iterations/neb0_image06_iter39_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 08:35:31
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 78 1.63 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.348 0.537- 43 1.64 35 1.65 39 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 0.617- 39 1.62 94 1.64 99 1.64 51 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 55 1.62 51 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 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
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 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.61 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.810 0.656 0.653- 92 1.62 97 1.63 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 1.67
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.854 0.546- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.540 0.227 0.652- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.577 0.515 0.716- 95 1.66 100 1.68 92 1.68 101 1.72 94 2.06
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 0.189 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.439 0.596- 10 1.62 7 1.65
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 0.379 0.690 0.564- 14 1.62 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 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 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.519- 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 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.108 0.652- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 0.663- 30 1.62 3 1.63
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.717 0.587- 28 1.65 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.884 0.979 0.594- 17 1.67 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 1.67
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.660 0.589 0.661- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.603 0.676- 117 1.00 10 1.64 31 2.06
95 0.544 0.356 0.695- 30 1.61 31 1.66
96 0.541 0.272 0.584- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.167 0.648 0.628- 114 0.97 10 1.64
100 0.693 0.483 0.768- 115 0.97 31 1.68
101 0.474 0.597 0.765- 116 0.95 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.613 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 0.114 0.614 0.660- 99 0.97
115 0.780 0.531 0.766- 100 0.97
116 0.505 0.605 0.804- 101 0.95
117 0.387 0.642 0.714- 94 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.304246650 0.089714080 0.609547400
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343504120 0.347813120 0.536770940
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323980900 0.594100710 0.616513390
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342611240 0.841315940 0.539043260
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810643490 0.123142890 0.617373290
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835164550 0.353321260 0.536210390
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.810469740 0.656459980 0.652814270
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837521510 0.854499010 0.545577320
0.963382530 0.387673180 0.651037590
0.540188140 0.226963270 0.651836990
0.577371190 0.514994650 0.716190120
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302189350 0.188564750 0.553051470
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357107800 0.439154140 0.595758800
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195787660 0.407462220 0.513791270
0.263719420 0.072158670 0.356370560
0.151643240 0.071628530 0.637031300
0.010392970 0.146599630 0.336202620
0.896268980 0.230945220 0.658385300
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378706620 0.689733270 0.563555340
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374049350 0.944932450 0.591626870
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183638830 0.863953750 0.519450800
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919102120 0.538306200 0.678554400
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783243150 0.200674950 0.556149710
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919814980 0.429050260 0.585966880
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703072180 0.436728720 0.514463450
0.755190000 0.099409530 0.359906590
0.664672540 0.108275980 0.652445400
0.504645980 0.187864810 0.338000330
0.394610810 0.150136260 0.662669510
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829682080 0.716802640 0.586699990
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.883984150 0.979047450 0.594018900
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690338950 0.907078880 0.519290870
0.772605710 0.623934630 0.359856240
0.659871160 0.589274290 0.661241140
0.516571310 0.683355240 0.334295690
0.410977440 0.603298250 0.676073470
0.544092790 0.355520570 0.694792050
0.540746060 0.272446530 0.583856340
0.830217550 0.780232480 0.699069910
0.120582570 0.366845030 0.672923200
0.167304600 0.647871190 0.627713570
0.693348650 0.483308510 0.767602170
0.474132470 0.596837420 0.765118340
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
0.612793470 0.227931710 0.561143130
0.081080270 0.015037230 0.619004430
0.768701330 0.857794020 0.695174700
0.148113590 0.269955610 0.674373710
0.114445090 0.614316450 0.660164390
0.780361660 0.531151900 0.765971900
0.505053080 0.604635530 0.803622060
0.387131540 0.642129080 0.714448720
