894 8.33924791 12.76636085
9.39819708 3.77651606 15.24841391
5.30845871 2.10816463 15.25971074
5.92795824 4.78792298 16.65267959
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.96119039 1.82812730 12.94548116
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46859078 4.28077352 13.94327800
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89628745 3.95977544 12.04244859
2.56976642 0.70313717 8.34893544
1.47630219 0.70886868 14.92844240
0.10127243 1.42851371 7.87644740
8.73692394 2.24348566 15.41299875
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66587789 6.70336221 13.16119645
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64436253 9.19580502 13.86370542
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78772666 8.43699874 12.17491314
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.04227809 5.27888470 15.87850417
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62753028 1.95221653 13.02411125
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95034696 4.17929022 13.73269994
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84491785 4.25076335 12.05591740
7.35881302 0.96867827 8.43177642
6.50858008 0.94513093 15.25318519
4.91743192 1.83061483 7.91856357
3.84406856 1.45811013 15.52511566
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09262570 7.00030127 13.73220281
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63388750 9.53056246 13.90384266
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72271784 8.84306589 12.16654735
7.52851727 6.07981869 8.43059684
6.55381954 5.58665145 15.40664165
5.03363615 6.65883213 7.83177245
3.93662586 5.91156508 15.83388288
5.54918161 3.29231116 16.32463889
5.28887789 2.64618410 13.70557186
8.08522158 7.60136824 16.37183489
1.17801793 3.56377573 15.76251607
1.60109740 6.30903238 14.63821023
6.87096140 4.63645611 17.74794776
4.52960973 6.05275248 18.32713553
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
5.98502293 2.23808428 13.14745002
0.79528053 0.15396425 14.49866419
7.48963354 8.36385973 16.28093549
1.43673090 2.61951380 15.79236575
1.12343766 5.98599171 15.42241832
7.63933514 4.97831053 17.99439594
5.00272463 5.75050706 18.89663221
3.45635630 6.80965209 16.97543290
--------------------------------------------------------------------------------------------------------
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 426129. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12063. 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) : 0.4238344E+04 (-0.2387037E+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 = 46061.52674558
-Hartree energ DENC = -76156.05793089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65669176
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01441688
eigenvalues EBANDS = -1939.85540701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.34443273 eV
energy without entropy = 4238.33001585 energy(sigma->0) = 4238.33962710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4659985E+04 (-0.4559497E+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 = 46061.52674558
-Hartree energ DENC = -76156.05793089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65669176
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02326301
eigenvalues EBANDS = -6599.84922680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.64054095 eV
energy without entropy = -421.66380395 energy(sigma->0) = -421.64829528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5164535E+03 (-0.5140594E+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 = 46061.52674558
-Hartree energ DENC = -76156.05793089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65669176
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01992471
eigenvalues EBANDS = -7116.29938267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.09403511 eV
energy without entropy = -938.11395982 energy(sigma->0) = -938.10067668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1234775E+02 (-0.1230348E+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 = 46061.52674558
