iterations/neb0_image06_iter62_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 17:02:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.66
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.615- 39 1.61 51 1.63 99 1.64 94 1.66
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.809 0.125 0.618- 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 0.354 0.536- 72 1.58 74 1.61 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.67 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 100 1.68 92 1.68 101 1.72 94 2.08
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.186 0.552- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.353 0.438 0.594- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.66
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.638- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.898 0.231 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.689 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 14 1.62 3 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.921 0.540 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.64
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 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.587- 28 1.65 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 0.879 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.675- 117 1.00 10 1.66 31 2.08
95 0.548 0.353 0.696- 30 1.61 31 1.66
96 0.540 0.275 0.584- 110 0.98 30 1.66
97 0.836 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.63
99 0.168 0.651 0.628- 114 0.98 10 1.64
100 0.699 0.485 0.766- 115 0.96 31 1.68
101 0.470 0.585 0.766- 116 0.96 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.611 0.229 0.562- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.771 0.860 0.696- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.118 0.613 0.661- 99 0.98
115 0.786 0.531 0.763- 100 0.96
116 0.514 0.604 0.802- 101 0.96
117 0.380 0.645 0.712- 94 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.302145320 0.088911770 0.609194490
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342348260 0.345919450 0.536092770
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322333840 0.592903220 0.614793560
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342561030 0.840883790 0.539035760
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.809225570 0.124749430 0.617907240
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834782260 0.353626160 0.536139480
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812318180 0.659317710 0.653849560
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836446290 0.855620060 0.545686570
0.962880430 0.388738190 0.651116870
0.537860360 0.227427300 0.652092820
0.577784660 0.513821950 0.716284350
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301640220 0.185794060 0.551905840
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.352998050 0.438209560 0.594326150
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195351220 0.406945900 0.513523100
0.263719420 0.072158670 0.356370560
0.150121780 0.072131200 0.637502050
0.010392970 0.146599630 0.336202620
0.897552620 0.231111100 0.658525680
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377536430 0.688505880 0.562420920
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374943780 0.944771380 0.591594320
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183612920 0.864404600 0.519654910
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920974500 0.539991370 0.679181890
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781777530 0.201457170 0.556412660
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920050560 0.429052340 0.585886950
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703067460 0.437426850 0.514254270
0.755190000 0.099409530 0.359906590
0.663984940 0.110472520 0.653270290
0.504645980 0.187864810 0.338000330
0.391316300 0.151587900 0.662315970
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829026010 0.718752280 0.587341400
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879250000 0.979073340 0.595058640
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689524550 0.907172260 0.519154510
0.772605710 0.623934630 0.359856240
0.662179320 0.589600420 0.662204550
0.516571310 0.683355240 0.334295690
0.410089810 0.601047490 0.675436190
0.547704560 0.353183900 0.696174130
0.540299520 0.275179970 0.584253550
0.836202750 0.785053680 0.699543610
0.120022280 0.368707130 0.672899970
0.167995750 0.650917740 0.628239740
0.699100560 0.485086920 0.765534130
0.469858630 0.585421820 0.766363920
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
0.611466830 0.228502430 0.561697640
0.080559020 0.015186520 0.619037850
0.770741340 0.859977670 0.696308140
0.147836850 0.272030210 0.674223230
0.117849590 0.612919070 0.660712640
0.786128350 0.531492750 0.762844950
0.514207190 0.604420540 0.802030520
0.379764820 0.644776700 0.711746670
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
0.30214532 0.08891177 0.60919449
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34234826 0.34591945 0.53609277
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32233384 0.59290322 0.61479356
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34256103 0.84088379 0.53903576
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80922557 0.12474943 0.61790724
