./iterations/neb0_image06_iter12_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:12:50
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 39 1.65 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.595 0.617- 39 1.62 99 1.64 51 1.65 94 1.70
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 0.342 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 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 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.657 0.652- 97 1.64 92 1.64 82 1.66 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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.214 0.650- 78 1.62 95 1.63 96 1.65 76 1.67
31 0.584 0.507 0.711- 95 1.69 92 1.70 100 1.70 94 2.20
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.304 0.187 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 0.357 0.440 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 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.376 0.687 0.562- 14 1.62 10 1.65
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.866 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.927 0.541 0.678- 29 1.67 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 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.62 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.831 0.718 0.586- 28 1.65 24 1.66
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.670 0.576 0.655- 24 1.64 31 1.70
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.400 0.617 0.681- 117 1.13 10 1.70 31 2.20
95 0.565 0.339 0.696- 30 1.63 31 1.69
96 0.543 0.271 0.584- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.98 10 1.64
100 0.700 0.474 0.763- 115 0.97 31 1.70
101 0.462 0.621 0.777- 116 0.93
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.615 0.229 0.561- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.659- 99 0.98
115 0.788 0.520 0.769- 100 0.97
116 0.511 0.594 0.809- 101 0.93
117 0.369 0.676 0.720- 94 1.13
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
0.303495320 0.088726240 0.609131650
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342543490 0.347996820 0.536724850
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322997880 0.595394010 0.616704810
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342388480 0.840321870 0.538918100
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813435820 0.121650170 0.616716770
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834952780 0.353124060 0.536056930
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.817675100 0.656946630 0.651665680
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838055980 0.855968460 0.544839500
0.964846650 0.387397020 0.650657240
0.543672350 0.214226510 0.650472130
0.583514480 0.506855280 0.710935840
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303528330 0.187406790 0.552454550
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356548480 0.440227460 0.595572090
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194979030 0.406563910 0.513919170
0.263719420 0.072158670 0.356370560
0.151439660 0.072485430 0.637297920
0.010392970 0.146599630 0.336202620
0.896394830 0.230534620 0.658062090
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376466260 0.687245920 0.562103690
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374353380 0.943813160 0.591661670
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183656280 0.865617410 0.519631200
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927072650 0.540606280 0.678388030
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783141840 0.200336870 0.555920960
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918897620 0.428735620 0.585972410
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702702760 0.436231410 0.514539140
0.755190000 0.099409530 0.359906590
0.668156720 0.097032160 0.651067220
0.504645980 0.187864810 0.338000330
0.393447910 0.149006490 0.662560030
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831348710 0.718483700 0.585758910
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886107720 0.978034610 0.593488540
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690153990 0.907351290 0.519258970
0.772605710 0.623934630 0.359856240
0.669702710 0.576208750 0.654749530
0.516571310 0.683355240 0.334295690
0.399945180 0.616515630 0.681053960
0.564942370 0.338740350 0.695769800
0.542577420 0.271280480 0.584293520
0.829663520 0.780087910 0.698863330
0.121190940 0.365745310 0.672934180
0.164175480 0.647193550 0.624953030
0.700461670 0.474477570 0.763250250
0.461584490 0.620935390 0.776862160
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
0.614512830 0.229115970 0.560840620
0.081688770 0.015449990 0.618927210
0.768365650 0.858065640 0.694993270
0.147828030 0.268947670 0.674290990
0.116211360 0.614030430 0.658905550
0.788378780 0.519543940 0.769416130
0.511410370 0.594086390 0.808614500
0.369473030 0.676233440 0.720462400
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
0.30349532 0.08872624 0.60913165
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34254349 0.34799682 0.53672485
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32299788 0.59539401 0.61670481
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34238848 0.84032187 0.53891810
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81343582 0.12165017 0.61671677
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83495278 0.35312406 0.53605693
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81767510 0.65694663 0.65166568
