iterations/neb0_image06_iter44_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 10:20:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 35 1.63 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 0.343 0.348 0.537- 39 1.64 43 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 0.324 0.594 0.616- 39 1.61 94 1.63 51 1.63 99 1.63
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 51 1.61 57 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 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 1.58 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 0.811 0.657 0.653- 92 1.63 97 1.65 82 1.67 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.539 0.227 0.652- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.579 0.514 0.717- 95 1.66 100 1.67 92 1.68 101 1.74 94 2.09
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.553- 3 1.63 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 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.690 0.564- 14 1.61 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.919 0.538 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.201 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.109 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.717 0.587- 28 1.66 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.660 0.590 0.661- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.602 0.675- 117 1.01 10 1.63 31 2.09
95 0.544 0.356 0.695- 30 1.62 31 1.66
96 0.541 0.274 0.584- 110 0.98 30 1.65
97 0.831 0.782 0.700- 112 0.97 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.168 0.648 0.628- 114 0.97 10 1.63
100 0.695 0.483 0.767- 115 0.96 31 1.67
101 0.471 0.597 0.765- 116 0.98 31 1.74
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.613 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.781 0.532 0.765- 100 0.96
116 0.507 0.604 0.804- 101 0.98
117 0.386 0.642 0.714- 94 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303830050 0.089656630 0.609513900
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342904950 0.348146100 0.536941920
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323757050 0.593748650 0.615884890
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342698980 0.840492780 0.539332490
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810725900 0.123538450 0.617389610
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834976240 0.353388370 0.536180590
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811387060 0.657124800 0.652839140
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837328040 0.854991120 0.545428850
0.963370310 0.387204250 0.650919260
0.539225010 0.226923590 0.651552760
0.578959820 0.514380070 0.716600700
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302109210 0.187981110 0.552996610
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356468820 0.439180650 0.595305660
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195564610 0.407415030 0.513592930
0.263719420 0.072158670 0.356370560
0.151570040 0.071773000 0.637153810
0.010392970 0.146599630 0.336202620
0.896309380 0.231042410 0.658446220
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378288650 0.689655070 0.563660440
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374272580 0.945310290 0.591644830
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183663370 0.863945380 0.519525090
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919057410 0.537700420 0.678803650
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782877490 0.200731800 0.556210200
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919890130 0.428999540 0.585955700
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702987370 0.436752520 0.514406530
0.755190000 0.099409530 0.359906590
0.665376210 0.109162240 0.652780290
0.504645980 0.187864810 0.338000330
0.393598250 0.150217710 0.662862510
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829066210 0.717094880 0.586574780
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.882817610 0.979038100 0.594313670
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690182680 0.906890320 0.519264190
0.772605710 0.623934630 0.359856240
0.659766140 0.589684670 0.661414720
0.516571310 0.683355240 0.334295690
0.410566490 0.601974280 0.675153950
0.543614080 0.355504810 0.695098080
0.540666050 0.273652290 0.583639760
0.831440610 0.781540610 0.699570690
0.120114770 0.367133100 0.672940900
0.168264280 0.648058840 0.628014230
0.694802390 0.483024160 0.767319100
0.470839480 0.596620490 0.764876190
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
0.612634600 0.227808850 0.561303820
0.081324350 0.015203430 0.619006130
0.768548630 0.858378220 0.695271960
0.147889580 0.270439170 0.674320010
0.114665960 0.614308770 0.660189820
0.780892670 0.531525030 0.765490790
0.507485750 0.603982020 0.803810510
0.386358330 0.641548150 0.713656980
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
0.30383005 0.08965663 0.60951390
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34290495 0.34814610 0.53694192
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32375705 0.59374865 0.61588489
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34269898 0.84049278 0.53933249
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81072590 0.12353845 0.61738961
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83497624 0.35338837 0.53618059
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81138706 0.65712480 0.65283914
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83732804 0.85499112 0.54542885
0.96337031 0.38720425 0.65091926
0.53922501 0.22692359 0.65155276
0.57895982 0.51438007 0.71660070
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30210921 0.18798111 0.55299661
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35646882 0.43918065 0.59530566
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19556461 0.40741503 0.51359293
0.26371942 0.07215867 0.35637056
0.15157004 0.07177300 0.63715381
0.01039297 0.14659963 0.33620262
0.89630938 0.23104241 0.65844622
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37828865 0.68965507 0.56366044
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37427258 0.94531029 0.59164483
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18366337 0.86394538 0.51952509
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91905741 0.53770042 0.67880365