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83478226 0.35362616 0.53613948
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81231818 0.65931771 0.65384956
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83644629 0.85562006 0.54568657
0.96288043 0.38873819 0.65111687
0.53786036 0.22742730 0.65209282
0.57778466 0.51382195 0.71628435
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30164022 0.18579406 0.55190584
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35299805 0.43820956 0.59432615
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19535122 0.40694590 0.51352310
0.26371942 0.07215867 0.35637056
0.15012178 0.07213120 0.63750205
0.01039297 0.14659963 0.33620262
0.89755262 0.23111110 0.65852568
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37753643 0.68850588 0.56242092
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37494378 0.94477138 0.59159432
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18361292 0.86440460 0.51965491
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92097450 0.53999137 0.67918189
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78177753 0.20145717 0.55641266
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92005056 0.42905234 0.58588695
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70306746 0.43742685 0.51425427
0.75519000 0.09940953 0.35990659
0.66398494 0.11047252 0.65327029
0.50464598 0.18786481 0.33800033
0.39131630 0.15158790 0.66231597
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82902601 0.71875228 0.58734140
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87925000 0.97907334 0.59505864
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68952455 0.90717226 0.51915451
0.77260571 0.62393463 0.35985624
0.66217932 0.58960042 0.66220455
0.51657131 0.68335524 0.33429569
0.41008981 0.60104749 0.67543619
0.54770456 0.35318390 0.69617413
0.54029952 0.27517997 0.58425355
0.83620275 0.78505368 0.69954361
0.12002228 0.36870713 0.67289997
0.16799575 0.65091774 0.62823974
0.69910056 0.48508692 0.76553413
0.46985863 0.58542182 0.76636392
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
0.61146683 0.22850243 0.56169764
0.08055902 0.01518652 0.61903785
0.77074134 0.85997767 0.69630814
0.14783685 0.27203021 0.67422323
0.11784959 0.61291907 0.66071264
0.78612835 0.53149275 0.76284495
0.51420719 0.60442054 0.80203052
0.37976482 0.64477670 0.71174667
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94420068 0.86638474 14.27201357
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33595100 3.37074982 12.55940987
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14092408 5.77743870 14.40318679
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33802430 8.19384073 12.62835729
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88535291 1.21559837 14.47613309
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13438547 3.44584646 12.56050417
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91548829 6.42460275 15.31817826
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15060031 8.33743566 12.78417034
9.38261503 3.78798932 15.25415767
5.24108346 2.21612439 15.27702192
5.63011862 5.00684550 16.78088054
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93927883 1.81043677 12.92987341
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.43972596 4.27005418 13.92368286
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90356480 3.96541107 12.03065486
2.56976642 0.70313717 8.34893544
1.46283466 0.70286949 14.93519403
0.10127243 1.42851371 7.87644740
8.74603995 2.25202051 15.42772890
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67883579 6.70902162 13.17621734
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65357217 9.20615465 13.85968242
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78918305 8.42303503 12.17430894
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97427024 5.26184871 15.91165598
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61789042 1.96306313 13.03545775
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96526707 4.18082330 13.72597198
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85091431 4.26242720 12.04778448
7.35881302 0.96867827 8.43177642
6.47008173 1.07647959 15.30460731
4.91743192 1.83061483 7.91856357
3.81311125 1.47712101 15.51652660
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07829473 7.00375222 13.76004637
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56769336 9.54040393 13.94084340
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71894786 8.83977680 12.16258573
7.52851727 6.07981869 8.43059684
6.45248719 5.74525516 15.51391629
5.03363615 6.65883213 7.83177245
3.99604634 5.85679908 15.82390292
5.33700850 3.44153694 16.30974474
5.26485142 2.68144169 13.68770521
8.14822718 7.64981428 16.38868384
1.16953550 3.59280026 15.76448517
1.63700435 6.34275075 14.71819959
6.81225957 4.72684218 17.93468863
4.57845285 5.70453755 17.95412868
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
5.95832846 2.22660080 13.15927257
0.78499287 0.14798231 14.50262066
7.51035025 8.37989761 16.31288429
1.44056957 2.65074942 15.79548608
1.14836412 5.97247955 15.47896430
7.66028620 5.17903543 17.87168738
5.01059941 5.88966716 18.78971437
3.70054993 6.28291049 16.67457323
--------------------------------------------------------------------------------------------------------