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
0.30424665 0.08971408 0.60954740
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34350412 0.34781312 0.53677094
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32398090 0.59410071 0.61651339
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34261124 0.84131594 0.53904326
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81064349 0.12314289 0.61737329
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83516455 0.35332126 0.53621039
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81046974 0.65645998 0.65281427
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83752151 0.85449901 0.54557732
0.96338253 0.38767318 0.65103759
0.54018814 0.22696327 0.65183699
0.57737119 0.51499465 0.71619012
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30218935 0.18856475 0.55305147
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35710780 0.43915414 0.59575880
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19578766 0.40746222 0.51379127
0.26371942 0.07215867 0.35637056
0.15164324 0.07162853 0.63703130
0.01039297 0.14659963 0.33620262
0.89626898 0.23094522 0.65838530
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37870662 0.68973327 0.56355534
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37404935 0.94493245 0.59162687
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18363883 0.86395375 0.51945080
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91910212 0.53830620 0.67855440
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78324315 0.20067495 0.55614971
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91981498 0.42905026 0.58596688
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70307218 0.43672872 0.51446345
0.75519000 0.09940953 0.35990659
0.66467254 0.10827598 0.65244540
0.50464598 0.18786481 0.33800033
0.39461081 0.15013626 0.66266951
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82968208 0.71680264 0.58669999
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88398415 0.97904745 0.59401890
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69033895 0.90707888 0.51929087
0.77260571 0.62393463 0.35985624
0.65987116 0.58927429 0.66124114
0.51657131 0.68335524 0.33429569
0.41097744 0.60329825 0.67607347
0.54409279 0.35552057 0.69479205
0.54074606 0.27244653 0.58385634
0.83021755 0.78023248 0.69906991
0.12058257 0.36684503 0.67292320
0.16730460 0.64787119 0.62771357
0.69334865 0.48330851 0.76760217
0.47413247 0.59683742 0.76511834
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
0.61279347 0.22793171 0.56114313
0.08108027 0.01503723 0.61900443
0.76870133 0.85779402 0.69517470
0.14811359 0.26995561 0.67437371
0.11444509 0.61431645 0.66016439
0.78036166 0.53115190 0.76597190
0.50505308 0.60463553 0.80362206
0.38713154 0.64212908 0.71444872
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96467672 0.87420270 14.28028143
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34721407 3.38920234 12.57529782
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15697356 5.78910743 14.44347842
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33851356 8.19805174 12.62853300
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89916957 1.19994373 14.46362388
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13811063 3.44287542 12.56216543
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.89747650 6.39675611 15.29392382
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16107760 8.32651179 12.78161087
9.38750765 3.77761152 15.25230033
5.26376610 2.21160273 15.27102841
5.62608963 5.01827267 16.77867295
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94462973 1.83743526 12.95671286
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47977268 4.27925847 13.95724652
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90781761 3.97044226 12.03693746
2.56976642 0.70313717 8.34893544
1.47766026 0.69797132 14.92416545
0.10127243 1.42851371 7.87644740
8.73353175 2.25040413 15.42444013
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.69023849 6.72098170 13.20279417
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64485656 9.20772417 13.86044499
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78943552 8.41864181 12.16952712
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95602517 5.24542787 15.89695535
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63217189 1.95544093 13.02929744
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96297151 4.18080303 13.72784456
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85096031 4.25562440 12.05268508
7.35881302 0.96867827 8.43177642
6.47678192 1.05507580 15.28528205
4.91743192 1.83061483 7.91856357
3.84521401 1.46297576 15.52480923
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08468769 6.98475430 13.74501962
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.61382443 9.54015165 13.91648470
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72688364 8.83886687 12.16578033
7.52851727 6.07981869 8.43059684
6.42999574 5.74207725 15.49134583
5.03363615 6.65883213 7.83177245
4.00469569 5.87873120 15.83883291
5.30181426 3.46430620 16.27736581
5.26920265 2.65480617 13.67839950
8.08990548 7.60283496 16.37758615
1.17499515 3.57465536 15.76502939
1.63026956 6.31306419 14.70587265
6.75621112 4.70951278 17.98313801
4.62009851 5.81577481 17.92494763
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