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78287749 0.20073180 0.55621020
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91989013 0.42899954 0.58595570
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70298737 0.43675252 0.51440653
0.75519000 0.09940953 0.35990659
0.66537621 0.10916224 0.65278029
0.50464598 0.18786481 0.33800033
0.39359825 0.15021771 0.66286251
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82906621 0.71709488 0.58657478
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88281761 0.97903810 0.59431367
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69018268 0.90689032 0.51926419
0.77260571 0.62393463 0.35985624
0.65976614 0.58968467 0.66141472
0.51657131 0.68335524 0.33429569
0.41056649 0.60197428 0.67515395
0.54361408 0.35550481 0.69509808
0.54066605 0.27365229 0.58363976
0.83144061 0.78154061 0.69957069
0.12011477 0.36713310 0.67294090
0.16826428 0.64805884 0.62801423
0.69480239 0.48302416 0.76731910
0.47083948 0.59662049 0.76487619
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
0.61263460 0.22780885 0.56130382
0.08132435 0.01520343 0.61900613
0.76854863 0.85837822 0.69527196
0.14788958 0.27043917 0.67432001
0.11466596 0.61430877 0.66018982
0.78089267 0.53152503 0.76549079
0.50748575 0.60398202 0.80381051
0.38635833 0.64154815 0.71365698
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96061723 0.87364289 14.27949660
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34137556 3.39244701 12.57930348
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15479230 5.78567685 14.42875412
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33936852 8.19003061 12.63530899
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89997260 1.20379819 14.46400622
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13627567 3.44352936 12.56146728
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90641516 6.40323433 15.29450646
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15919237 8.33130707 12.77813256
9.38738858 3.77304212 15.24952813
5.25438105 2.21121608 15.26436956
5.64156975 5.01228400 16.78829189
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94384882 1.83174809 12.95542762
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47354625 4.27951679 13.94663050
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90564414 3.96998243 12.03229081
2.56976642 0.70313717 8.34893544
1.47694697 0.69937908 14.92703557
0.10127243 1.42851371 7.87644740
8.73392542 2.25135118 15.42586734
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68616566 6.72021969 13.20525642
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64703179 9.21140597 13.86086575
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78967465 8.41856025 12.17126756
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95558950 5.23952496 15.90279470
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62860878 1.95599489 13.03071458
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96370379 4.18030880 13.72758263
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85013389 4.25585632 12.05135157
7.35881302 0.96867827 8.43177642
6.48363871 1.06371180 15.29312774
4.91743192 1.83061483 7.91856357
3.83534730 1.46376944 15.52933077
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07868645 6.98760198 13.74208624
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.60245729 9.54006054 13.92339048
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72536089 8.83702948 12.16515528
7.52851727 6.07981869 8.43059684
6.42897239 5.74607612 15.49541241
5.03363615 6.65883213 7.83177245
4.00069126 5.86583002 15.81729069
5.29714955 3.46415263 16.28453539
5.26842300 2.66655548 13.67332553
8.10182336 7.61558180 16.38931826
1.17043676 3.57746241 15.76544406
1.63962099 6.31489272 14.71291642
6.77037682 4.70674198 17.97650633
4.58801056 5.81366097 17.91927462
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
5.96970759 2.21984233 13.15004628
0.79245049 0.14814709 14.50187753
7.48898379 8.36431206 16.28860899
1.44108339 2.63524581 15.79775341
1.11734181 5.98602123 15.46671584
7.60926806 5.17934998 17.93367327
4.94510354 5.88539408 18.83141541
3.76479920 6.25145047 16.71932736
--------------------------------------------------------------------------------------------------------
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 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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) : 0.4240089E+04 (-0.2386274E+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 = 46036.70387933
-Hartree energ DENC = -76143.14456554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32957289
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00982823
eigenvalues EBANDS = -1926.85010260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.08887226 eV
energy without entropy = 4240.09870048 energy(sigma->0) = 4240.09214833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4668302E+04 (-0.4571728E+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 = 46036.70387933
-Hartree energ DENC = -76143.14456554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32957289
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01791314
eigenvalues EBANDS = -6595.17944409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.21272787 eV
energy without entropy = -428.23064101 energy(sigma->0) = -428.21869892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141167E+03 (-0.5118750E+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 = 46036.70387933
-Hartree energ DENC = -76143.14456554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32957289
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02906834
eigenvalues EBANDS = -7109.30729991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.32942848 eV
energy without entropy = -942.35849682 energy(sigma->0) = -942.33911793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1226670E+02 (-0.1222032E+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 = 46036.70387933
-Hartree energ DENC = -76143.14456554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32957289
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02957282
eigenvalues EBANDS = -7121.57450456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.59612865 eV
energy without entropy = -954.62570147 energy(sigma->0) = -954.60598626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4020828E+00 (-0.4015355E+00)