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 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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) : 0.4239542E+04 (-0.2386301E+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 = 45997.74746443
-Hartree energ DENC = -76104.56602493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26029818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00588807
eigenvalues EBANDS = -1926.95415675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.54160926 eV
energy without entropy = 4239.54749734 energy(sigma->0) = 4239.54357195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4666786E+04 (-0.4569211E+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 = 45997.74746443
-Hartree energ DENC = -76104.56602493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26029818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02673911
eigenvalues EBANDS = -6593.77297137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.24457818 eV
energy without entropy = -427.27131729 energy(sigma->0) = -427.25349122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151785E+03 (-0.5129247E+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 = 45997.74746443
-Hartree energ DENC = -76104.56602493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26029818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03591736
eigenvalues EBANDS = -7108.96068100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.42310956 eV
energy without entropy = -942.45902692 energy(sigma->0) = -942.43508201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232802E+02 (-0.1228172E+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 = 45997.74746443
-Hartree energ DENC = -76104.56602493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26029818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03699393
eigenvalues EBANDS = -7121.28977948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.75113147 eV
energy without entropy = -954.78812540 energy(sigma->0) = -954.76346278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4041777E+00 (-0.4036332E+00)
number of electron 560.0000174 magnetization
augmentation part 51.9059036 magnetization
Broyden mixing:
rms(total) = 0.81129E+01 rms(broyden)= 0.81073E+01
rms(prec ) = 0.84250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -76104.56602493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26029818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03608542
eigenvalues EBANDS = -7121.69304863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15530913 eV
energy without entropy = -955.19139455 energy(sigma->0) = -955.16733760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080556E+03 (-0.4700838E+02)
number of electron 560.0000148 magnetization
augmentation part 42.2721518 magnetization
Broyden mixing:
rms(total) = 0.37509E+01 rms(broyden)= 0.37486E+01
rms(prec ) = 0.37839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77419.71407209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06211461
PAW double counting = 45837.22413665 -45440.58632018
entropy T*S EENTRO = 0.01615979
eigenvalues EBANDS = -5758.56638829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09973408 eV
energy without entropy = -847.11589387 energy(sigma->0) = -847.10512068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4784921E+00 (-0.1462340E+01)
number of electron 560.0000147 magnetization
augmentation part 41.5806226 magnetization
Broyden mixing:
rms(total) = 0.14580E+01 rms(broyden)= 0.14578E+01
rms(prec ) = 0.14864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.2766 1.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77634.56702007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20030806
PAW double counting = 65380.76197503 -64983.82094042
entropy T*S EENTRO = 0.01164777
eigenvalues EBANDS = -5554.67184777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62124198 eV
energy without entropy = -846.63288974 energy(sigma->0) = -846.62512457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3530892E+00 (-0.9814345E-01)
number of electron 560.0000148 magnetization
augmentation part 41.7995606 magnetization
Broyden mixing:
rms(total) = 0.59708E+00 rms(broyden)= 0.59706E+00
rms(prec ) = 0.61496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0844 1.0844 2.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77737.28774318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10692601
PAW double counting = 75283.22860833 -74886.33255405
entropy T*S EENTRO = 0.01160412
eigenvalues EBANDS = -5455.45962942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26815276 eV
energy without entropy = -846.27975688 energy(sigma->0) = -846.27202080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6876992E-01 (-0.4271538E-01)
number of electron 560.0000147 magnetization
augmentation part 41.7218728 magnetization
Broyden mixing:
rms(total) = 0.86693E-01 rms(broyden)= 0.86648E-01
rms(prec ) = 0.99199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
2.5152 1.0360 1.0360 1.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77870.98853588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06155501
PAW double counting = 83160.01603889 -82763.69649844
entropy T*S EENTRO = 0.01160306