-Hartree energ DENC = -76156.05793089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65669176
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02029935
eigenvalues EBANDS = -7128.64750713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.44178493 eV
energy without entropy = -950.46208428 energy(sigma->0) = -950.44855138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4006863E+00 (-0.4001976E+00)
number of electron 560.0000325 magnetization
augmentation part 52.0088938 magnetization
Broyden mixing:
rms(total) = 0.81983E+01 rms(broyden)= 0.81927E+01
rms(prec ) = 0.85148E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -76156.05793089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65669176
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02013448
eigenvalues EBANDS = -7129.04802856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.84247123 eV
energy without entropy = -950.86260571 energy(sigma->0) = -950.84918272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1105043E+03 (-0.4778539E+02)
number of electron 560.0000283 magnetization
augmentation part 42.2384347 magnetization
Broyden mixing:
rms(total) = 0.38005E+01 rms(broyden)= 0.37981E+01
rms(prec ) = 0.38338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -77477.38444569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.17058559
PAW double counting = 46063.11593911 -45666.74228932
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -5757.75352344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.33822050 eV
energy without entropy = -840.34981717 energy(sigma->0) = -840.34208606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.6067603E+00 (-0.1502439E+01)
number of electron 560.0000283 magnetization
augmentation part 41.6141838 magnetization
Broyden mixing:
rms(total) = 0.14736E+01 rms(broyden)= 0.14734E+01
rms(prec ) = 0.15021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
1.2717 1.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -77684.27837237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.86783994
PAW double counting = 65779.21747267 -65382.48348495
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -5561.31042824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.73146018 eV
energy without entropy = -839.74305638 energy(sigma->0) = -839.73532558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3777082E+00 (-0.1002975E+00)
number of electron 560.0000284 magnetization
augmentation part 41.7818612 magnetization
Broyden mixing:
rms(total) = 0.60580E+00 rms(broyden)= 0.60578E+00
rms(prec ) = 0.62332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
1.0830 1.0830 2.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -77787.75384614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00217448
PAW double counting = 76015.86843019 -75619.29855588
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5461.42746707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.35375198 eV
energy without entropy = -839.36534784 energy(sigma->0) = -839.35761726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5680101E-01 (-0.4321694E-01)
number of electron 560.0000284 magnetization
augmentation part 41.7331488 magnetization
Broyden mixing:
rms(total) = 0.89244E-01 rms(broyden)= 0.89200E-01
rms(prec ) = 0.10132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
2.5073 1.3644 1.0344 1.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -77911.98444161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60823247
PAW double counting = 83886.64343018 -83490.58174419
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5342.23794023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.29695097 eV
energy without entropy = -839.30854681 energy(sigma->0) = -839.30081625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3037875E-03 (-0.7314581E-02)
number of electron 560.0000284 magnetization
augmentation part 41.6865435 magnetization
Broyden mixing:
rms(total) = 0.58621E-01 rms(broyden)= 0.58591E-01
rms(prec ) = 0.68650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