number of electron 560.0000296 magnetization
augmentation part 51.9063182 magnetization
Broyden mixing:
rms(total) = 0.81146E+01 rms(broyden)= 0.81090E+01
rms(prec ) = 0.84266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -76143.14456554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32957289
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02897962
eigenvalues EBANDS = -7121.97599417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.99821147 eV
energy without entropy = -955.02719109 energy(sigma->0) = -955.00787134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080241E+03 (-0.4700267E+02)
number of electron 560.0000258 magnetization
augmentation part 42.2765745 magnetization
Broyden mixing:
rms(total) = 0.37523E+01 rms(broyden)= 0.37500E+01
rms(prec ) = 0.37853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -77459.48607259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.11065223
PAW double counting = 45851.20800556 -45454.58222604
entropy T*S EENTRO = 0.01479860
eigenvalues EBANDS = -5757.66030797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97409989 eV
energy without entropy = -846.98889849 energy(sigma->0) = -846.97903276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4701768E+00 (-0.1462181E+01)
number of electron 560.0000258 magnetization
augmentation part 41.5832300 magnetization
Broyden mixing:
rms(total) = 0.14575E+01 rms(broyden)= 0.14573E+01
rms(prec ) = 0.14859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -77676.42213934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.25780661
PAW double counting = 65423.85602171 -65026.93854676
entropy T*S EENTRO = 0.01185853
eigenvalues EBANDS = -5551.68997417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50392310 eV
energy without entropy = -846.51578163 energy(sigma->0) = -846.50787594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3553580E+00 (-0.9682137E-01)
number of electron 560.0000259 magnetization
augmentation part 41.8011892 magnetization
Broyden mixing:
rms(total) = 0.59608E+00 rms(broyden)= 0.59606E+00
rms(prec ) = 0.61408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
1.0857 1.0857 2.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -77780.92919884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16193218
PAW double counting = 75344.99855076 -74948.12783181
entropy T*S EENTRO = 0.01183471
eigenvalues EBANDS = -5450.68490240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14856507 eV
energy without entropy = -846.16039978 energy(sigma->0) = -846.15250998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7262685E-01 (-0.4278682E-01)
number of electron 560.0000258 magnetization
augmentation part 41.7242077 magnetization
Broyden mixing:
rms(total) = 0.86682E-01 rms(broyden)= 0.86638E-01
rms(prec ) = 0.99557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5167 1.0370 1.0370 1.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -77916.94767577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12476928
PAW double counting = 83232.27996342 -82835.98610048
entropy T*S EENTRO = 0.01199189
eigenvalues EBANDS = -5319.97993686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07593822 eV
energy without entropy = -846.08793011 energy(sigma->0) = -846.07993552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4970602E-02 (-0.6817212E-02)
number of electron 560.0000259 magnetization
augmentation part 41.6824422 magnetization
Broyden mixing:
rms(total) = 0.57552E-01 rms(broyden)= 0.57523E-01
rms(prec ) = 0.68479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
2.5555 1.7087 1.0290 1.0290 0.6766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -77944.51928495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66128834
PAW double counting = 82750.91414779 -82354.57826189
entropy T*S EENTRO = 0.01198823
eigenvalues EBANDS = -5292.98189547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07096762 eV
energy without entropy = -846.08295585 energy(sigma->0) = -846.07496370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6549904E-02 (-0.6825600E-03)
number of electron 560.0000259 magnetization
augmentation part 41.6952902 magnetization
Broyden mixing:
rms(total) = 0.31320E-01 rms(broyden)= 0.31316E-01
rms(prec ) = 0.43323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
2.4857 2.3106 1.0276 1.0276 1.0222 1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -77959.96717900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79931785
PAW double counting = 82530.88233165 -82134.45711778
entropy T*S EENTRO = 0.01214480
eigenvalues EBANDS = -5277.75496555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06441772 eV
energy without entropy = -846.07656252 energy(sigma->0) = -846.06846598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6015679E-02 (-0.7318498E-03)
number of electron 560.0000259 magnetization
augmentation part 41.6964329 magnetization
Broyden mixing:
rms(total) = 0.12450E-01 rms(broyden)= 0.12437E-01
rms(prec ) = 0.23941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
2.9725 2.5115 1.1575 1.1575 0.9037 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -77982.64946858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95156131
PAW double counting = 82215.97761789 -81819.48180211
entropy T*S EENTRO = 0.01273581
eigenvalues EBANDS = -5255.29009668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05840204 eV
energy without entropy = -846.07113785 energy(sigma->0) = -846.06264731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4286992E-03 (-0.5373035E-03)
number of electron 560.0000259 magnetization
augmentation part 41.7018789 magnetization
Broyden mixing:
rms(total) = 0.14751E-01 rms(broyden)= 0.14743E-01
rms(prec ) = 0.19930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
3.1735 2.5384 1.1904 1.1904 1.1611 1.1611 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78001.12038941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04394540
PAW double counting = 82133.92406262 -81737.37928319
entropy T*S EENTRO = 0.01366660
eigenvalues EBANDS = -5236.96102568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05797334 eV
energy without entropy = -846.07163994 energy(sigma->0) = -846.06252887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3278461E-02 (-0.3817104E-03)
number of electron 560.0000259 magnetization