eigenvalues EBANDS = -5327.06818090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19938284 eV
energy without entropy = -846.21098591 energy(sigma->0) = -846.20325053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3507842E-02 (-0.6623185E-02)
number of electron 560.0000147 magnetization
augmentation part 41.6803617 magnetization
Broyden mixing:
rms(total) = 0.57499E-01 rms(broyden)= 0.57470E-01
rms(prec ) = 0.68040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.5561 1.7051 1.0258 1.0258 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77897.84222700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60545380
PAW double counting = 82701.01026030 -82304.64913301
entropy T*S EENTRO = 0.01160175
eigenvalues EBANDS = -5300.79646626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19587500 eV
energy without entropy = -846.20747675 energy(sigma->0) = -846.19974225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5590241E-02 (-0.6682179E-03)
number of electron 560.0000147 magnetization
augmentation part 41.6932116 magnetization
Broyden mixing:
rms(total) = 0.30996E-01 rms(broyden)= 0.30992E-01
rms(prec ) = 0.42561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
2.4828 2.3254 1.0286 1.0286 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77912.95562765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74578500
PAW double counting = 82478.98047535 -82082.52898757
entropy T*S EENTRO = 0.01160212
eigenvalues EBANDS = -5285.90816742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19028476 eV
energy without entropy = -846.20188688 energy(sigma->0) = -846.19415213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4816772E-02 (-0.7267183E-03)
number of electron 560.0000147 magnetization
augmentation part 41.6941894 magnetization
Broyden mixing:
rms(total) = 0.12233E-01 rms(broyden)= 0.12220E-01
rms(prec ) = 0.23258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.9672 2.5133 1.1509 1.1509 0.9020 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77934.75770757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89848020
PAW double counting = 82161.58128087 -81765.05967646
entropy T*S EENTRO = 0.01160393
eigenvalues EBANDS = -5264.32408438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18546799 eV
energy without entropy = -846.19707192 energy(sigma->0) = -846.18933596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1839164E-03 (-0.4784023E-03)
number of electron 560.0000147 magnetization
augmentation part 41.6990278 magnetization
Broyden mixing:
rms(total) = 0.14246E-01 rms(broyden)= 0.14240E-01
rms(prec ) = 0.19259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
3.1516 2.5367 1.1804 1.1804 1.1571 1.1571 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77951.98113159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98971446
PAW double counting = 82079.93784190 -81683.36863437
entropy T*S EENTRO = 0.01160592
eigenvalues EBANDS = -5247.23968364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18565190 eV
energy without entropy = -846.19725783 energy(sigma->0) = -846.18952055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3348625E-02 (-0.3125991E-03)
number of electron 560.0000147 magnetization
augmentation part 41.6969461 magnetization
Broyden mixing:
rms(total) = 0.96275E-02 rms(broyden)= 0.96181E-02
rms(prec ) = 0.12939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
3.7551 2.4841 2.4841 1.1583 1.1583 0.9101 1.0157 1.0277 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77962.73300523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02738601
PAW double counting = 82135.60717705 -81739.03966307
entropy T*S EENTRO = 0.01160691
eigenvalues EBANDS = -5236.52713763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18900053 eV
energy without entropy = -846.20060744 energy(sigma->0) = -846.19286950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.5360711E-02 (-0.1561343E-03)
number of electron 560.0000147 magnetization
augmentation part 41.6955841 magnetization
Broyden mixing:
rms(total) = 0.44507E-02 rms(broyden)= 0.44444E-02
rms(prec ) = 0.58233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
5.2319 2.8031 2.4663 1.0802 1.0802 1.1256 1.1256 0.9032 0.9539 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77975.02170009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06435774
PAW double counting = 82246.43391235 -81849.87427429
entropy T*S EENTRO = 0.01161023
eigenvalues EBANDS = -5224.27290259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19436124 eV
energy without entropy = -846.20597147 energy(sigma->0) = -846.19823132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1938784E-02 (-0.5500152E-04)
number of electron 560.0000147 magnetization
augmentation part 41.6935982 magnetization
Broyden mixing:
rms(total) = 0.37106E-02 rms(broyden)= 0.37088E-02
rms(prec ) = 0.43475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
5.4741 2.7827 2.4620 1.0249 1.0249 1.1419 1.1419 0.9887 0.9887 0.8771
0.7531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77978.95209777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06978074
PAW double counting = 82239.17907864 -81842.62324786
entropy T*S EENTRO = 0.01161081
eigenvalues EBANDS = -5220.34606001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19630002 eV