5.97125567 2.22103952 13.14628168
0.79007210 0.14652758 14.50183770
7.49047174 8.35861942 16.28633042
1.44326622 2.63053385 15.79901148
1.11518958 5.98609607 15.46612008
7.60409373 5.17571408 17.94494456
4.92139883 5.89176209 18.82700046
3.77233361 6.25711124 16.73787599
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4240766E+04 (-0.2386354E+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 = 46046.89674856
-Hartree energ DENC = -76151.96042173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39665315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00642020
eigenvalues EBANDS = -1927.62096022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.76551597 eV
energy without entropy = 4240.77193617 energy(sigma->0) = 4240.76765604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4668735E+04 (-0.4572808E+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 = 46046.89674856
-Hartree energ DENC = -76151.96042173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39665315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01974498
eigenvalues EBANDS = -6596.38178411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.96914275 eV
energy without entropy = -427.98888773 energy(sigma->0) = -427.97572441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5144137E+03 (-0.5121551E+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 = 46046.89674856
-Hartree energ DENC = -76151.96042173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39665315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01499450
eigenvalues EBANDS = -7110.79073739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.38284651 eV
energy without entropy = -942.39784101 energy(sigma->0) = -942.38784467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1228417E+02 (-0.1223744E+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 = 46046.89674856
-Hartree energ DENC = -76151.96042173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39665315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01500017
eigenvalues EBANDS = -7123.07490888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.66701233 eV
energy without entropy = -954.68201249 energy(sigma->0) = -954.67201238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4026770E+00 (-0.4021201E+00)
number of electron 560.0000201 magnetization
augmentation part 51.9218666 magnetization
Broyden mixing:
rms(total) = 0.81156E+01 rms(broyden)= 0.81100E+01
rms(prec ) = 0.84277E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -76151.96042173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39665315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01488869
eigenvalues EBANDS = -7123.47747437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06968929 eV
energy without entropy = -955.08457798 energy(sigma->0) = -955.07465218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081477E+03 (-0.4703557E+02)
number of electron 560.0000177 magnetization
augmentation part 42.2920168 magnetization
Broyden mixing:
rms(total) = 0.37515E+01 rms(broyden)= 0.37492E+01
rms(prec ) = 0.37846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -77468.43613969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.21181395
PAW double counting = 45848.93523719 -45452.32824533
entropy T*S EENTRO = 0.01161670
eigenvalues EBANDS = -5758.93015893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92195656 eV
energy without entropy = -846.93357326 energy(sigma->0) = -846.92582879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4670533E+00 (-0.1469383E+01)
number of electron 560.0000178 magnetization
augmentation part 41.5958163 magnetization
Broyden mixing:
rms(total) = 0.14573E+01 rms(broyden)= 0.14571E+01
rms(prec ) = 0.14858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -77686.16012648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.38182964
PAW double counting = 65419.47171861 -65022.58285933
entropy T*S EENTRO = 0.01159990
eigenvalues EBANDS = -5552.19098511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45490323 eV
energy without entropy = -846.46650313 energy(sigma->0) = -846.45876986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3607694E+00 (-0.9758030E-01)
number of electron 560.0000177 magnetization
augmentation part 41.8154593 magnetization
Broyden mixing:
rms(total) = 0.59635E+00 rms(broyden)= 0.59633E+00
rms(prec ) = 0.61443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0848 1.0848 2.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -77791.12598964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.27153907
PAW double counting = 75318.98460873 -74922.14634584
entropy T*S EENTRO = 0.01160600
eigenvalues EBANDS = -5450.70347166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09413378 eV
energy without entropy = -846.10573978 energy(sigma->0) = -846.09800245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7493587E-01 (-0.4313566E-01)
number of electron 560.0000177 magnetization
augmentation part 41.7376857 magnetization
Broyden mixing:
rms(total) = 0.87055E-01 rms(broyden)= 0.87011E-01
rms(prec ) = 0.10011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
2.5173 1.0380 1.0380 1.4256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -77927.55179033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22440511
PAW double counting = 83190.05549579 -82793.80264977
entropy T*S EENTRO = 0.01160723