augmentation part 41.6995408 magnetization
Broyden mixing:
rms(total) = 0.10010E-01 rms(broyden)= 0.99945E-02
rms(prec ) = 0.13472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
3.6082 2.4124 2.4124 1.1743 1.1743 0.8986 1.0350 1.0219 1.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78013.01360786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08352508
PAW double counting = 82191.78473325 -81795.24351611
entropy T*S EENTRO = 0.01488115
eigenvalues EBANDS = -5225.10831763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06125180 eV
energy without entropy = -846.07613295 energy(sigma->0) = -846.06621218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) :-0.4663966E-02 (-0.2007080E-03)
number of electron 560.0000259 magnetization
augmentation part 41.6984112 magnetization
Broyden mixing:
rms(total) = 0.81015E-02 rms(broyden)= 0.80496E-02
rms(prec ) = 0.10336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
3.7797 2.4731 2.4731 1.1639 1.1639 1.0275 1.0275 1.0174 0.9027 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78025.48287825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11713546
PAW double counting = 82293.72016674 -81897.18581563
entropy T*S EENTRO = 0.01842944
eigenvalues EBANDS = -5212.67400384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06591577 eV
energy without entropy = -846.08434520 energy(sigma->0) = -846.07205891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.5610901E-03 (-0.1171173E-03)
number of electron 560.0000259 magnetization
augmentation part 41.6974913 magnetization
Broyden mixing:
rms(total) = 0.97827E-02 rms(broyden)= 0.97614E-02
rms(prec ) = 0.12305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
3.8197 2.5061 2.5061 1.1307 1.1307 1.0402 1.0402 1.0003 0.8972 0.5656
0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78027.25874187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11950243
PAW double counting = 82292.77197051 -81896.23886998
entropy T*S EENTRO = 0.02020577
eigenvalues EBANDS = -5210.90159403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06647686 eV
energy without entropy = -846.08668263 energy(sigma->0) = -846.07321211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1541487E-03 (-0.1174383E-04)
number of electron 560.0000259 magnetization
augmentation part 41.6971005 magnetization
Broyden mixing:
rms(total) = 0.91021E-02 rms(broyden)= 0.91015E-02
rms(prec ) = 0.11269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
4.5435 2.6954 2.4988 1.0704 1.1047 1.1047 1.0850 1.0850 0.9941 0.8363
0.8363 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78027.30001878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12196374
PAW double counting = 82295.27856966 -81898.74763273
entropy T*S EENTRO = 0.01932991
eigenvalues EBANDS = -5210.85989312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06663100 eV
energy without entropy = -846.08596091 energy(sigma->0) = -846.07307431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.9387345E-03 (-0.4172533E-04)
number of electron 560.0000259 magnetization
augmentation part 41.6956984 magnetization
Broyden mixing:
rms(total) = 0.84590E-02 rms(broyden)= 0.84309E-02
rms(prec ) = 0.95570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
5.2397 1.4322 2.7780 2.4683 1.0601 1.0601 1.1200 1.1200 0.9459 0.9459
0.8874 0.6427 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78028.56627467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13056605
PAW double counting = 82295.13430497 -81898.60735720
entropy T*S EENTRO = 0.01657211
eigenvalues EBANDS = -5209.59643133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06756974 eV
energy without entropy = -846.08414185 energy(sigma->0) = -846.07309378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) :-0.8883719E-03 (-0.5662523E-04)
number of electron 560.0000259 magnetization
augmentation part 41.6959181 magnetization
Broyden mixing:
rms(total) = 0.77126E-02 rms(broyden)= 0.76947E-02
rms(prec ) = 0.84514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
5.3583 1.5865 2.7690 2.4868 1.0722 1.0722 1.1172 1.1172 0.9258 0.9258
0.8873 0.7581 0.7581 0.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78028.89751060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12657836
PAW double counting = 82288.39005081 -81891.86189705
entropy T*S EENTRO = 0.01476594
eigenvalues EBANDS = -5209.26149589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06845811 eV
energy without entropy = -846.08322405 energy(sigma->0) = -846.07338009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) :-0.4782524E-03 (-0.2355277E-04)
number of electron 560.0000259 magnetization
augmentation part 41.6960412 magnetization
Broyden mixing:
rms(total) = 0.71098E-02 rms(broyden)= 0.71046E-02
rms(prec ) = 0.78181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
5.3180 1.7655 2.7641 2.4862 0.9983 0.9983 1.0875 1.0875 1.1071 1.1071
0.9435 0.9435 0.8781 0.5974 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78028.51324431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12552518
PAW double counting = 82288.89248239 -81892.36411055
entropy T*S EENTRO = 0.01388172
eigenvalues EBANDS = -5209.64452111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06893636 eV
energy without entropy = -846.08281808 energy(sigma->0) = -846.07356360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.6693952E-03 (-0.2734412E-04)
number of electron 560.0000259 magnetization
augmentation part 41.6960468 magnetization
Broyden mixing:
rms(total) = 0.71326E-02 rms(broyden)= 0.71282E-02
rms(prec ) = 0.79017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
5.2974 2.0094 2.7686 2.4961 1.5361 1.5361 1.0865 1.0865 1.0967 1.0967
0.9643 0.8890 0.8890 0.6989 0.6989 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78027.45300284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12168397
PAW double counting = 82284.39629492 -81887.86802592
entropy T*S EENTRO = 0.01277065
eigenvalues EBANDS = -5210.70037687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06960576 eV
energy without entropy = -846.08237641 energy(sigma->0) = -846.07386264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.1089395E-02 (-0.1006180E-03)
number of electron 560.0000259 magnetization
augmentation part 41.6960771 magnetization
Broyden mixing:
rms(total) = 0.10524E-01 rms(broyden)= 0.10521E-01