energy without entropy = -846.20791084 energy(sigma->0) = -846.20017030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.8783628E-03 (-0.1413919E-04)
number of electron 560.0000147 magnetization
augmentation part 41.6943379 magnetization
Broyden mixing:
rms(total) = 0.23605E-02 rms(broyden)= 0.23597E-02
rms(prec ) = 0.29235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7631
5.9072 2.7822 2.4452 1.4563 1.4563 1.2073 1.0781 0.9947 0.9947 0.9113
0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77979.54362312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06401306
PAW double counting = 82227.34515617 -81830.78760161
entropy T*S EENTRO = 0.01161063
eigenvalues EBANDS = -5219.75136894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19717839 eV
energy without entropy = -846.20878902 energy(sigma->0) = -846.20104860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1099186E-02 (-0.4830265E-05)
number of electron 560.0000147 magnetization
augmentation part 41.6944139 magnetization
Broyden mixing:
rms(total) = 0.10924E-02 rms(broyden)= 0.10917E-02
rms(prec ) = 0.15208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8762
7.1348 3.2395 2.5183 2.3624 1.1697 1.1697 1.0113 1.0113 1.0140 1.0140
0.8609 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77980.31328108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06067460
PAW double counting = 82217.91634527 -81821.36014834
entropy T*S EENTRO = 0.01161085
eigenvalues EBANDS = -5218.97811430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19827757 eV
energy without entropy = -846.20988842 energy(sigma->0) = -846.20214786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6389478E-03 (-0.3272370E-05)
number of electron 560.0000147 magnetization
augmentation part 41.6946148 magnetization
Broyden mixing:
rms(total) = 0.84280E-03 rms(broyden)= 0.84242E-03
rms(prec ) = 0.99660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8764
7.3803 3.2808 2.5609 2.4333 1.3020 1.3020 0.9665 0.9665 1.1547 1.0544
1.0544 0.9070 0.9070 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77980.88595867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05691335
PAW double counting = 82214.54964244 -81817.99421863
entropy T*S EENTRO = 0.01161105
eigenvalues EBANDS = -5218.40154149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19891652 eV
energy without entropy = -846.21052757 energy(sigma->0) = -846.20278687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1371849E-03 (-0.2996744E-05)
number of electron 560.0000147 magnetization
augmentation part 41.6945975 magnetization
Broyden mixing:
rms(total) = 0.64659E-03 rms(broyden)= 0.64546E-03
rms(prec ) = 0.73623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
7.4775 3.3707 2.6524 2.4358 1.1267 1.1267 1.1393 1.1393 1.0200 0.9040
0.9040 1.0858 1.0858 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77980.92098805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05816744
PAW double counting = 82213.79586023 -81817.23969213
entropy T*S EENTRO = 0.01161113
eigenvalues EBANDS = -5218.36864775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19905371 eV
energy without entropy = -846.21066483 energy(sigma->0) = -846.20292408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5140710E-04 (-0.4296581E-06)
number of electron 560.0000147 magnetization
augmentation part 41.6946742 magnetization
Broyden mixing:
rms(total) = 0.35832E-03 rms(broyden)= 0.35818E-03
rms(prec ) = 0.43222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8733
7.7579 3.7739 2.7408 2.4199 1.4965 1.4965 1.1204 1.1204 0.9734 0.9734
1.2522 1.0533 1.0533 0.8567 0.9423 0.9423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77980.91994767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05784026
PAW double counting = 82213.44473909 -81816.88808695
entropy T*S EENTRO = 0.01161117
eigenvalues EBANDS = -5218.36989644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19910511 eV
energy without entropy = -846.21071629 energy(sigma->0) = -846.20297550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5000651E-04 (-0.3336321E-06)
number of electron 560.0000147 magnetization
augmentation part 41.6946412 magnetization
Broyden mixing:
rms(total) = 0.19694E-03 rms(broyden)= 0.19675E-03
rms(prec ) = 0.23759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9106
8.1237 4.4958 2.8712 2.4955 1.9795 1.0373 1.0373 0.9747 0.9747 1.2869
1.2869 1.1314 1.0385 1.0385 0.8994 0.8994 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77980.94423911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05874348
PAW double counting = 82214.10863454 -81817.55158418
entropy T*S EENTRO = 0.01161122
eigenvalues EBANDS = -5218.34695648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19915512 eV
energy without entropy = -846.21076634 energy(sigma->0) = -846.20302553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1181797E-04 (-0.1723060E-06)
number of electron 560.0000147 magnetization
augmentation part 41.6945692 magnetization
Broyden mixing:
rms(total) = 0.14453E-03 rms(broyden)= 0.14445E-03
rms(prec ) = 0.16567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9153
8.1231 4.8011 2.9182 2.5386 2.1431 1.1647 1.1647 1.3599 1.3599 0.9740
0.9740 1.0870 1.0870 1.1474 1.0042 0.8536 0.8873 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77980.95320821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05940937