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83805598 0.85596846 0.54483950
0.96484665 0.38739702 0.65065724
0.54367235 0.21422651 0.65047213
0.58351448 0.50685528 0.71093584
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30352833 0.18740679 0.55245455
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35654848 0.44022746 0.59557209
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19497903 0.40656391 0.51391917
0.26371942 0.07215867 0.35637056
0.15143966 0.07248543 0.63729792
0.01039297 0.14659963 0.33620262
0.89639483 0.23053462 0.65806209
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37646626 0.68724592 0.56210369
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37435338 0.94381316 0.59166167
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18365628 0.86561741 0.51963120
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92707265 0.54060628 0.67838803
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78314184 0.20033687 0.55592096
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91889762 0.42873562 0.58597241
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70270276 0.43623141 0.51453914
0.75519000 0.09940953 0.35990659
0.66815672 0.09703216 0.65106722
0.50464598 0.18786481 0.33800033
0.39344791 0.14900649 0.66256003
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83134871 0.71848370 0.58575891
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88610772 0.97803461 0.59348854
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69015399 0.90735129 0.51925897
0.77260571 0.62393463 0.35985624
0.66970271 0.57620875 0.65474953
0.51657131 0.68335524 0.33429569
0.39994518 0.61651563 0.68105396
0.56494237 0.33874035 0.69576980
0.54257742 0.27128048 0.58429352
0.82966352 0.78008791 0.69886333
0.12119094 0.36574531 0.67293418
0.16417548 0.64719355 0.62495303
0.70046167 0.47447757 0.76325025
0.46158449 0.62093539 0.77686216
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
0.61451283 0.22911597 0.56084062
0.08168877 0.01544999 0.61892721
0.76836565 0.85806564 0.69499327
0.14782803 0.26894767 0.67429099
0.11621136 0.61403043 0.65890555
0.78837878 0.51954394 0.76941613
0.51141037 0.59408639 0.80861450
0.36947303 0.67623344 0.72046240
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95735552 0.86457687 14.27054137
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33785338 3.39099237 12.57421803
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14739470 5.80170976 14.44796294
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33634291 8.18836520 12.62560079
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92637893 1.18539818 14.44824314
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13604707 3.44095384 12.55857022
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.96768783 6.40149819 15.26701502
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16628565 8.34083058 12.76432546
9.40177451 3.77492053 15.24338961
5.29771735 2.08749167 15.23905291
5.68595182 4.93896004 16.65557736
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95767718 1.82615173 12.94272841
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47432248 4.28971724 13.95287234
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89993806 3.96168884 12.03993386
2.56976642 0.70313717 8.34893544
1.47567651 0.70632123 14.93041173
0.10127243 1.42851371 7.87644740
8.73475807 2.24640311 15.41686806
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66840771 6.69674416 13.16878538
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64781913 9.19681745 13.86126027
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78960556 8.43485304 12.17375347
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03369256 5.26784059 15.89305768
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63118469 1.95214657 13.02393836
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95403246 4.17773708 13.72797411
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84736056 4.25077845 12.05445832
7.35881302 0.96867827 8.43177642
6.51073289 0.94551242 15.25299449
4.91743192 1.83061483 7.91856357
3.83388234 1.45196692 15.52224436
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10092786 7.00113509 13.72297230
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63451718 9.53028221 13.90405960
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72508133 8.84152132 12.16503299
7.52851727 6.07981869 8.43059684
6.52579751 5.61476245 15.33926247
5.03363615 6.65883213 7.83177245
3.89719382 6.00752558 15.95551424
5.50497923 3.30079437 16.30027223
5.28704801 2.64344381 13.68864161
8.08450683 7.60142622 16.37274646
1.18092330 3.56393934 15.76528663
1.59977841 6.30646105 14.64119960
6.82552266 4.62346127 17.88118262
4.49782698 6.05059314 18.20007809
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
5.98800966 2.23257933 13.13919458
0.79600152 0.15054965 14.50002862
7.48720077 8.36126618 16.28207993
1.44048363 2.62071216 15.79707354
1.13240068 5.98330900 15.43662838
7.68221511 5.06260241 18.02563488
4.98334630 5.78896789 18.94396175
3.60026344 6.58943503 16.87876256
--------------------------------------------------------------------------------------------------------
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 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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) : 0.4225724E+04 (-0.2384922E+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 = 45926.32964273
-Hartree energ DENC = -76053.89981219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.93348293