rms(prec ) = 0.11754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
5.7303 1.6681 2.8164 2.4749 1.0526 1.5307 1.5307 1.0651 1.0651 1.1610
1.1202 0.9802 0.9286 0.9286 0.7335 0.7335 0.6631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78025.65740274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11865886
PAW double counting = 82281.19626766 -81884.66916787
entropy T*S EENTRO = 0.01191839
eigenvalues EBANDS = -5212.49201977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07069515 eV
energy without entropy = -846.08261355 energy(sigma->0) = -846.07466795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.6491988E-04 (-0.6806816E-04)
number of electron 560.0000259 magnetization
augmentation part 41.6965679 magnetization
Broyden mixing:
rms(total) = 0.75440E-02 rms(broyden)= 0.75430E-02
rms(prec ) = 0.84911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
6.0686 1.9154 1.9154 2.9052 2.4521 1.7628 1.7628 1.0434 1.0434 1.1505
1.1505 1.0427 0.9569 0.9569 0.8623 0.6989 0.6989 0.5935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78027.64675985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11519360
PAW double counting = 82277.96713246 -81881.43781756
entropy T*S EENTRO = 0.01248902
eigenvalues EBANDS = -5210.50191821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07063023 eV
energy without entropy = -846.08311925 energy(sigma->0) = -846.07479324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) :-0.2103004E-03 (-0.1898325E-03)
number of electron 560.0000259 magnetization
augmentation part 41.6973906 magnetization
Broyden mixing:
rms(total) = 0.58605E-02 rms(broyden)= 0.58355E-02
rms(prec ) = 0.66538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
6.5692 2.0882 2.0882 3.0081 2.4742 1.5026 1.5026 1.5257 1.0912 1.0912
1.0121 1.0121 0.9412 0.9412 0.8045 0.8045 0.6795 0.6795 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78030.58545748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11161299
PAW double counting = 82271.01869222 -81874.48817368
entropy T*S EENTRO = 0.01525468
eigenvalues EBANDS = -5207.56381958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07084053 eV
energy without entropy = -846.08609522 energy(sigma->0) = -846.07592543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.1352870E-03 (-0.1070196E-03)
number of electron 560.0000259 magnetization
augmentation part 41.6973390 magnetization
Broyden mixing:
rms(total) = 0.76549E-02 rms(broyden)= 0.76302E-02
rms(prec ) = 0.87560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
6.5553 2.1310 2.1310 2.9987 2.4749 1.6401 1.4365 1.4365 1.0936 1.0936
1.0206 1.0206 0.9241 0.9241 0.6690 0.6690 0.7748 0.7748 0.6460 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78031.86935122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11314317
PAW double counting = 82271.59387623 -81875.06399369
entropy T*S EENTRO = 0.01746825
eigenvalues EBANDS = -5206.28289831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07070525 eV
energy without entropy = -846.08817350 energy(sigma->0) = -846.07652800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2473607E-06 (-0.2465906E-04)
number of electron 560.0000259 magnetization
augmentation part 41.6972649 magnetization
Broyden mixing:
rms(total) = 0.76266E-02 rms(broyden)= 0.76254E-02
rms(prec ) = 0.87268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
6.5666 2.1282 2.1282 2.9979 2.4737 1.6501 1.4370 1.4370 1.1002 1.1002
1.0222 1.0222 0.9266 0.9266 0.6747 0.6747 0.7807 0.7807 0.6510 0.0010
0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78031.86720760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11315148
PAW double counting = 82271.59485374 -81875.06497160
entropy T*S EENTRO = 0.01746450
eigenvalues EBANDS = -5206.28504633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07070549 eV
energy without entropy = -846.08817000 energy(sigma->0) = -846.07652700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1920038E-05 (-0.3225020E-06)
number of electron 560.0000259 magnetization
augmentation part 41.6972649 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70387933
-Hartree energ DENC = -78031.87039350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11340758
PAW double counting = 82270.91846031 -81874.38891363
entropy T*S EENTRO = 0.01747591
eigenvalues EBANDS = -5206.28179440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07070741 eV
energy without entropy = -846.08818332 energy(sigma->0) = -846.07653272
--------------------------------------------------------------------------------------------------------
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 -90.1686 2 -90.2184 3 -89.9492 4 -89.9872 5 -89.8887
6 -90.1974 7 -90.1889 8 -90.0560 9 -90.1632 10 -89.8750
11 -89.9660 12 -90.2477 13 -90.1868 14 -90.1031 15 -90.3126
16 -90.1976 17 -90.9418 18 -90.0014 19 -90.1970 20 -90.1672
21 -90.2319 22 -90.1045 23 -90.0941 24 -90.4004 25 -89.9852
26 -90.3888 27 -90.1649 28 -91.0848 29 -90.5556 30 -90.3548
31 -90.2882 32 -75.5042 33 -76.1445 34 -76.0975 35 -75.7866
36 -76.5216 37 -75.9487 38 -76.0917 39 -75.6757 40 -76.0679
41 -76.0414 42 -76.0748 43 -75.5267 44 -76.0804 45 -76.0729
46 -76.0860 47 -76.4868 48 -75.5302 49 -75.8253 50 -76.0512
51 -75.9835 52 -76.5042 53 -76.0530 54 -76.1071 55 -75.9954
56 -76.0585 57 -76.1183 58 -76.0581 59 -76.1636 60 -76.0097
61 -75.9723 62 -76.3412 63 -75.5353 64 -76.3353 65 -76.0815
66 -76.6862 67 -76.5686 68 -76.2560 69 -76.0580 70 -76.3523
71 -76.0763 72 -76.1403 73 -76.0590 74 -76.3186 75 -76.1521
76 -76.4465 77 -76.1791 78 -76.0542 79 -75.5603 80 -75.9404
81 -76.0425 82 -76.3727 83 -76.5649 84 -76.0743 85 -76.1015
86 -76.7035 87 -76.0570 88 -76.3413 89 -76.0453 90 -76.2534
91 -76.0640 92 -75.7196 93 -76.0830 94 -76.4234 95 -75.9558
96 -76.2233 97 -76.0283 98 -76.1578 99 -75.8395 100 -75.3471
101 -76.0388 102 -38.9927 103 -40.7448 104 -39.0319 105 -40.7200
106 -39.0052 107 -40.7812 108 -39.0383 109 -40.7812 110 -40.2063
111 -40.1113 112 -40.3300 113 -40.0152 114 -39.9758 115 -39.8009
116 -40.0007 117 -39.7720
E-fermi : -1.9127 XC(G=0): -6.1450 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7471 2.00000
3 -21.6562 2.00000
4 -21.5633 2.00000
5 -21.5279 2.00000
6 -21.4429 2.00000
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11 -21.3556 2.00000
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100 -8.6397 2.00000