PAW double counting = 82214.26727630 -81817.71011503
entropy T*S EENTRO = 0.01161124
eigenvalues EBANDS = -5218.33877603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19916694 eV
energy without entropy = -846.21077818 energy(sigma->0) = -846.20303735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3226960E-05 (-0.1251729E-06)
number of electron 560.0000147 magnetization
augmentation part 41.6945692 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.74746443
-Hartree energ DENC = -77980.95129199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05940064
PAW double counting = 82214.72776614 -81818.17064472
entropy T*S EENTRO = 0.01161124
eigenvalues EBANDS = -5218.34064690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19917016 eV
energy without entropy = -846.21078141 energy(sigma->0) = -846.20304058
--------------------------------------------------------------------------------------------------------
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 -90.2052 2 -90.2432 3 -90.0701 4 -89.9849 5 -89.9278
6 -90.2087 7 -90.2692 8 -90.0963 9 -90.1879 10 -90.0594
11 -89.9642 12 -90.2922 13 -90.1984 14 -90.1581 15 -90.3467
16 -90.2203 17 -90.9401 18 -89.9981 19 -90.2527 20 -90.1777
21 -90.2649 22 -90.1348 23 -90.1174 24 -90.3884 25 -89.9829
26 -90.4159 27 -90.1754 28 -91.1084 29 -90.5861 30 -90.3382
31 -90.1844 32 -75.4970 33 -76.1862 34 -76.1166 35 -75.9116
36 -76.5090 37 -75.9995 38 -76.1106 39 -75.7761 40 -76.0710
41 -76.1549 42 -76.0784 43 -75.6125 44 -76.1152 45 -76.1679
46 -76.1174 47 -76.4701 48 -75.5217 49 -75.8787 50 -76.0708
51 -76.0634 52 -76.4924 53 -76.1049 54 -76.1258 55 -76.0846
56 -76.0625 57 -76.1782 58 -76.0621 59 -76.2352 60 -76.0469
61 -76.0063 62 -76.3323 63 -75.5272 64 -76.3716 65 -76.0988
66 -76.6947 67 -76.5553 68 -76.3004 69 -76.0778 70 -76.3686
71 -76.0802 72 -76.1820 73 -76.0625 74 -76.3594 75 -76.1826
76 -76.4500 77 -76.2108 78 -76.1127 79 -75.5497 80 -75.9794
81 -76.0595 82 -76.3297 83 -76.5522 84 -76.1066 85 -76.1204
86 -76.6722 87 -76.0616 88 -76.3507 89 -76.0490 90 -76.2986
91 -76.0940 92 -75.7214 93 -76.1118 94 -76.6646 95 -75.9851
96 -76.2402 97 -76.0467 98 -76.1685 99 -75.9338 100 -75.0527
101 -75.8118 102 -38.9844 103 -40.7309 104 -39.0227 105 -40.7071
106 -38.9961 107 -40.7664 108 -39.0272 109 -40.7669 110 -40.2196
111 -40.1733 112 -40.3566 113 -40.0334 114 -40.0037 115 -39.5734
116 -40.0940 117 -40.0843
E-fermi : -1.7080 XC(G=0): -6.1282 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7742 2.00000
3 -21.6951 2.00000
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258 -3.0329 2.00000
259 -3.0065 2.00000
260 -2.9878 2.00000
261 -2.9669 2.00000
262 -2.9547 2.00000
263 -2.9312 2.00000
264 -2.9184 2.00000
265 -2.8379 2.00000
266 -2.8223 2.00000
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268 -2.7656 2.00000
269 -2.7623 2.00000
270 -2.7335 2.00000
271 -2.6969 2.00000
272 -2.6288 2.00000
273 -2.6095 2.00000
274 -2.5966 2.00000
275 -2.5654 2.00000
276 -2.5338 2.00000
277 -2.5236 2.00000
278 -2.4585 2.00000
279 -2.3719 2.00003
280 -1.8786 2.00472
281 2.6953 -0.00000
282 3.0872 -0.00000
283 3.6734 0.00000
284 4.1024 0.00000
285 4.3630 0.00000
286 4.3910 0.00000
287 4.4755 0.00000
288 4.6149 0.00000
289 4.7062 0.00000
290 4.8748 0.00000
291 4.9708 0.00000
292 5.0890 0.00000
293 5.1696 0.00000
294 5.2420 0.00000
295 5.2709 0.00000
296 5.3587 0.00000
297 5.3844 0.00000
298 5.4428 0.00000
299 5.5416 0.00000
300 5.5621 0.00000
301 5.6685 0.00000
302 5.7335 0.00000
303 5.7715 0.00000
304 5.8857 0.00000
305 5.8953 0.00000
306 5.9674 0.00000
307 6.0197 0.00000
308 6.0690 0.00000
309 6.1495 0.00000
310 6.2082 0.00000
311 6.2236 0.00000
312 6.2527 0.00000
313 6.3403 0.00000
314 6.3546 0.00000
315 6.3770 0.00000
316 6.4198 0.00000
317 6.4480 0.00000
318 6.4871 0.00000
319 6.5041 0.00000
320 6.5551 0.00000
321 6.5833 0.00000
322 6.6198 0.00000
323 6.6285 0.00000
324 6.6673 0.00000
325 6.7039 0.00000
326 6.7136 0.00000
327 6.7613 0.00000
328 6.7894 0.00000
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331 6.8637 0.00000
332 6.8971 0.00000
333 6.9181 0.00000
334 6.9623 0.00000
335 6.9913 0.00000
336 7.0029 0.00000
337 7.0603 0.00000
338 7.0877 0.00000
339 7.1134 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7688 2.00000
3 -21.6845 2.00000
4 -21.6148 2.00000
5 -21.5468 2.00000
6 -21.5204 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.388 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.985 -0.000 0.000
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-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.985
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-0.002 -0.002 -0.000 7.984 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.075 -0.081 -0.006 -0.033
-7.078 3.882 -0.117 -0.005 -0.042 0.047 0.003 0.019
0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57472.14675 57313.05664-68787.64430 -5.75491 339.64131 -124.84232
Hartree 67523.83472 67087.38337-56630.23197 29.85128 330.39945 -27.70025
E(xc) -2611.00680 -2609.49780 -2610.66685 0.76661 -0.14046 -0.29807
Local ************************117525.60720 -0.03599 -671.86965 110.62838
n-local -804.38293 -796.42496 -781.95911 -9.67278 -0.90515 -4.36010
augment 336.81448 331.79927 329.34493 -0.32686 0.21422 3.12093