2.5482 1.6246 1.0184 1.0184 0.7352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -77938.03838238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25089515
PAW double counting = 83522.66809092 -83126.59306179
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5316.83970150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.29664718 eV
energy without entropy = -839.30824302 energy(sigma->0) = -839.30051246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3301312E-02 (-0.8860527E-03)
number of electron 560.0000284 magnetization
augmentation part 41.6975439 magnetization
Broyden mixing:
rms(total) = 0.32979E-01 rms(broyden)= 0.32974E-01
rms(prec ) = 0.43515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.5091 2.2100 1.0261 1.0261 1.0001 1.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -77951.71085342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40279863
PAW double counting = 83338.60223846 -82942.43910923
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5303.40393273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.29334587 eV
energy without entropy = -839.30494171 energy(sigma->0) = -839.29721115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2669319E-02 (-0.6360945E-03)
number of electron 560.0000284 magnetization
augmentation part 41.6956322 magnetization
Broyden mixing:
rms(total) = 0.12669E-01 rms(broyden)= 0.12659E-01
rms(prec ) = 0.23536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.8893 2.5148 1.1386 1.1386 0.8852 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -77969.91882736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55952910
PAW double counting = 83036.88323957 -82640.65619060
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.41393969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.29067655 eV
energy without entropy = -839.30227239 energy(sigma->0) = -839.29454183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.8516327E-03 (-0.4333871E-03)
number of electron 560.0000284 magnetization
augmentation part 41.7010247 magnetization
Broyden mixing:
rms(total) = 0.12927E-01 rms(broyden)= 0.12919E-01
rms(prec ) = 0.18283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
3.0878 2.5129 1.3084 1.0582 1.0582 1.1056 0.9569 0.7883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -77985.41410031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64086996
PAW double counting = 82928.00421689 -82531.72349573
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5270.05453143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.29152818 eV
energy without entropy = -839.30312403 energy(sigma->0) = -839.29539346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3314584E-02 (-0.3001956E-03)
number of electron 560.0000284 magnetization
augmentation part 41.7013981 magnetization
Broyden mixing:
rms(total) = 0.93285E-02 rms(broyden)= 0.93198E-02
rms(prec ) = 0.12858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
3.1662 2.5398 1.5811 1.0667 1.0667 1.0566 0.8865 0.8865 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -77994.72335167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67402359
PAW double counting = 82974.92313018 -82578.64063420
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5260.78352308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.29484276 eV
energy without entropy = -839.30643861 energy(sigma->0) = -839.29870805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3056282E-02 (-0.5111081E-04)
number of electron 560.0000284 magnetization
augmentation part 41.6990019 magnetization
Broyden mixing:
rms(total) = 0.54896E-02 rms(broyden)= 0.54877E-02
rms(prec ) = 0.82385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
4.5097 2.6545 2.4463 1.0860 1.0860 1.0457 1.0457 0.9508 0.9508 0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -78000.93955354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69700646
PAW double counting = 83016.06821378 -82619.79286572
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5254.58621245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.29789905 eV