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103 -8.4913 2.00000
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105 -8.2390 2.00000
106 -8.2008 2.00000
107 -8.1209 2.00000
108 -8.0889 2.00000
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110 -8.0606 2.00000
111 -8.0453 2.00000
112 -7.9753 2.00000
113 -7.9574 2.00000
114 -7.9412 2.00000
115 -7.8970 2.00000
116 -7.8746 2.00000
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118 -7.8135 2.00000
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120 -7.7929 2.00000
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123 -7.6572 2.00000
124 -7.6345 2.00000
125 -7.6225 2.00000
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148 -5.5932 2.00000
149 -5.5140 2.00000
150 -5.4882 2.00000
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154 -5.3994 2.00000
155 -5.3718 2.00000
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159 -5.2786 2.00000
160 -5.2487 2.00000
161 -5.2141 2.00000
162 -5.2050 2.00000
163 -5.1948 2.00000
164 -5.1663 2.00000
165 -5.1538 2.00000
166 -5.0939 2.00000
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168 -5.0203 2.00000
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170 -4.9713 2.00000
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205 -4.1828 2.00000
206 -4.1663 2.00000
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208 -4.1265 2.00000
209 -4.1103 2.00000
210 -4.0653 2.00000
211 -4.0563 2.00000
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213 -3.9697 2.00000
214 -3.9609 2.00000
215 -3.9318 2.00000
216 -3.9016 2.00000
217 -3.8999 2.00000
218 -3.8774 2.00000
219 -3.8454 2.00000
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221 -3.7953 2.00000
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225 -3.6865 2.00000
226 -3.6591 2.00000
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233 -3.5094 2.00000
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240 -3.3954 2.00000
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244 -3.2894 2.00000
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248 -3.1881 2.00000
249 -3.1548 2.00000
250 -3.1475 2.00000
251 -3.1355 2.00000
252 -3.1109 2.00000
253 -3.0840 2.00000
254 -3.0578 2.00000
255 -3.0534 2.00000
256 -3.0344 2.00000
257 -3.0203 2.00000
258 -3.0113 2.00000
259 -3.0036 2.00000
260 -2.9652 2.00000
261 -2.9470 2.00000
262 -2.9417 2.00000
263 -2.9118 2.00000
264 -2.8872 2.00000
265 -2.8176 2.00000
266 -2.7858 2.00000
267 -2.7772 2.00000
268 -2.7452 2.00000
269 -2.7331 2.00000
270 -2.6902 2.00000
271 -2.6857 2.00000
272 -2.6396 2.00000
273 -2.6187 2.00001
274 -2.5811 2.00002
275 -2.5454 2.00007
276 -2.5226 2.00014
277 -2.4998 2.00027
278 -2.4588 2.00078
279 -2.2835 2.02492
280 -2.0757 1.98746
281 2.7076 -0.00000
282 3.0769 -0.00000
283 3.6617 0.00000
284 4.0813 0.00000
285 4.3460 0.00000
286 4.3699 0.00000
287 4.5090 0.00000
288 4.6502 0.00000
289 4.6882 0.00000
290 4.8831 0.00000
291 4.9895 0.00000
292 5.0561 0.00000
293 5.0923 0.00000
294 5.2485 0.00000
295 5.2655 0.00000
296 5.3653 0.00000
297 5.3943 0.00000
298 5.4166 0.00000
299 5.5587 0.00000
300 5.5665 0.00000
301 5.6592 0.00000
302 5.6895 0.00000
303 5.8153 0.00000
304 5.8598 0.00000
305 5.8988 0.00000
306 5.9686 0.00000
307 6.0351 0.00000
308 6.0775 0.00000
309 6.1471 0.00000
310 6.1810 0.00000
311 6.2187 0.00000
312 6.2382 0.00000
313 6.3478 0.00000
314 6.3626 0.00000
315 6.3879 0.00000
316 6.4317 0.00000
317 6.4553 0.00000
318 6.5084 0.00000
319 6.5275 0.00000
320 6.5735 0.00000
321 6.5913 0.00000
322 6.6142 0.00000
323 6.6334 0.00000
324 6.6634 0.00000
325 6.6910 0.00000
326 6.7054 0.00000
327 6.7607 0.00000
328 6.7921 0.00000
329 6.8341 0.00000
330 6.8445 0.00000
331 6.8911 0.00000
332 6.9144 0.00000
333 6.9464 0.00000
334 6.9705 0.00000
335 7.0049 0.00000
336 7.0285 0.00000
337 7.0718 0.00000
338 7.0817 0.00000
339 7.1199 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7212 2.00000
3 -21.6565 2.00000
4 -21.5940 2.00000
5 -21.5311 2.00000
6 -21.5074 2.00000
7 -21.4338 2.00000
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14 -21.2019 2.00000
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17 -21.0006 2.00000
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22 -20.7188 2.00000
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24 -20.5934 2.00000
25 -20.5675 2.00000
26 -20.4955 2.00000
27 -20.4875 2.00000
28 -20.4481 2.00000
29 -20.4029 2.00000
30 -20.3456 2.00000
31 -20.2562 2.00000
32 -20.2516 2.00000
33 -20.2218 2.00000
34 -20.2139 2.00000
35 -20.1595 2.00000
36 -20.1512 2.00000
37 -20.0931 2.00000
38 -20.0574 2.00000
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41 -19.9621 2.00000
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48 -19.8122 2.00000
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60 -19.6994 2.00000
61 -19.6874 2.00000
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63 -19.6591 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 57487.62341 57350.87907-68801.98694 -23.99294 330.29322 -96.65556
Hartree 67568.81641 67153.11890-56683.17346 22.26630 334.59686 -11.08189
E(xc) -2611.08636 -2609.56270 -2610.65175 0.74312 -0.15326 -0.27863
Local ************************117596.62339 24.00424 -670.96038 66.68582
n-local -804.47186 -796.60731 -780.85805 -10.04722 -1.54667 -3.52009
augment 337.01500 331.93463 329.04991 -0.18817 0.51204 3.01507
Kinetic 10554.56962 10472.64134 10425.30653 -4.46335 7.10340 45.28611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9131015 -25.9871749 -42.0931837 8.3219727 -0.1547957 3.4508426
in kB -11.4612783 -18.7170453 -30.3172635 5.9938312 -0.1114903 2.4854405
external PRESSURE = -20.1651957 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
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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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0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.138E+02 -.376E-02 0.133E-02 -.217E-01
-.139E+02 0.475E+01 -.490E+03 0.152E+02 -.201E+02 0.479E+03 -.120E+01 0.154E+02 0.105E+02 -.136E-01 -.126E-01 0.609E-01
-.550E+02 0.820E+02 0.856E+03 0.506E+02 -.111E+03 -.839E+03 0.438E+01 0.289E+02 -.167E+02 0.152E-02 0.516E-02 -.261E-01
-.606E+02 -.366E+02 0.808E+02 0.757E+02 0.486E+02 -.937E+02 -.151E+02 -.119E+02 0.128E+02 0.236E-02 -.996E-03 -.911E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.834E-03 -.185E-02 -.190E-01