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02239877
eigenvalues EBANDS = -1918.72175122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.72387743 eV
energy without entropy = 4225.70147866 energy(sigma->0) = 4225.71641117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4651841E+04 (-0.4555551E+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 = 45926.32964273
-Hartree energ DENC = -76053.89981219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.93348293
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02296750
eigenvalues EBANDS = -6570.56285756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.11666018 eV
energy without entropy = -426.13962768 energy(sigma->0) = -426.12431601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140385E+03 (-0.5116924E+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 = 45926.32964273
-Hartree energ DENC = -76053.89981219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.93348293
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01430067
eigenvalues EBANDS = -7084.59270518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.15517463 eV
energy without entropy = -940.16947530 energy(sigma->0) = -940.15994152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1234387E+02 (-0.1229842E+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 = 45926.32964273
-Hartree energ DENC = -76053.89981219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.93348293
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01406017
eigenvalues EBANDS = -7096.93633096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.49904091 eV
energy without entropy = -952.51310108 energy(sigma->0) = -952.50372763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4008181E+00 (-0.4003202E+00)
number of electron 560.0000346 magnetization
augmentation part 51.8623088 magnetization
Broyden mixing:
rms(total) = 0.80906E+01 rms(broyden)= 0.80850E+01
rms(prec ) = 0.84046E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -76053.89981219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.93348293
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01399980
eigenvalues EBANDS = -7097.33708868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.89985900 eV
energy without entropy = -952.91385880 energy(sigma->0) = -952.90452560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1081104E+03 (-0.4721324E+02)
number of electron 560.0000302 magnetization
augmentation part 42.1414861 magnetization
Broyden mixing:
rms(total) = 0.37443E+01 rms(broyden)= 0.37419E+01
rms(prec ) = 0.37770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
1.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77359.46800409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.72672102
PAW double counting = 45674.83687211 -45278.08482467
entropy T*S EENTRO = 0.01159684
eigenvalues EBANDS = -5743.85865894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78948401 eV
energy without entropy = -844.80108084 energy(sigma->0) = -844.79334962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4427329E+00 (-0.1439609E+01)
number of electron 560.0000299 magnetization
augmentation part 41.5183542 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
1.2703 1.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77562.21763772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.28335172
PAW double counting = 64860.66296902 -64463.43983721
entropy T*S EENTRO = 0.01189099
eigenvalues EBANDS = -5551.69430163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.34675110 eV
energy without entropy = -844.35864210 energy(sigma->0) = -844.35071477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3327430E+00 (-0.9284418E-01)
number of electron 560.0000300 magnetization
augmentation part 41.7017846 magnetization
Broyden mixing:
rms(total) = 0.60121E+00 rms(broyden)= 0.60120E+00
rms(prec ) = 0.61846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
1.0812 1.0812 2.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77662.49098809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.31682088
PAW double counting = 74737.10473795 -74339.96889718
entropy T*S EENTRO = 0.01161027
eigenvalues EBANDS = -5455.03410562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.01400806 eV
energy without entropy = -844.02561833 energy(sigma->0) = -844.01787815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.4306552E-01 (-0.4137572E-01)
number of electron 560.0000300 magnetization
augmentation part 41.6449547 magnetization
Broyden mixing:
rms(total) = 0.87494E-01 rms(broyden)= 0.87452E-01
rms(prec ) = 0.98712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5091 1.0372 1.0372 1.4181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77787.72972690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.02999054
PAW double counting = 82509.71228194 -82113.09193703
entropy T*S EENTRO = 0.01160683
eigenvalues EBANDS = -5334.94997165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97094254 eV
energy without entropy = -843.98254937 energy(sigma->0) = -843.97481149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4452085E-03 (-0.7128005E-02)
number of electron 560.0000300 magnetization
augmentation part 41.5968861 magnetization
Broyden mixing:
rms(total) = 0.57013E-01 rms(broyden)= 0.56978E-01
rms(prec ) = 0.66164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
2.5569 1.6793 1.0214 1.0214 0.7062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77814.13128434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.65285513