eigenvalues EBANDS = -5319.57018548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01919791 eV
energy without entropy = -846.03080514 energy(sigma->0) = -846.02306699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5239409E-02 (-0.7257178E-02)
number of electron 560.0000178 magnetization
augmentation part 41.6947317 magnetization
Broyden mixing:
rms(total) = 0.57788E-01 rms(broyden)= 0.57756E-01
rms(prec ) = 0.68751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
2.5572 1.6767 1.0252 1.0252 0.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -77956.25172904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79212132
PAW double counting = 82726.60665103 -82330.31075862
entropy T*S EENTRO = 0.01160687
eigenvalues EBANDS = -5291.47576963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01395850 eV
energy without entropy = -846.02556538 energy(sigma->0) = -846.01782746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6357994E-02 (-0.6666775E-03)
number of electron 560.0000178 magnetization
augmentation part 41.7085382 magnetization
Broyden mixing:
rms(total) = 0.32594E-01 rms(broyden)= 0.32590E-01
rms(prec ) = 0.44558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
2.4817 2.2908 1.0340 1.0340 1.0332 1.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -77970.80214610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91516385
PAW double counting = 82528.46997916 -82132.08723694
entropy T*S EENTRO = 0.01161497
eigenvalues EBANDS = -5277.12889499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00760051 eV
energy without entropy = -846.01921547 energy(sigma->0) = -846.01147216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6295750E-02 (-0.8323133E-03)
number of electron 560.0000177 magnetization
augmentation part 41.7090941 magnetization
Broyden mixing:
rms(total) = 0.12887E-01 rms(broyden)= 0.12872E-01
rms(prec ) = 0.24195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.9361 2.5099 1.1508 1.1508 0.9111 0.9410 0.9410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -77994.39888491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07477794
PAW double counting = 82196.28741032 -81799.83097897
entropy T*S EENTRO = 0.01164729
eigenvalues EBANDS = -5253.75919597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00130476 eV
energy without entropy = -846.01295205 energy(sigma->0) = -846.00518719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4219387E-03 (-0.5397199E-03)
number of electron 560.0000177 magnetization
augmentation part 41.7149039 magnetization
Broyden mixing:
rms(total) = 0.15146E-01 rms(broyden)= 0.15139E-01
rms(prec ) = 0.20353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
3.1790 2.5359 1.1687 1.1687 1.1471 1.1471 0.8795 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78012.06402672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16212044
PAW double counting = 82113.96644467 -81717.45893536
entropy T*S EENTRO = 0.01169425
eigenvalues EBANDS = -5236.23209964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00088282 eV
energy without entropy = -846.01257706 energy(sigma->0) = -846.00478090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2967760E-02 (-0.3580790E-03)
number of electron 560.0000177 magnetization
augmentation part 41.7128227 magnetization
Broyden mixing:
rms(total) = 0.10795E-01 rms(broyden)= 0.10785E-01
rms(prec ) = 0.14215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
3.6402 2.4394 2.4394 1.1379 1.1379 0.9705 0.9705 1.0085 1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78023.09948561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20260629
PAW double counting = 82156.71022538 -81760.20208698
entropy T*S EENTRO = 0.01171617
eigenvalues EBANDS = -5225.24074538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00385058 eV
energy without entropy = -846.01556675 energy(sigma->0) = -846.00775597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5493478E-02 (-0.1598810E-03)
number of electron 560.0000177 magnetization
augmentation part 41.7114715 magnetization
Broyden mixing:
rms(total) = 0.45199E-02 rms(broyden)= 0.45132E-02
rms(prec ) = 0.61637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
5.1933 2.7948 2.4739 1.0851 1.0851 1.1076 1.1076 0.9272 0.9149 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78035.80767676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23912142
PAW double counting = 82280.97039279 -81884.47003028
entropy T*S EENTRO = 0.01177630
eigenvalues EBANDS = -5212.56684709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00934406 eV
energy without entropy = -846.02112036 energy(sigma->0) = -846.01326949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2388306E-02 (-0.6344107E-04)
number of electron 560.0000177 magnetization
augmentation part 41.7089228 magnetization
Broyden mixing:
rms(total) = 0.40800E-02 rms(broyden)= 0.40780E-02
rms(prec ) = 0.47288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
5.5050 2.7761 2.4754 0.9834 0.9834 1.0943 1.0943 0.9080 0.9080 0.9813
0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78040.79989450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.25027992
PAW double counting = 82280.20955927 -81883.71469648
entropy T*S EENTRO = 0.01179785
eigenvalues EBANDS = -5207.58269797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01173236 eV
energy without entropy = -846.02353021 energy(sigma->0) = -846.01566498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9723180E-03 (-0.1670642E-04)