-.105E+03 0.599E+02 -.649E+03 0.123E+03 -.674E+02 0.656E+03 -.183E+02 0.745E+01 -.747E+01 -.201E-01 -.758E-02 0.429E-01
0.447E+01 0.491E+02 0.701E+03 -.453E+01 -.641E+02 -.705E+03 0.150E+00 0.150E+02 0.370E+01 0.187E-02 -.548E-03 -.208E-01
0.457E+02 0.623E+02 -.183E+03 -.598E+02 -.756E+02 0.167E+03 0.132E+02 0.136E+02 0.174E+02 -.136E-01 -.816E-03 0.157E-01
0.117E+01 -.921E+02 0.655E+03 -.334E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.407E+01 -.226E-02 -.932E-03 -.202E-01
0.243E+02 0.149E+02 -.388E+03 -.343E+02 -.846E+01 0.400E+03 0.993E+01 -.647E+01 -.120E+02 0.707E-02 -.106E-01 0.237E-01
-.362E+02 0.227E+02 0.127E+03 0.460E+02 -.302E+02 -.112E+03 -.974E+01 0.741E+01 -.146E+02 -.624E-02 0.227E-02 -.148E-01
0.352E+02 -.108E+03 -.640E+03 -.523E+02 0.107E+03 0.620E+03 0.172E+02 0.326E+00 0.191E+02 -.428E-02 -.416E-01 0.147E+00
-.233E+02 -.528E+02 0.302E+03 0.289E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.226E-02 0.249E-02 -.199E-01
0.731E+02 -.144E+03 -.794E+03 -.556E+02 0.137E+03 0.789E+03 -.175E+02 0.725E+01 0.480E+01 0.458E-01 -.219E-01 0.106E+00
0.387E+02 0.106E+03 -.914E+03 -.448E+02 -.108E+03 0.926E+03 0.620E+01 0.230E+01 -.121E+02 0.647E-01 0.741E-01 0.134E+00
-.359E+01 -.172E+01 -.489E+03 -.170E+02 0.258E+02 0.481E+03 0.206E+02 -.240E+02 0.804E+01 0.493E-01 0.281E-01 0.834E-01
-.938E+02 -.171E+03 -.942E+03 0.122E+03 0.165E+03 0.969E+03 -.283E+02 0.634E+01 -.265E+02 -.312E-01 -.497E-01 0.628E-01
-.928E+02 0.822E+01 -.922E+03 0.115E+03 0.228E+02 0.932E+03 -.217E+02 -.310E+02 -.103E+02 -.159E-01 0.249E-01 0.801E-01
0.964E+02 -.155E+03 -.705E+03 -.107E+03 0.179E+03 0.680E+03 0.106E+02 -.241E+02 0.246E+02 -.389E-03 -.676E-02 0.728E-01
-.103E+03 0.792E+02 -.915E+03 0.898E+02 -.105E+03 0.939E+03 0.139E+02 0.256E+02 -.235E+02 -.115E-01 0.207E-01 0.222E-01
0.149E+03 -.126E+03 -.880E+03 -.175E+03 0.133E+03 0.865E+03 0.264E+02 -.706E+01 0.148E+02 0.985E-01 -.584E-01 0.422E-01
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.328E-03 -.134E-02 -.484E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.127E-02 0.634E-03 -.809E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.476E-03 -.593E-03 -.443E-02
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.105E-02 0.111E-02 -.793E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.405E-03 -.113E-02 -.454E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.129E-02 0.631E-03 -.825E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.288E-03 -.670E-03 -.420E-02
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.128E-02 0.967E-03 -.777E-02
-.318E+02 0.428E+02 -.292E+02 0.373E+02 -.462E+02 0.247E+02 -.552E+01 0.347E+01 0.437E+01 0.861E-02 -.411E-03 0.634E-02
0.470E+02 0.544E+02 -.949E+02 -.528E+02 -.590E+02 0.915E+02 0.585E+01 0.461E+01 0.336E+01 -.666E-02 -.475E-02 0.859E-02
0.483E+02 -.767E+02 -.144E+03 -.533E+02 0.832E+02 0.144E+03 0.510E+01 -.646E+01 0.619E+00 -.445E-02 -.401E-02 0.103E-01
-.245E+02 0.753E+02 -.161E+03 0.269E+02 -.830E+02 0.161E+03 -.241E+01 0.773E+01 -.380E+00 -.120E-02 0.400E-02 0.150E-01
0.331E+02 -.339E+01 -.196E+03 -.376E+02 0.734E+00 0.202E+03 0.459E+01 0.262E+01 -.631E+01 -.148E-02 -.152E-02 0.129E-01
-.875E+02 -.387E+02 -.147E+03 0.954E+02 0.429E+02 0.147E+03 -.748E+01 -.405E+01 0.184E+00 -.455E-01 -.242E-01 0.759E-02
-.120E+02 -.230E+02 -.194E+03 0.148E+02 0.235E+02 0.201E+03 -.281E+01 -.630E+00 -.750E+01 0.157E-01 -.118E-01 -.937E-02
0.524E+02 -.633E+02 -.189E+03 -.544E+02 0.661E+02 0.195E+03 0.159E+01 -.268E+01 -.624E+01 0.921E-02 -.657E-02 0.171E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.756E+02 0.569E+02 0.126E-11 -.298E-12 -.216E-11 0.103E+03 0.756E+02 -.582E+02 0.197E+00 0.985E-02 0.125E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.000778 0.101544 0.169876
3.60745 1.20693 7.19747 -0.074918 -0.055077 0.028265
2.96062 0.87364 14.27950 -0.109963 -0.063200 -0.095982
0.94443 3.87244 3.50819 -0.011765 -0.034733 0.076177
0.87618 3.72096 10.83849 -0.085590 0.450969 -0.464338
3.39064 3.61268 5.35788 -0.005226 0.016121 0.021449
3.34138 3.39245 12.57930 -0.048733 -0.108964 -0.047859
1.22142 6.14950 8.95038 -0.112967 -0.207939 0.314230
3.66488 6.08197 7.18600 -0.024182 0.004164 0.144862
3.15479 5.78568 14.42875 -0.375007 -0.142707 -0.314000
1.07195 8.73013 3.43572 0.003027 -0.001414 0.072870
0.82611 8.53496 10.86184 0.303950 -0.172024 -0.006103
3.47007 8.49364 5.35472 -0.006947 -0.041480 0.017859
3.33937 8.19003 12.63531 -0.000845 0.151909 -0.103814
6.05402 1.68671 9.06180 0.028930 -0.029800 -0.117895
8.43817 0.96283 7.22206 0.078677 -0.015268 -0.005552
7.89997 1.20380 14.46401 0.011566 0.018838 0.046658
5.77992 3.59475 3.48153 0.051711 -0.015185 0.089215
5.81259 4.13731 10.80144 -0.250796 0.805181 -0.133620
8.21829 3.38571 5.37797 0.024962 0.039660 0.019891
8.13628 3.44353 12.56147 0.013316 0.017174 -0.048483
6.12592 6.61369 9.02469 -0.058903 -0.061523 0.199097
8.50051 5.89070 7.14882 0.069858 0.035572 0.123125
7.90642 6.40323 15.29451 -0.229162 0.056374 0.233913
5.85112 8.47203 3.45956 0.038059 0.001182 0.104326
5.71534 9.01134 10.85393 0.385100 -0.688113 0.678312
8.31669 8.28469 5.30648 -0.000212 0.003892 -0.005753
8.15919 8.33131 12.77813 -0.010555 0.121576 -0.028593
9.38739 3.77304 15.24953 -0.016287 0.055476 -0.035632
5.25438 2.21122 15.26437 -0.016226 0.229627 0.240951
5.64157 5.01228 16.78829 -0.277674 0.069750 -0.212602
0.66226 0.16681 2.42295 -0.010256 -0.008820 -0.019676
0.75887 0.29854 10.27441 -0.110176 0.008902 -0.087248
2.90234 2.36454 6.28998 0.001175 0.032341 -0.014368
2.94385 1.83175 12.95543 0.017707 0.108463 -0.143178
1.46938 2.63659 2.52250 0.011782 0.028676 -0.028238
1.48663 2.71351 9.72389 -0.026690 -0.192515 -0.138230
4.03951 4.78911 6.27773 0.020538 -0.099615 -0.057789
3.47355 4.27952 13.94663 -0.125072 0.033487 -0.107118
4.49760 3.02877 4.31449 0.048416 -0.019947 -0.040252
4.33448 3.67200 11.26242 -0.423593 -0.654823 1.216007
2.13493 4.26225 4.55615 -0.060714 0.022154 -0.030624
1.90564 3.96998 12.03229 0.045722 -0.011489 0.044854
2.56977 0.70314 8.34894 0.048170 -0.006144 -0.065003
1.47695 0.69938 14.92704 -0.119691 0.034154 0.122960
0.10127 1.42851 7.87645 -0.056500 0.018801 -0.075194
8.73393 2.25135 15.42587 0.036703 -0.036439 0.024638
0.45962 5.08884 2.57202 -0.005910 0.002253 -0.012942
0.65559 5.15467 10.10537 -0.263049 0.180949 -0.485031