energy without entropy = -839.30949490 energy(sigma->0) = -839.30176433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4057294E-02 (-0.9158058E-04)
number of electron 560.0000284 magnetization
augmentation part 41.6977435 magnetization
Broyden mixing:
rms(total) = 0.32983E-02 rms(broyden)= 0.32945E-02
rms(prec ) = 0.42849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
5.4285 2.7843 2.4758 1.0665 1.0665 1.1653 1.1653 1.0023 1.0023 0.8951
0.7247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -78009.49329398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71990664
PAW double counting = 83067.68043302 -82671.40910153
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5246.05541292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.30195634 eV
energy without entropy = -839.31355219 energy(sigma->0) = -839.30582162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1416222E-02 (-0.2669048E-04)
number of electron 560.0000284 magnetization
augmentation part 41.6972835 magnetization
Broyden mixing:
rms(total) = 0.25354E-02 rms(broyden)= 0.25336E-02
rms(prec ) = 0.31131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
5.8662 2.8007 2.4340 1.6754 1.0617 1.0617 1.0157 1.0157 1.0234 0.9621
0.7190 0.5475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -78011.26235359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71864216
PAW double counting = 83064.08476684 -82667.81572019
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5244.28422020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.30337256 eV
energy without entropy = -839.31496841 energy(sigma->0) = -839.30723784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.8325772E-03 (-0.4495966E-05)
number of electron 560.0000284 magnetization
augmentation part 41.6974108 magnetization
Broyden mixing:
rms(total) = 0.15199E-02 rms(broyden)= 0.15193E-02
rms(prec ) = 0.19551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
6.3069 2.8722 2.5207 1.8885 0.9676 0.9676 1.1060 1.1060 1.0412 0.9776
0.9776 0.8807 0.7479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -78011.97929091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71539184
PAW double counting = 83050.98431728 -82654.71469411
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5243.56544165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.30420514 eV
energy without entropy = -839.31580099 energy(sigma->0) = -839.30807042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.6193762E-03 (-0.2653352E-05)
number of electron 560.0000284 magnetization
augmentation part 41.6977463 magnetization
Broyden mixing:
rms(total) = 0.71623E-03 rms(broyden)= 0.71565E-03
rms(prec ) = 0.10029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8501
7.3718 3.5336 2.6466 2.4076 1.4006 1.0347 1.0347 0.9911 0.9911 1.0353
1.0353 0.8770 0.7712 0.7712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -78012.50418460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71204789
PAW double counting = 83051.11890486 -82654.84904374
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5243.03806135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.30482451 eV
energy without entropy = -839.31642036 energy(sigma->0) = -839.30868980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.3370543E-03 (-0.2415009E-05)
number of electron 560.0000284 magnetization
augmentation part 41.6980105 magnetization
Broyden mixing:
rms(total) = 0.49655E-03 rms(broyden)= 0.49600E-03
rms(prec ) = 0.58619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8861
7.6632 3.8343 2.6868 2.4432 1.6522 1.2532 1.2532 1.0197 1.0197 1.0160
1.0160 0.9475 0.9475 0.7692 0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -78012.83035766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71026630
PAW double counting = 83046.45154604 -82650.18120798
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5242.71092069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.30516157 eV
energy without entropy = -839.31675742 energy(sigma->0) = -839.30902685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.6067333E-04 (-0.1676378E-05)