number of electron 560.0000177 magnetization
augmentation part 41.7097067 magnetization
Broyden mixing:
rms(total) = 0.25199E-02 rms(broyden)= 0.25189E-02
rms(prec ) = 0.30776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7481
5.8396 2.7624 2.4642 1.4427 1.4427 1.0949 1.0949 0.9613 0.9613 0.9280
0.9929 0.9929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78041.49999633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.24378421
PAW double counting = 82268.07103351 -81871.57479761
entropy T*S EENTRO = 0.01179627
eigenvalues EBANDS = -5206.87844429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01270468 eV
energy without entropy = -846.02450095 energy(sigma->0) = -846.01663677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1056516E-02 (-0.4137066E-05)
number of electron 560.0000177 magnetization
augmentation part 41.7098260 magnetization
Broyden mixing:
rms(total) = 0.11521E-02 rms(broyden)= 0.11516E-02
rms(prec ) = 0.16271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
7.1842 3.2097 2.5119 2.3761 0.9572 0.9572 1.1768 1.1768 0.8610 1.0349
1.0349 0.9756 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78042.14026350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.24006596
PAW double counting = 82257.49061336 -81860.99608756
entropy T*S EENTRO = 0.01179711
eigenvalues EBANDS = -5206.23380611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01376120 eV
energy without entropy = -846.02555831 energy(sigma->0) = -846.01769357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.7750268E-03 (-0.3864420E-05)
number of electron 560.0000177 magnetization
augmentation part 41.7099732 magnetization
Broyden mixing:
rms(total) = 0.95708E-03 rms(broyden)= 0.95667E-03
rms(prec ) = 0.11079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
7.3297 3.2301 2.4996 2.4188 1.3197 1.3197 0.9867 0.9867 1.0600 1.0600
1.0752 0.9853 0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78042.78873853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23592552
PAW double counting = 82251.96767274 -81855.47462931
entropy T*S EENTRO = 0.01180022
eigenvalues EBANDS = -5205.58048641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01453622 eV
energy without entropy = -846.02633644 energy(sigma->0) = -846.01846963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1267419E-03 (-0.3107103E-05)
number of electron 560.0000177 magnetization
augmentation part 41.7099085 magnetization
Broyden mixing:
rms(total) = 0.75877E-03 rms(broyden)= 0.75774E-03
rms(prec ) = 0.85529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8018
7.4597 3.3106 2.5702 2.4462 1.0288 1.0288 1.2053 1.2053 1.0696 1.0696
0.9644 0.9174 0.9174 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78042.81014037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23728017
PAW double counting = 82251.78614234 -81855.29243462
entropy T*S EENTRO = 0.01180270
eigenvalues EBANDS = -5205.56123273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01466296 eV
energy without entropy = -846.02646566 energy(sigma->0) = -846.01859720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5046307E-04 (-0.4103196E-06)
number of electron 560.0000177 magnetization
augmentation part 41.7100060 magnetization
Broyden mixing:
rms(total) = 0.46261E-03 rms(broyden)= 0.46250E-03
rms(prec ) = 0.54521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8542
7.6685 3.6253 2.6702 2.4335 1.5579 1.5579 1.1149 1.1149 0.9828 0.9828
1.0838 1.0838 1.0603 0.9310 0.9310 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78042.80390982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23664264
PAW double counting = 82251.02217893 -81854.52806803
entropy T*S EENTRO = 0.01180229
eigenvalues EBANDS = -5205.56727899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01471343 eV
energy without entropy = -846.02651572 energy(sigma->0) = -846.01864752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6821341E-04 (-0.5253877E-06)
number of electron 560.0000177 magnetization
augmentation part 41.7099849 magnetization
Broyden mixing:
rms(total) = 0.24290E-03 rms(broyden)= 0.24256E-03
rms(prec ) = 0.28722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
8.1469 4.3860 2.8661 2.4845 1.5876 1.3754 1.3754 1.0161 1.0161 0.9791
0.9791 1.1859 1.0185 1.0185 0.8859 0.8859 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78042.81521780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23750977
PAW double counting = 82251.54628595 -81855.05156996
entropy T*S EENTRO = 0.01180297
eigenvalues EBANDS = -5205.55751212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01478164 eV
energy without entropy = -846.02658461 energy(sigma->0) = -846.01871596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1709431E-04 (-0.3346992E-06)
number of electron 560.0000177 magnetization
augmentation part 41.7099391 magnetization
Broyden mixing:
rms(total) = 0.29143E-03 rms(broyden)= 0.29128E-03
rms(prec ) = 0.31385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
8.1914 4.4847 2.8580 2.4972 1.6682 1.3988 1.3988 1.1083 1.1083 0.9824
0.9824 1.0661 1.0661 1.0965 0.9781 0.8687 0.8687 0.7996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78042.82292635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23809776
PAW double counting = 82251.59712932 -81855.10216073
entropy T*S EENTRO = 0.01180321