Kinetic 10551.65103 10470.12338 10430.09004 -6.64722 2.67430 47.04486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6186315 -26.3513632 -41.8628495 8.1801361 0.0140185 3.5934388
in kB -11.9694304 -18.9793489 -30.1513672 5.8916746 0.0100967 2.5881442
external PRESSURE = -20.3667155 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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-.106E+03 0.718E+02 -.921E+03 0.926E+02 -.964E+02 0.944E+03 0.140E+02 0.244E+02 -.233E+02 0.352E-03 -.303E-03 0.414E-03
0.161E+03 -.107E+03 -.874E+03 -.193E+03 0.108E+03 0.861E+03 0.317E+02 -.127E+01 0.126E+02 -.859E-04 -.418E-03 0.222E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.288E-04 0.633E-04 -.948E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.577E-04 -.917E-04 0.174E-05
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.260E-04 0.648E-04 0.431E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.564E-04 0.565E-04 0.105E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.467E-04 0.865E-04 0.251E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.113E-04 -.906E-04 0.187E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.303E-04 0.608E-04 0.768E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.291E-04 0.444E-04 0.278E-04
-.311E+02 0.430E+02 -.291E+02 0.366E+02 -.465E+02 0.248E+02 -.544E+01 0.352E+01 0.439E+01 0.177E-03 -.115E-03 -.119E-04
0.465E+02 0.545E+02 -.939E+02 -.523E+02 -.591E+02 0.905E+02 0.578E+01 0.463E+01 0.341E+01 0.695E-04 0.151E-03 0.180E-03
0.508E+02 -.750E+02 -.146E+03 -.561E+02 0.814E+02 0.146E+03 0.531E+01 -.631E+01 0.417E+00 0.136E-03 -.102E-03 0.756E-04
-.248E+02 0.753E+02 -.160E+03 0.272E+02 -.830E+02 0.161E+03 -.241E+01 0.773E+01 -.371E+00 -.967E-04 0.128E-03 0.165E-03
0.303E+02 -.354E+00 -.196E+03 -.345E+02 -.254E+01 0.202E+03 0.426E+01 0.294E+01 -.630E+01 -.102E-04 -.152E-05 0.735E-04
-.878E+02 -.372E+02 -.148E+03 0.957E+02 0.412E+02 0.147E+03 -.758E+01 -.388E+01 0.344E+00 0.127E-03 -.284E-04 0.416E-04
-.201E+02 -.341E+02 -.194E+03 0.244E+02 0.357E+02 0.202E+03 -.381E+01 -.174E+01 -.769E+01 0.440E-04 -.573E-04 0.282E-04
0.521E+02 -.671E+02 -.193E+03 -.544E+02 0.702E+02 0.199E+03 0.208E+01 -.316E+01 -.655E+01 -.175E-04 -.378E-04 0.360E-04
-----------------------------------------------------------------------------------------------
-.988E+02 -.778E+02 0.619E+02 0.490E-12 -.142E-13 0.654E-12 0.989E+02 0.778E+02 -.619E+02 0.208E-02 -.365E-02 0.330E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.006556 0.090875 0.145512
3.60745 1.20693 7.19747 -0.073794 -0.056536 0.002976
2.94420 0.86638 14.27201 0.037861 -0.049066 -0.087307
0.94443 3.87244 3.50819 -0.012130 -0.033943 0.051851
0.87618 3.72096 10.83849 -0.231470 0.419961 -0.593531
3.39064 3.61268 5.35788 -0.005403 0.016238 -0.003954
3.33595 3.37075 12.55941 -0.036868 0.063544 0.186094
1.22142 6.14950 8.95038 -0.111101 -0.207017 0.282671
3.66488 6.08197 7.18600 -0.019403 0.005460 0.120169
3.14092 5.77744 14.40319 -0.188445 0.038211 0.004243
1.07195 8.73013 3.43572 0.003165 -0.002333 0.049751
0.82611 8.53496 10.86184 0.245277 -0.160360 0.019000
3.47007 8.49364 5.35472 -0.006579 -0.041236 -0.006098
3.33802 8.19384 12.62836 0.041598 -0.024449 -0.005933
6.05402 1.68671 9.06180 0.033573 -0.045271 -0.136413
8.43817 0.96283 7.22206 0.074806 -0.018634 -0.026246
7.88535 1.21560 14.47613 0.078382 -0.016542 -0.019826
5.77992 3.59475 3.48153 0.052185 -0.013586 0.063414
5.81259 4.13731 10.80144 -0.205810 0.843135 -0.196452
8.21829 3.38571 5.37797 0.024364 0.041185 -0.004519
8.13439 3.44585 12.56050 0.019668 0.019304 0.007313
6.12592 6.61369 9.02469 -0.056057 -0.058053 0.187017
8.50051 5.89070 7.14882 0.060453 0.032615 0.102545
7.91549 6.42460 15.31818 -0.081859 0.031454 0.058176
5.85112 8.47203 3.45956 0.038748 -0.000001 0.080191
5.71534 9.01134 10.85393 0.342354 -0.667863 0.575849
8.31669 8.28469 5.30648 -0.000645 0.006397 -0.028735
8.15060 8.33744 12.78417 0.056368 0.085847 -0.029160
9.38262 3.78799 15.25416 0.006053 -0.044135 -0.034031
5.24108 2.21612 15.27702 0.035717 0.056702 0.020961
5.63012 5.00685 16.78088 0.227642 -0.006253 0.328035
0.66226 0.16681 2.42295 -0.010018 -0.011483 -0.011215
0.75887 0.29854 10.27441 -0.098879 0.012648 -0.087373
2.90234 2.36454 6.28998 0.001567 0.026199 -0.001655
2.93928 1.81044 12.92987 0.030260 0.033310 -0.035190
1.46938 2.63659 2.52250 0.010039 0.029429 -0.018122
1.48663 2.71351 9.72389 -0.019503 -0.190944 -0.137574
4.03951 4.78911 6.27773 0.020306 -0.093806 -0.045001
3.43973 4.27005 13.92368 0.023052 0.092581 0.163865
4.49760 3.02877 4.31449 0.042317 -0.020740 -0.027066
4.33448 3.67200 11.26242 -0.377767 -0.697253 1.093055
2.13493 4.26225 4.55615 -0.054492 0.021923 -0.017394
1.90356 3.96541 12.03065 0.003603 -0.031978 -0.013949
2.56977 0.70314 8.34894 0.044063 -0.004970 -0.052766
1.46283 0.70287 14.93519 0.003304 -0.040327 -0.066121
0.10127 1.42851 7.87645 -0.048638 0.020503 -0.062968
8.74604 2.25202 15.42773 -0.058492 0.062638 0.004211
0.45962 5.08884 2.57202 -0.005509 -0.000359 -0.003338
0.65559 5.15467 10.10537 -0.256065 0.176427 -0.466843
2.96912 7.25033 6.28584 -0.016498 0.067627 -0.046646
3.67884 6.70902 13.17622 -0.047172 0.008780 0.040693
1.58035 7.44972 2.50044 0.007654 -0.013965 -0.014991
1.36834 7.60243 9.65692 -0.025881 0.110318 -0.002801
4.07443 9.68731 6.28742 0.020239 -0.047766 -0.015386
3.65357 9.20615 13.85968 -0.076246 -0.005960 0.050022