number of electron 560.0000284 magnetization
augmentation part 41.6977477 magnetization
Broyden mixing:
rms(total) = 0.55480E-03 rms(broyden)= 0.55441E-03
rms(prec ) = 0.58874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
7.6886 3.9324 2.7401 2.4397 1.7926 1.2047 1.2047 1.0211 1.0211 1.0084
1.0084 0.9431 0.9431 0.7453 0.7453 0.5492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -78012.91764431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71380353
PAW double counting = 83047.96248255 -82651.69237493
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5242.62700150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.30522224 eV
energy without entropy = -839.31681809 energy(sigma->0) = -839.30908753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.8097413E-05 (-0.2960765E-06)
number of electron 560.0000284 magnetization
augmentation part 41.6977477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46061.52674558
-Hartree energ DENC = -78012.90162338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71330166
PAW double counting = 83047.95665127 -82651.68610040
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5242.64297191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.30523034 eV
energy without entropy = -839.31682619 energy(sigma->0) = -839.30909562
--------------------------------------------------------------------------------------------------------
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 -90.2539 2 -90.2734 3 -90.1750 4 -89.9789 5 -90.0205
6 -90.2210 7 -90.2903 8 -90.1504 9 -90.2204 10 -89.5088
11 -89.9535 12 -90.3480 13 -90.2088 14 -90.1086 15 -90.3999
16 -90.2536 17 -91.1427 18 -89.9912 19 -90.3290 20 -90.1920
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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
19.204 26.798 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 57528.33787 57626.76501-69093.76460 49.63544 304.42593 -117.89320
Hartree 67569.11324 67316.94704-56873.13300 45.23616 361.55844 -106.78913
E(xc) -2611.16763 -2609.41456 -2611.21564 0.69242 -0.13654 -0.42268
Local ************************118070.18859 -76.75049 -685.16889 206.48844
n-local -802.16769 -792.23140 -775.54662 -8.02328 -2.48367 1.34616
augment 336.19811 330.95663 329.16365 0.27714 1.01500 1.72535
Kinetic 10552.72161 10464.75569 10440.64919 0.34566 14.13902 31.59104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7239958 -23.2156940 -30.0612452 11.4130475 -6.6507098 16.0459796
in kB -3.4024185 -16.7209095 -21.6513604 8.2201520 -4.7901181 11.5569826
external PRESSURE = -13.9248961 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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0.453E+02 0.541E+02 -.954E+02 -.511E+02 -.588E+02 0.920E+02 0.577E+01 0.461E+01 0.338E+01 0.180E-03 0.147E-03 -.343E-04
0.483E+02 -.753E+02 -.146E+03 -.533E+02 0.819E+02 0.145E+03 0.500E+01 -.661E+01 0.526E+00 -.152E-03 -.222E-03 0.314E-04
-.258E+02 0.747E+02 -.161E+03 0.282E+02 -.825E+02 0.162E+03 -.233E+01 0.779E+01 -.364E+00 0.130E-03 0.115E-03 0.113E-03
0.265E+02 -.363E+01 -.198E+03 -.307E+02 0.102E+01 0.204E+03 0.422E+01 0.261E+01 -.659E+01 0.216E-04 -.131E-03 0.272E-03
-.960E+02 -.345E+02 -.175E+03 0.112E+03 0.416E+02 0.180E+03 -.104E+02 -.444E+01 -.344E+01 -.351E-03 -.125E-03 0.102E-03
-.453E+02 0.256E+02 -.185E+03 0.639E+02 -.374E+02 0.208E+03 -.889E+01 0.577E+01 -.106E+02 -.411E-04 -.140E-03 0.183E-03
0.315E+02 -.479E+02 -.154E+03 -.295E+02 0.453E+02 0.152E+03 0.403E+00 -.800E+00 -.105E+01 0.538E-04 -.140E-03 0.196E-03
-----------------------------------------------------------------------------------------------
-.711E+02 -.825E+02 0.607E+02 0.266E-12 -.284E-13 -.256E-12 0.711E+02 0.826E+02 -.607E+02 -.158E-02 -.188E-02 0.405E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003000 0.069443 0.118686
3.60745 1.20693 7.19747 -0.078222 -0.059759 -0.029728
2.95986 0.86581 14.27103 0.028974 -0.043393 -0.074186
0.94443 3.87244 3.50819 -0.008777 -0.030978 0.017592
0.87618 3.72096 10.83849 -0.106488 0.439772 -0.529002