eigenvalues EBANDS = -5205.55066150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01479874 eV
energy without entropy = -846.02660195 energy(sigma->0) = -846.01873314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2456123E-05 (-0.1318431E-06)
number of electron 560.0000177 magnetization
augmentation part 41.7099391 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.89674856
-Hartree energ DENC = -78042.82271557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23806759
PAW double counting = 82251.94687737 -81855.45192960
entropy T*S EENTRO = 0.01180294
eigenvalues EBANDS = -5205.55082348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01480119 eV
energy without entropy = -846.02660413 energy(sigma->0) = -846.01873551
--------------------------------------------------------------------------------------------------------
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 -90.1724 2 -90.2235 3 -89.9566 4 -89.9885 5 -89.8977
6 -90.2006 7 -90.1904 8 -90.0599 9 -90.1681 10 -89.9421
11 -89.9677 12 -90.2379 13 -90.1902 14 -90.0762 15 -90.3192
16 -90.2009 17 -90.9531 18 -90.0020 19 -90.2133 20 -90.1697
21 -90.2104 22 -90.1101 23 -90.0982 24 -90.3349 25 -89.9863
26 -90.3974 27 -90.1676 28 -91.0663 29 -90.5642 30 -90.3168
31 -90.2864 32 -75.5055 33 -76.1445 34 -76.1024 35 -75.8029
36 -76.5190 37 -75.9618 38 -76.0967 39 -75.6130 40 -76.0691
41 -76.0885 42 -76.0756 43 -75.5108 44 -76.0880 45 -76.0555
46 -76.0920 47 -76.4579 48 -75.5306 49 -75.8380 50 -76.0564
51 -75.8876 52 -76.5024 53 -76.0549 54 -76.1120 55 -75.9963
56 -76.0603 57 -76.1509 58 -76.0593 59 -76.1719 60 -76.0173
61 -75.9801 62 -76.3289 63 -75.5356 64 -76.3426 65 -76.0858
66 -76.6572 67 -76.5649 68 -76.2666 69 -76.0630 70 -76.3265
71 -76.0781 72 -76.1414 73 -76.0600 74 -76.3102 75 -76.1579
76 -76.4568 77 -76.1871 78 -76.0279 79 -75.5596 80 -75.9515
81 -76.0471 82 -76.3457 83 -76.5620 84 -76.0814 85 -76.1057
86 -76.6882 87 -76.0597 88 -76.3135 89 -76.0464 90 -76.2289
91 -76.0707 92 -75.7292 93 -76.0903 94 -76.5802 95 -75.9856
96 -76.1835 97 -76.0209 98 -76.1437 99 -75.8517 100 -75.1423
101 -76.0544 102 -38.9934 103 -40.7444 104 -39.0322 105 -40.7206
106 -39.0050 107 -40.7792 108 -39.0374 109 -40.7797 110 -40.1824
111 -40.0777 112 -40.3813 113 -39.9877 114 -39.9730 115 -39.5905
116 -40.3801 117 -39.9277
E-fermi : -1.7206 XC(G=0): -6.1271 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7509 2.00000
3 -21.7367 2.00000
4 -21.5744 2.00000
5 -21.5326 2.00000
6 -21.4482 2.00000
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258 -3.0099 2.00000
259 -2.9917 2.00000
260 -2.9605 2.00000
261 -2.9426 2.00000
262 -2.9329 2.00000
263 -2.9111 2.00000
264 -2.8857 2.00000
265 -2.8168 2.00000
266 -2.7816 2.00000
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268 -2.7462 2.00000
269 -2.7322 2.00000
270 -2.6866 2.00000
271 -2.6810 2.00000
272 -2.6472 2.00000
273 -2.6195 2.00000
274 -2.5839 2.00000
275 -2.5476 2.00000
276 -2.5232 2.00000
277 -2.4798 2.00000
278 -2.4600 2.00000
279 -2.2728 2.00067
280 -1.8909 2.00414
281 2.7141 -0.00000
282 3.0758 -0.00000
283 3.6767 0.00000
284 4.0934 0.00000
285 4.3436 0.00000
286 4.3689 0.00000
287 4.5123 0.00000
288 4.6649 0.00000
289 4.6929 0.00000
290 4.9012 0.00000
291 5.0021 0.00000
292 5.0679 0.00000
293 5.1180 0.00000
294 5.2468 0.00000
295 5.2692 0.00000
296 5.3672 0.00000
297 5.4024 0.00000
298 5.4217 0.00000
299 5.5621 0.00000
300 5.5710 0.00000
301 5.6751 0.00000
302 5.7135 0.00000
303 5.8187 0.00000
304 5.8758 0.00000
305 5.9105 0.00000
306 5.9746 0.00000
307 6.0449 0.00000
308 6.0927 0.00000
309 6.1508 0.00000
310 6.2011 0.00000
311 6.2204 0.00000
312 6.2592 0.00000
313 6.3564 0.00000
314 6.3688 0.00000
315 6.3950 0.00000
316 6.4489 0.00000
317 6.4613 0.00000
318 6.5104 0.00000
319 6.5367 0.00000
320 6.5800 0.00000
321 6.6007 0.00000
322 6.6204 0.00000
323 6.6332 0.00000
324 6.6810 0.00000
325 6.7052 0.00000
326 6.7393 0.00000
327 6.7665 0.00000
328 6.8014 0.00000
329 6.8366 0.00000
330 6.8560 0.00000
331 6.9004 0.00000
332 6.9156 0.00000
333 6.9585 0.00000
334 6.9809 0.00000
335 7.0135 0.00000
336 7.0325 0.00000
337 7.0882 0.00000
338 7.1066 0.00000
339 7.1473 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7620 2.00000
3 -21.6701 2.00000
4 -21.6174 2.00000
5 -21.5666 2.00000
6 -21.5097 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.194 26.784 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.784 37.381 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.004 -0.005 7.984 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.008 0.075 -0.081 -0.005 -0.033
-7.078 3.881 -0.117 -0.003 -0.042 0.047 0.003 0.019
0.199 -0.117 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.008 -0.003 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.018
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57490.86106 57357.69124-68801.84403 -27.29196 339.89129 -105.86172
Hartree 67565.84278 67153.60912-56676.62540 20.58856 338.06086 -14.45778
E(xc) -2611.21014 -2609.67641 -2610.74020 0.73474 -0.16214 -0.26878
Local ************************117591.90311 29.11406 -683.37225 78.07338
n-local -804.93346 -797.06965 -782.03381 -9.97195 -1.25005 -3.98098
augment 337.17173 332.06458 329.09703 -0.20578 0.49105 3.07351
Kinetic 10555.75003 10473.29156 10425.08159 -4.74888 6.72515 46.21414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8140658 -25.9597805 -41.5645251 8.2188083 0.3839018 2.7917679