4.60886 7.90561 4.34981 0.031403 0.003401 -0.012731
4.25067 8.49844 11.33230 0.290909 0.134932 -0.332101
2.24022 9.12930 4.50392 -0.039778 0.024704 -0.013127
1.78918 8.42304 12.17431 -0.002435 0.026924 0.023651
2.66471 5.64461 8.39878 0.071310 0.021867 -0.100643
0.24468 6.27738 7.66230 -0.025443 0.060348 -0.107406
8.97427 5.26185 15.91166 0.083293 -0.066207 -0.020217
5.40179 9.64412 2.45033 0.005046 -0.013207 -0.020697
5.57307 0.80063 10.34514 0.078729 -0.031190 0.206316
7.93010 1.91788 6.01076 -0.028736 0.041525 0.002035
7.61789 1.96306 13.03546 -0.025796 0.044785 0.020466
6.30340 2.32626 2.53849 -0.015279 0.014007 -0.014929
6.38445 3.18246 9.61212 0.067465 -0.083197 0.147232
8.53081 4.35370 6.64493 -0.010544 -0.107923 -0.073704
8.96527 4.18082 13.72597 -0.036193 0.029928 0.042379
9.46665 3.22759 4.35691 0.072414 -0.026040 -0.038524
9.18737 3.20005 11.41404 1.094693 -0.337675 -1.761602
6.94432 3.96806 4.55966 -0.063902 0.016202 -0.024594
6.85091 4.26243 12.04778 0.045653 -0.021385 0.048410
7.35881 0.96868 8.43178 -0.073477 0.022032 0.040013
6.47008 1.07648 15.30461 0.025399 -0.089561 0.030474
4.91743 1.83061 7.91856 0.046811 0.009257 0.043812
3.81311 1.47712 15.51653 -0.067246 0.024048 0.061299
5.36508 4.78358 2.47861 -0.008283 0.009856 -0.039867
5.69316 5.66081 10.26478 -0.214735 0.075502 -0.381197
8.01512 6.79763 5.89224 -0.032349 0.056396 -0.035550
8.07829 7.00375 13.76005 -0.012966 -0.017152 -0.096991
6.34351 7.18914 2.52059 0.008123 0.007605 -0.018232
6.28342 8.11344 9.62901 -0.016239 0.095335 -0.110072
8.63301 9.22321 6.59846 0.008333 -0.044845 -0.019048
8.56769 9.54040 13.94084 0.010950 0.020119 -0.012888
9.56397 8.15141 4.28599 0.081062 -0.023330 -0.026135
9.09184 8.09275 11.38789 -0.989004 0.331023 2.113126
7.04670 8.88143 4.49138 -0.080091 0.045155 -0.042993
6.71895 8.83978 12.16259 0.017132 -0.027779 0.024672
7.52852 6.07982 8.43060 -0.004916 -0.014812 -0.048768
6.45249 5.74526 15.51392 -0.207997 0.143335 0.006874
5.03364 6.65883 7.83177 -0.022321 0.016629 -0.089453
3.99605 5.85680 15.82390 -0.089352 -0.017266 -0.379001
5.33701 3.44154 16.30974 -0.110915 0.116627 -0.025149
5.26485 2.68144 13.68771 -0.106142 0.079272 -0.073333
8.14823 7.64981 16.38868 0.018517 0.008122 0.020384
1.16954 3.59280 15.76449 -0.002057 0.036019 0.006589
1.63700 6.34275 14.71820 0.116777 -0.092587 0.012738
6.81226 4.72684 17.93469 0.149788 -0.132356 0.194884
4.57845 5.70454 17.95413 -0.160406 -0.152858 -0.598962
0.96997 1.11061 2.51920 0.001914 -0.015689 -0.005982
1.91101 2.92067 1.70578 0.006053 -0.015798 0.007053
0.89969 5.98315 2.57297 0.006747 0.002393 -0.000297
2.01151 7.69841 1.66639 -0.001945 -0.011530 0.024650
5.73694 0.83651 2.53741 0.005134 -0.010943 -0.021086
6.67964 2.59178 1.68331 0.003147 -0.010828 0.008954
5.73957 5.70577 2.54378 0.014125 0.012523 -0.001164
6.73312 7.44186 1.66745 0.008856 -0.018065 0.018514
5.95833 2.22660 13.15927 0.006714 0.023649 0.020115
0.78499 0.14798 14.50262 -0.046476 0.010887 0.028982
7.51035 8.37990 16.31288 0.063412 0.054101 0.065310
1.44057 2.65075 15.79549 0.003466 0.054404 0.004332
1.14836 5.97248 15.47896 0.016216 0.044052 -0.051686
7.66029 5.17904 17.87169 0.312938 0.069717 -0.135213
5.01060 5.88967 18.78971 0.434139 -0.124862 0.507582
3.70055 6.28291 16.67457 -0.164988 -0.088075 -0.336512
-----------------------------------------------------------------------------------
total drift: 0.059101 0.035254 0.017344
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1991701643 eV
energy without entropy= -846.2107814057 energy(sigma->0) = -846.20304058
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.476 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.979 0.496 2.101
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.522 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.222
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.464 2.021
25 0.629 0.983 0.500 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.518 2.116
28 0.597 0.882 0.423 1.902
29 0.623 0.956 0.474 2.052
30 0.623 0.970 0.493 2.085
31 0.594 0.886 0.434 1.914
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.004 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.237 2.961 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 2.990 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.239 2.955 0.006 4.201
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.950 0.005 4.194
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.238 2.972 0.006 4.216
93 1.231 3.007 0.005 4.242
94 1.236 2.991 0.008 4.235
95 1.227 2.996 0.004 4.227
96 1.245 2.981 0.010 4.236
97 1.245 2.951 0.011 4.207
98 1.245 2.957 0.011 4.213
99 1.244 2.958 0.010 4.212
100 1.242 2.962 0.010 4.214
101 1.246 2.952 0.011 4.208
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.156 0.006 0.000 0.163
116 0.158 0.006 0.000 0.165
117 0.139 0.006 0.000 0.145
--------------------------------------------------
tot 108.08 239.25 16.06 363.40
total amount of memory used by VASP MPI-rank0 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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): 1077.592
User time (sec): 888.511
System time (sec): 189.081
Elapsed time (sec): 1077.719
Maximum memory used (kb): 943988.
Average memory used (kb): N/A
Minor page faults: 305881
Major page faults: 0
Voluntary context switches: 22176