3.39064 3.61268 5.35788 -0.006834 0.016266 -0.039621
3.33678 3.39298 12.57435 -0.040466 0.112260 0.136532
1.22142 6.14950 8.95038 -0.093389 -0.196315 0.241612
3.66488 6.08197 7.18600 -0.026087 0.004068 0.083029
3.13364 5.79374 14.41272 0.026276 0.191160 0.455693
1.07195 8.73013 3.43572 0.008536 -0.008592 0.009617
0.82611 8.53496 10.86184 0.325009 -0.123907 -0.002911
3.47007 8.49364 5.35472 -0.006884 -0.039932 -0.045505
3.33432 8.18770 12.62344 0.044568 -0.116223 0.149234
6.05402 1.68671 9.06180 0.023088 -0.056928 -0.170919
8.43817 0.96283 7.22206 0.076184 -0.022610 -0.064467
7.92497 1.18393 14.44600 -0.002912 -0.082511 -0.093308
5.77992 3.59475 3.48153 0.048062 -0.006635 0.028050
5.81259 4.13731 10.80144 -0.275149 0.835765 -0.209252
8.21829 3.38571 5.37797 0.023180 0.043536 -0.041808
8.13418 3.44193 12.55908 0.050948 0.013310 -0.055513
6.12592 6.61369 9.02469 -0.059653 -0.063095 0.143395
8.50051 5.89070 7.14882 0.058791 0.028969 0.059841
7.95390 6.39556 15.27045 0.416258 0.491691 -0.138182
5.85112 8.47203 3.45956 0.036393 -0.002849 0.036950
5.71534 9.01134 10.85393 0.301999 -0.667852 0.618683
8.31669 8.28469 5.30648 -0.001273 0.011566 -0.069519
8.16219 8.33925 12.76636 0.025057 0.001479 -0.040606
9.39820 3.77652 15.24841 0.309423 0.013760 -0.220800
5.30846 2.10816 15.25971 -0.329290 -0.403292 -0.263695
5.92796 4.78792 16.65268 -7.020760 3.424131 -3.694508
0.66226 0.16681 2.42295 -0.011828 -0.011342 0.001550
0.75887 0.29854 10.27441 -0.127080 0.024782 -0.101754
2.90234 2.36454 6.28998 0.002343 0.018905 0.015038
2.96119 1.82813 12.94548 0.016586 -0.058224 -0.016952
1.46938 2.63659 2.52250 0.006639 0.033804 -0.006847
1.48663 2.71351 9.72389 -0.026161 -0.155704 -0.100709
4.03951 4.78911 6.27773 0.021855 -0.084115 -0.026794
3.46859 4.28077 13.94328 0.040344 -0.186680 -0.156410
4.49760 3.02877 4.31449 0.034818 -0.021584 -0.009708
4.33448 3.67200 11.26242 -0.444377 -0.693401 1.263521
2.13493 4.26225 4.55615 -0.046428 0.020768 0.000292
1.89629 3.95978 12.04245 -0.032473 0.013898 -0.059796
2.56977 0.70314 8.34894 0.035380 -0.002141 -0.038263
1.47630 0.70887 14.92844 -0.066457 0.011015 0.031714
0.10127 1.42851 7.87645 -0.042364 0.025245 -0.047903
8.73692 2.24349 15.41300 -0.065420 0.103551 0.132528
0.45962 5.08884 2.57202 -0.008141 -0.007797 0.009602
0.65559 5.15467 10.10537 -0.248549 0.144488 -0.427464
2.96912 7.25033 6.28584 -0.015467 0.057627 -0.027201
3.66588 6.70336 13.16120 0.002457 0.105106 -0.237153
1.58035 7.44972 2.50044 0.001911 -0.007157 0.002264
1.36834 7.60243 9.65692 -0.034000 0.108849 0.019107
4.07443 9.68731 6.28742 0.021270 -0.038284 0.002597
3.64436 9.19581 13.86371 -0.000525 0.053999 -0.020815
4.60886 7.90561 4.34981 0.022191 0.003247 0.008110
4.25067 8.49844 11.33230 0.376619 0.197444 -0.393665
2.24022 9.12930 4.50392 -0.031231 0.024974 0.006593
1.78773 8.43700 12.17491 -0.091510 0.027595 -0.064420
2.66471 5.64461 8.39878 0.060510 0.020776 -0.083676
0.24468 6.27738 7.66230 -0.019035 0.059469 -0.086952
9.04228 5.27888 15.87850 0.015536 -0.193849 0.304808
5.40179 9.64412 2.45033 0.007908 -0.012851 -0.004338
5.57307 0.80063 10.34514 0.094054 -0.036171 0.220195
7.93010 1.91788 6.01076 -0.027861 0.033702 0.019852
7.62753 1.95222 13.02411 0.027053 -0.017982 0.030411
6.30340 2.32626 2.53849 -0.013445 0.017555 -0.005703
6.38445 3.18246 9.61212 0.079454 -0.061615 0.170154
8.53081 4.35370 6.64493 -0.009360 -0.098256 -0.054382
8.95035 4.17929 13.73270 -0.061465 -0.038893 -0.060894
9.46665 3.22759 4.35691 0.062495 -0.028488 -0.020938
9.18737 3.20005 11.41404 1.089422 -0.309223 -1.750307
6.94432 3.96806 4.55966 -0.053415 0.014398 -0.005994
6.84492 4.25076 12.05592 0.001677 0.014309 0.002470
7.35881 0.96868 8.43178 -0.080734 0.024978 0.059393
6.50858 0.94513 15.25319 0.020594 0.059440 0.072371
4.91743 1.83061 7.91856 0.060070 0.012727 0.062897
3.84407 1.45811 15.52512 0.073842 0.036774 0.068735
5.36508 4.78358 2.47861 -0.004778 0.000374 -0.024156
5.69316 5.66081 10.26478 -0.173358 0.050428 -0.341903
8.01512 6.79763 5.89224 -0.030990 0.046462 -0.015144
8.09263 7.00030 13.73220 -0.038685 -0.012233 -0.060076