in kB -11.3899486 -18.6973148 -29.9365016 5.9195279 0.2765021 2.0107475
external PRESSURE = -20.0079217 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.105E+03 0.805E+02 -.914E+03 0.911E+02 -.105E+03 0.937E+03 0.148E+02 0.248E+02 -.233E+02 0.415E-03 -.562E-03 0.402E-03
0.148E+03 -.128E+03 -.878E+03 -.173E+03 0.135E+03 0.862E+03 0.244E+02 -.717E+01 0.157E+02 -.836E-05 -.740E-03 0.956E-04
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.721E-04 0.157E-03 0.535E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.136E-03 -.187E-03 0.170E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.765E-04 0.176E-03 0.131E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.136E-03 0.490E-04 0.179E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.735E-04 0.138E-03 0.101E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.510E-05 -.170E-03 0.165E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.672E-04 0.148E-03 0.196E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.954E-05 0.391E-04 0.199E-03
-.320E+02 0.417E+02 -.282E+02 0.375E+02 -.451E+02 0.238E+02 -.554E+01 0.338E+01 0.445E+01 0.437E-04 -.132E-04 0.544E-04
0.467E+02 0.541E+02 -.955E+02 -.525E+02 -.587E+02 0.921E+02 0.584E+01 0.459E+01 0.332E+01 -.587E-04 0.798E-04 0.229E-04
0.475E+02 -.782E+02 -.145E+03 -.526E+02 0.849E+02 0.144E+03 0.508E+01 -.663E+01 0.552E+00 0.201E-05 0.224E-04 0.142E-04
-.241E+02 0.752E+02 -.161E+03 0.265E+02 -.828E+02 0.161E+03 -.238E+01 0.770E+01 -.389E+00 -.871E-04 0.154E-04 0.152E-03
0.322E+02 -.351E+01 -.196E+03 -.366E+02 0.892E+00 0.203E+03 0.452E+01 0.260E+01 -.634E+01 -.783E-04 -.764E-04 0.138E-03
-.878E+02 -.376E+02 -.147E+03 0.953E+02 0.415E+02 0.147E+03 -.738E+01 -.391E+01 0.130E+00 0.155E-03 -.612E-04 0.145E-04
-.909E+01 -.238E+02 -.198E+03 0.123E+02 0.244E+02 0.208E+03 -.267E+01 -.776E+00 -.846E+01 0.406E-04 -.118E-03 -.298E-04
0.533E+02 -.634E+02 -.190E+03 -.554E+02 0.662E+02 0.196E+03 0.160E+01 -.271E+01 -.642E+01 0.142E-04 -.112E-03 -.775E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.751E+02 0.549E+02 0.134E-11 0.568E-12 0.202E-11 0.103E+03 0.751E+02 -.549E+02 0.226E-02 -.503E-02 0.391E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.007084 0.090443 0.173169
3.60745 1.20693 7.19747 -0.075513 -0.055853 0.024605
2.96468 0.87420 14.28028 -0.145275 -0.065831 -0.099777
0.94443 3.87244 3.50819 -0.012453 -0.034603 0.073436
0.87618 3.72096 10.83849 0.000251 0.467593 -0.339782
3.39064 3.61268 5.35788 -0.004836 0.015857 0.017687
3.34721 3.38920 12.57530 -0.129946 0.242176 0.362952
1.22142 6.14950 8.95038 -0.108533 -0.193364 0.312727
3.66488 6.08197 7.18600 -0.024927 0.004090 0.142470
3.15697 5.78911 14.44348 -0.330676 -0.097735 -0.753917
1.07195 8.73013 3.43572 0.002489 -0.001604 0.070765
0.82611 8.53496 10.86184 0.237153 -0.174866 -0.026283
3.47007 8.49364 5.35472 -0.006585 -0.041900 0.015078
3.33851 8.19805 12.62853 0.011676 -0.273754 0.171645
6.05402 1.68671 9.06180 0.034725 -0.036574 -0.121588
8.43817 0.96283 7.22206 0.078926 -0.016028 -0.005955
7.89917 1.19994 14.46362 0.078528 0.045485 -0.017676
5.77992 3.59475 3.48153 0.052155 -0.014916 0.085192
5.81259 4.13731 10.80144 -0.170018 0.826136 -0.105080
8.21829 3.38571 5.37797 0.024932 0.039149 0.016858
8.13811 3.44288 12.56217 -0.029347 0.030499 -0.028635
6.12592 6.61369 9.02469 -0.054707 -0.060079 0.197559
8.50051 5.89070 7.14882 0.068429 0.035184 0.121581
7.89748 6.39676 15.29392 -0.023505 0.047512 -0.001844
5.85112 8.47203 3.45956 0.038572 0.000815 0.100791
5.71534 9.01134 10.85393 0.455334 -0.685821 0.709871
8.31669 8.28469 5.30648 -0.000002 0.004589 -0.007764
8.16108 8.32651 12.78161 -0.032984 0.174326 -0.126393
9.38751 3.77761 15.25230 0.051365 -0.102474 -0.101184
5.26377 2.21160 15.27103 -0.179936 0.078582 -0.024217
5.62609 5.01827 16.77867 0.315231 -0.076378 0.097832
0.66226 0.16681 2.42295 -0.010026 -0.009302 -0.018760
0.75887 0.29854 10.27441 -0.103142 0.018455 -0.098217
2.90234 2.36454 6.28998 0.001680 0.031471 -0.012287
2.94463 1.83744 12.95671 -0.002799 -0.103417 -0.104705
1.46938 2.63659 2.52250 0.011075 0.026960 -0.025926
1.48663 2.71351 9.72389 -0.020516 -0.185013 -0.132328
4.03951 4.78911 6.27773 0.020643 -0.098991 -0.055870
3.47977 4.27926 13.95725 -0.152847 0.068507 -0.246557
4.49760 3.02877 4.31449 0.047493 -0.020324 -0.037921
4.33448 3.67200 11.26242 -0.352923 -0.651741 1.140826
2.13493 4.26225 4.55615 -0.059844 0.022507 -0.028380
1.90782 3.97044 12.03694 -0.029803 -0.033942 -0.079409
2.56977 0.70314 8.34894 0.050244 -0.004748 -0.064559
1.47766 0.69797 14.92417 -0.068093 0.047942 0.115599
0.10127 1.42851 7.87645 -0.055056 0.020136 -0.074784
8.73353 2.25040 15.42444 0.018053 0.001002 0.034534
0.45962 5.08884 2.57202 -0.005528 0.002118 -0.011754
0.65559 5.15467 10.10537 -0.257734 0.172077 -0.475744
2.96912 7.25033 6.28584 -0.015691 0.073105 -0.057631
3.69024 6.72098 13.20279 -0.145369 0.017384 0.070346
1.58035 7.44972 2.50044 0.008861 -0.017288 -0.022819
1.36834 7.60243 9.65692 -0.031837 0.096076 -0.038088
4.07443 9.68731 6.28742 0.020519 -0.053000 -0.025729
3.64486 9.20772 13.86044 0.070776 0.014763 -0.014426
4.60886 7.90561 4.34981 0.036570 0.003538 -0.023302
4.25067 8.49844 11.33230 0.335799 0.147183 -0.356747
2.24022 9.12930 4.50392 -0.044950 0.025073 -0.024140
1.78944 8.41864 12.16953 0.053745 0.025567 0.078164
2.66471 5.64461 8.39878 0.079629 0.021353 -0.114650
0.24468 6.27738 7.66230 -0.034838 0.057915 -0.121659