2.96912 7.25033 6.28584 -0.016329 0.073923 -0.059157
3.68617 6.72022 13.20526 -0.002475 0.002005 -0.147796
1.58035 7.44972 2.50044 0.009361 -0.016230 -0.024715
1.36834 7.60243 9.65692 -0.036771 0.103090 -0.028745
4.07443 9.68731 6.28742 0.020494 -0.053744 -0.027628
3.64703 9.21141 13.86087 0.066280 -0.135726 -0.059438
4.60886 7.90561 4.34981 0.037364 0.003806 -0.025318
4.25067 8.49844 11.33230 0.244700 0.085034 -0.201122
2.24022 9.12930 4.50392 -0.045592 0.024772 -0.025889
1.78967 8.41856 12.17127 0.086202 -0.003758 0.085094
2.66471 5.64461 8.39878 0.078797 0.022832 -0.114545
0.24468 6.27738 7.66230 -0.035149 0.060388 -0.123410
8.95559 5.23952 15.90279 0.083555 0.052204 0.096448
5.40179 9.64412 2.45033 0.004906 -0.010522 -0.029556
5.57307 0.80063 10.34514 0.090655 -0.043865 0.212671
7.93010 1.91788 6.01076 -0.030149 0.046571 -0.009642
7.62861 1.95599 13.03071 -0.047110 0.064885 -0.034456
6.30340 2.32626 2.53849 -0.013951 0.013313 -0.025099
6.38445 3.18246 9.61212 0.077665 -0.086610 0.132185
8.53081 4.35370 6.64493 -0.012566 -0.113905 -0.085458
8.96370 4.18031 13.72758 -0.017582 -0.023405 -0.054763
9.46665 3.22759 4.35691 0.078046 -0.024436 -0.051006
9.18737 3.20005 11.41404 1.133649 -0.328168 -1.788642
6.94432 3.96806 4.55966 -0.070234 0.016816 -0.037817
6.85013 4.25586 12.05135 0.023195 0.007839 0.010995
7.35881 0.96868 8.43178 -0.068405 0.018353 0.030939
6.48364 1.06371 15.29313 -0.053831 0.005100 0.046243
4.91743 1.83061 7.91856 0.043738 0.006568 0.033263
3.83535 1.46377 15.52933 -0.079555 0.017904 0.026086
5.36508 4.78358 2.47861 -0.008807 0.012897 -0.050768
5.69316 5.66081 10.26478 -0.188487 0.085738 -0.376670
8.01512 6.79763 5.89224 -0.034398 0.061809 -0.047255
8.07869 6.98760 13.74209 0.010394 0.071582 -0.017564
6.34351 7.18914 2.52059 0.009292 0.004888 -0.028534
6.28342 8.11344 9.62901 -0.007663 0.098171 -0.110686
8.63301 9.22321 6.59846 0.007079 -0.050327 -0.030752
8.60246 9.54006 13.92339 -0.114859 -0.086557 0.045444
9.56397 8.15141 4.28599 0.086638 -0.022088 -0.038093
9.09184 8.09275 11.38789 -0.883237 0.288239 1.968830
7.04670 8.88143 4.49138 -0.085944 0.045469 -0.055204
6.72536 8.83703 12.16516 -0.073330 0.009000 -0.046231
7.52852 6.07982 8.43060 -0.002056 -0.014634 -0.056167
6.42897 5.74608 15.49541 0.113539 -0.022796 0.212478
5.03364 6.65883 7.83177 -0.023161 0.017465 -0.096618
4.00069 5.86583 15.81729 0.094299 0.077164 0.255078
5.29715 3.46415 16.28454 0.173899 -0.057454 0.090858
5.26842 2.66656 13.67333 -0.011545 0.077293 0.044853
8.10182 7.61558 16.38932 0.162367 0.096163 -0.030625
1.17044 3.57746 15.76544 0.007976 0.039701 0.018248
1.63962 6.31489 14.71292 -0.105769 0.100275 -0.062964
6.77038 4.70674 17.97651 0.257326 -0.218051 0.081213
4.58801 5.81366 17.91927 0.578380 -0.315123 0.585123
0.96997 1.11061 2.51920 0.001623 -0.017308 -0.003995
1.91101 2.92067 1.70578 0.005229 -0.016567 0.011728
0.89969 5.98315 2.57297 0.006371 0.001915 0.002301
2.01151 7.69841 1.66639 -0.002779 -0.010901 0.028944
5.73694 0.83651 2.53741 0.004770 -0.012562 -0.018988
6.67964 2.59178 1.68331 0.003044 -0.011613 0.013509
5.73957 5.70577 2.54378 0.014095 0.012328 0.001685
6.73312 7.44186 1.66745 0.008785 -0.017393 0.022910
5.96971 2.21984 13.15005 0.007369 -0.004405 -0.026311
0.79245 0.14815 14.50188 -0.000214 -0.002991 -0.013171
7.48898 8.36431 16.28861 0.057458 0.012118 0.062960
1.44108 2.63525 15.79775 -0.002323 0.039859 -0.006473
1.11734 5.98602 15.46672 0.090236 -0.037416 0.017953
7.60927 5.17935 17.93367 0.382014 0.096526 -0.063565
4.94510 5.88539 18.83142 -0.032614 -0.163955 -0.567873
3.76480 6.25145 16.71933 -0.376444 0.066541 -0.499746
-----------------------------------------------------------------------------------
total drift: 0.065353 0.019156 0.028337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0707074146 eV
energy without entropy= -846.0881833237 energy(sigma->0) = -846.07653272
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.993 0.511 2.136
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 0.605 0.927 0.472 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.628 0.994 0.513 2.135
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 0.624 0.990 0.520 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.042
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 0.636 1.032 0.558 2.226
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.937 0.462 2.017
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.598 0.885 0.426 1.908
29 0.624 0.961 0.479 2.063
30 0.621 0.962 0.485 2.068
31 0.595 0.882 0.428 1.905
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.983 0.006 4.224
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.002 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.231
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.238 2.975 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.237 2.965 0.006 4.207
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.995 0.006 4.237
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.240 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
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 1.240 2.955 0.006 4.200
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.236
66 1.243 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.975 0.008 4.226
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 2.964 0.004 4.197
83 1.238 2.973 0.010 4.221
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.944 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
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 1.240 2.967 0.006 4.213
93 1.231 3.007 0.005 4.242
94 1.236 3.003 0.008 4.247
95 1.226 2.990 0.004 4.221
96 1.245 2.982 0.010 4.238
97 1.244 2.952 0.011 4.208
98 1.245 2.957 0.011 4.213
99 1.241 2.967 0.010 4.218
100 1.244 2.956 0.011 4.210
101 1.245 2.940 0.010 4.195
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.151 0.005 0.000 0.156
117 0.134 0.006 0.000 0.141
--------------------------------------------------
tot 108.07 239.27 16.07 363.41
total amount of memory used by VASP MPI-rank0 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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): 1101.635
User time (sec): 899.420
System time (sec): 202.215
Elapsed time (sec): 1102.412
Maximum memory used (kb): 945272.
Average memory used (kb): N/A
Minor page faults: 341300
Major page faults: 0
Voluntary context switches: 24901