6.34351 7.18914 2.52059 0.009313 0.012425 -0.001244
6.28342 8.11344 9.62901 -0.000360 0.107010 -0.076355
8.63301 9.22321 6.59846 0.008792 -0.035989 -0.000429
8.63389 9.53056 13.90384 -0.015724 0.060248 0.032064
9.56397 8.15141 4.28599 0.069516 -0.025343 -0.005955
9.09184 8.09275 11.38789 -0.813040 0.282062 1.774048
7.04670 8.88143 4.49138 -0.068896 0.044794 -0.022115
6.72272 8.84307 12.16655 0.006838 -0.000412 -0.007424
7.52852 6.07982 8.43060 -0.013170 -0.011741 -0.026869
6.55382 5.58665 15.40664 -0.377776 0.297478 -0.952234
5.03364 6.65883 7.83177 -0.007824 0.018733 -0.065612
3.93663 5.91157 15.83388 -0.614441 2.111999 3.026375
5.54918 3.29231 16.32464 -0.901432 -1.401385 -0.610741
5.28888 2.64618 13.70557 0.007771 0.111240 -0.015922
8.08522 7.60137 16.37183 0.015596 -0.038865 -0.005167
1.17802 3.56378 15.76252 -0.084999 0.004122 0.001250
1.60110 6.30903 14.63821 -0.249940 0.086507 -0.184649
6.87096 4.63646 17.74795 0.391931 -3.144073 4.894889
4.52961 6.05275 18.32714 -9.131654 5.336766 -14.352402
0.96997 1.11061 2.51920 0.002541 -0.016524 -0.009017
1.91101 2.92067 1.70578 0.008271 -0.015121 0.001640
0.89969 5.98315 2.57297 0.009675 0.007521 -0.005600
2.01151 7.69841 1.66639 0.001311 -0.013978 0.013501
5.73694 0.83651 2.53741 0.003189 -0.014603 -0.024389
6.67964 2.59178 1.68331 0.000310 -0.011061 0.007862
5.73957 5.70577 2.54378 0.013152 0.016651 -0.006835
6.73312 7.44186 1.66745 0.004149 -0.018087 0.009930
5.98502 2.23808 13.14745 0.070511 -0.041459 -0.042520
0.79528 0.15396 14.49866 0.026281 -0.001082 0.003931
7.48963 8.36386 16.28094 -0.023645 -0.007040 0.035137
1.43673 2.61951 15.79237 0.031276 -0.019762 0.005728
1.12344 5.98599 15.42242 0.010541 -0.006798 0.069520
7.63934 4.97831 17.99440 5.421745 2.613961 1.907766
5.00272 5.75051 18.89663 9.746811 -5.959466 12.518464
3.45636 6.80965 16.97543 2.329935 -3.391727 -2.455895
-----------------------------------------------------------------------------------
total drift: 0.073054 0.026380 0.036069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -839.3052303400 eV
energy without entropy= -839.3168261900 energy(sigma->0) = -839.30909562
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.473 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.633 0.991 0.504 2.128
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.524 2.146
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 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.473 2.042
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.435 1.929
29 0.623 0.955 0.472 2.051
30 0.627 0.978 0.497 2.101
31 0.640 1.006 0.539 2.185
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 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.997 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.991 0.006 4.235
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 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.956 0.006 4.203
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
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 3.005 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.970 0.004 4.203
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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.995 0.007 4.242
93 1.231 3.007 0.005 4.242
94 1.257 2.822 0.005 4.084
95 1.233 3.021 0.005 4.259
96 1.246 2.984 0.011 4.240
97 1.243 2.956 0.011 4.210
98 1.247 2.955 0.011 4.213
99 1.243 2.965 0.010 4.219
100 1.241 3.131 0.013 4.385
101 1.256 2.941 0.015 4.213
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.182 0.009 0.001 0.193
116 0.229 0.014 0.001 0.244
117 0.071 0.001 0.000 0.071
--------------------------------------------------
tot 108.22 239.49 16.20 363.91
total amount of memory used by VASP MPI-rank0 426129. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12063. 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): 880.173
User time (sec): 694.959
System time (sec): 185.214
Elapsed time (sec): 880.481
Maximum memory used (kb): 945316.
Average memory used (kb): N/A
Minor page faults: 289171
Major page faults: 0
Voluntary context switches: 19754