8.95603 5.24543 15.89696 0.146540 -0.066422 0.181925
5.40179 9.64412 2.45033 0.004705 -0.011129 -0.028331
5.57307 0.80063 10.34514 0.081833 -0.041760 0.211328
7.93010 1.91788 6.01076 -0.029708 0.046355 -0.008277
7.63217 1.95544 13.02930 -0.074432 0.013387 0.011170
6.30340 2.32626 2.53849 -0.014674 0.011906 -0.022165
6.38445 3.18246 9.61212 0.070219 -0.083759 0.136830
8.53081 4.35370 6.64493 -0.012280 -0.113118 -0.083998
8.96297 4.18080 13.72784 0.008844 -0.027059 -0.009970
9.46665 3.22759 4.35691 0.077838 -0.024576 -0.049207
9.18737 3.20005 11.41404 1.179574 -0.320725 -1.826665
6.94432 3.96806 4.55966 -0.069408 0.016924 -0.035601
6.85096 4.25562 12.05269 -0.019243 -0.006409 -0.030540
7.35881 0.96868 8.43178 -0.070793 0.020236 0.031354
6.47678 1.05508 15.28528 0.198028 -0.067670 0.100976
4.91743 1.83061 7.91856 0.043914 0.007267 0.035421
3.84521 1.46298 15.52481 -0.209556 -0.032678 0.109757
5.36508 4.78358 2.47861 -0.008945 0.012535 -0.049090
5.69316 5.66081 10.26478 -0.192753 0.073936 -0.372716
8.01512 6.79763 5.89224 -0.033812 0.061098 -0.045719
8.08469 6.98475 13.74502 -0.035646 0.079330 -0.093033
6.34351 7.18914 2.52059 0.008612 0.004268 -0.025779
6.28342 8.11344 9.62901 -0.016237 0.096418 -0.107872
8.63301 9.22321 6.59846 0.007189 -0.050076 -0.030505
8.61382 9.54015 13.91648 -0.202759 -0.032234 0.126668
9.56397 8.15141 4.28599 0.086543 -0.022194 -0.036754
9.09184 8.09275 11.38789 -0.874310 0.267961 1.969529
7.04670 8.88143 4.49138 -0.085315 0.045526 -0.053446
6.72688 8.83887 12.16578 -0.055080 -0.027706 -0.034269
7.52852 6.07982 8.43060 -0.003520 -0.014932 -0.056006
6.43000 5.74208 15.49135 -0.177902 -0.144624 0.180964
5.03364 6.65883 7.83177 -0.023166 0.016714 -0.095173
4.00470 5.87873 15.83883 0.062733 -0.101088 -0.191906
5.30181 3.46431 16.27737 0.135262 0.124934 0.240425
5.26920 2.65481 13.67840 -0.013690 0.186480 -0.106496
8.08991 7.60283 16.37759 0.306906 0.268828 0.244512
1.17500 3.57466 15.76503 -0.104435 0.046026 0.010357
1.63027 6.31306 14.70587 0.123670 0.039551 0.017150
6.75621 4.70951 17.98314 0.472412 -0.129750 -0.163511
4.62010 5.81577 17.92495 -0.481255 -0.113223 -0.582819
0.96997 1.11061 2.51920 0.001792 -0.016654 -0.003951
1.91101 2.92067 1.70578 0.006115 -0.015921 0.010585
0.89969 5.98315 2.57297 0.006439 0.001823 0.002213
2.01151 7.69841 1.66639 -0.001947 -0.010584 0.028098
5.73694 0.83651 2.53741 0.005164 -0.011777 -0.019120
6.67964 2.59178 1.68331 0.003668 -0.010979 0.011968
5.73957 5.70577 2.54378 0.014353 0.012377 0.001321
6.73312 7.44186 1.66745 0.009400 -0.017324 0.021526
5.97126 2.22104 13.14628 0.018690 -0.023659 0.009379
0.79007 0.14653 14.50184 0.041039 0.020044 -0.012292
7.49047 8.35862 16.28633 -0.045070 0.127053 0.044145
1.44327 2.63053 15.79901 -0.039515 0.089158 -0.019907
1.11519 5.98610 15.46612 0.062220 -0.017171 0.010739
7.60409 5.17571 17.94494 0.130126 -0.042232 -0.080029
4.92140 5.89176 18.82700 0.558425 -0.148342 0.636358
3.77233 6.25711 16.73788 -0.454337 0.169618 -0.216747
-----------------------------------------------------------------------------------
total drift: 0.050182 0.036344 0.020945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0148011917 eV
energy without entropy= -846.0266041318 energy(sigma->0) = -846.01873551
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.991 0.508 2.130
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.527 2.144
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.470 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.980 0.499 2.104
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.522 2.138
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.945 0.470 2.034
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.949 0.474 2.044
25 0.629 0.983 0.500 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.518 2.116
28 0.598 0.884 0.425 1.907
29 0.623 0.957 0.475 2.054
30 0.622 0.970 0.494 2.086
31 0.592 0.883 0.432 1.907
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 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.994 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.237 3.003 0.006 4.246
44 1.235 2.991 0.006 4.232
45 1.238 2.974 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.963 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.985 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.239 2.957 0.006 4.202
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.242 2.978 0.007 4.228
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 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.942 0.005 4.181
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 2.978 0.004 4.211
91 1.231 3.007 0.005 4.244
92 1.239 2.973 0.006 4.218
93 1.231 3.007 0.005 4.242
94 1.235 3.005 0.008 4.248
95 1.226 2.994 0.004 4.225
96 1.245 2.984 0.010 4.239
97 1.243 2.961 0.011 4.216
98 1.245 2.955 0.011 4.211
99 1.242 2.962 0.010 4.214
100 1.244 2.954 0.010 4.208
101 1.242 2.969 0.010 4.221
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.159 0.006 0.000 0.165
117 0.136 0.006 0.000 0.142
--------------------------------------------------
tot 108.07 239.29 16.07 363.42
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1079.524
User time (sec): 886.901
System time (sec): 192.623
Elapsed time (sec): 1079.789
Maximum memory used (kb): 943808.
Average memory used (kb): N/A
Minor page faults: 309801
Major page faults: 0
Voluntary context switches: 22984