PAW double counting = 82063.18571967 -81666.54823401
entropy T*S EENTRO = 0.01163347
eigenvalues EBANDS = -5309.18889140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97138775 eV
energy without entropy = -843.98302122 energy(sigma->0) = -843.97526557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3114455E-02 (-0.7345761E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6104980 magnetization
Broyden mixing:
rms(total) = 0.32646E-01 rms(broyden)= 0.32643E-01
rms(prec ) = 0.42396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.4801 2.2564 1.0300 1.0300 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77826.75273480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78442723
PAW double counting = 81886.55580498 -81489.83509778
entropy T*S EENTRO = 0.01162368
eigenvalues EBANDS = -5296.77911033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96827329 eV
energy without entropy = -843.97989698 energy(sigma->0) = -843.97214786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.2621437E-02 (-0.6856579E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6102821 magnetization
Broyden mixing:
rms(total) = 0.12240E-01 rms(broyden)= 0.12227E-01
rms(prec ) = 0.22241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4945
2.9065 2.5069 1.1386 1.1386 0.9012 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77845.13283059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92693716
PAW double counting = 81568.68581921 -81171.90442200
entropy T*S EENTRO = 0.01162107
eigenvalues EBANDS = -5278.59959043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96565186 eV
energy without entropy = -843.97727293 energy(sigma->0) = -843.96952555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6581079E-03 (-0.3737057E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6158414 magnetization
Broyden mixing:
rms(total) = 0.13248E-01 rms(broyden)= 0.13243E-01
rms(prec ) = 0.18223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
3.0623 2.5348 1.1176 1.1176 1.2154 1.0929 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77859.53588920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.00836328
PAW double counting = 81479.26780604 -81082.43678756
entropy T*S EENTRO = 0.01162350
eigenvalues EBANDS = -5264.32823974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96630997 eV
energy without entropy = -843.97793346 energy(sigma->0) = -843.97018447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3038796E-02 (-0.2652659E-03)
number of electron 560.0000300 magnetization
augmentation part 41.6150821 magnetization
Broyden mixing:
rms(total) = 0.89506E-02 rms(broyden)= 0.89420E-02
rms(prec ) = 0.12399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
3.4634 2.4644 2.1051 1.0801 1.0801 1.0385 0.9268 1.0069 1.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77868.72272374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.04113318
PAW double counting = 81524.03195336 -81127.19754530
entropy T*S EENTRO = 0.01162552
eigenvalues EBANDS = -5255.18060550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96934876 eV
energy without entropy = -843.98097428 energy(sigma->0) = -843.97322394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4305760E-02 (-0.8773300E-04)
number of electron 560.0000300 magnetization
augmentation part 41.6140657 magnetization
Broyden mixing:
rms(total) = 0.35429E-02 rms(broyden)= 0.35377E-02
rms(prec ) = 0.57089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
4.8703 2.7894 2.4948 1.0787 1.0787 1.0898 1.0898 0.9063 0.9063 0.8789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77878.58796505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07749874
PAW double counting = 81601.20610862 -81204.37472822
entropy T*S EENTRO = 0.01162797
eigenvalues EBANDS = -5245.35301030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97365452 eV
energy without entropy = -843.98528249 energy(sigma->0) = -843.97753051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2727213E-02 (-0.6405188E-04)
number of electron 560.0000300 magnetization
augmentation part 41.6117734 magnetization
Broyden mixing:
rms(total) = 0.36675E-02 rms(broyden)= 0.36653E-02
rms(prec ) = 0.43157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
5.3755 2.7744 2.4614 1.0259 1.0259 1.2125 0.9552 0.9552 0.8520 1.0173
1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77884.30396984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09090731
PAW double counting = 81629.47650847 -81232.65180039
entropy T*S EENTRO = 0.01162626
eigenvalues EBANDS = -5239.64646727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97638173 eV
energy without entropy = -843.98800800 energy(sigma->0) = -843.98025716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9511917E-03 (-0.1679513E-04)
number of electron 560.0000300 magnetization
augmentation part 41.6120470 magnetization
Broyden mixing:
rms(total) = 0.22185E-02 rms(broyden)= 0.22172E-02
rms(prec ) = 0.27507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6716
5.5899 2.7607 2.4744 1.2655 0.9861 0.9861 1.1065 1.1065 0.9944 0.9944
0.9448 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77885.28657808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08625119
PAW double counting = 81609.45771661 -81212.63188225
entropy T*S EENTRO = 0.01162664
eigenvalues EBANDS = -5238.66128076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97733293 eV
energy without entropy = -843.98895956 energy(sigma->0) = -843.98120847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.6775540E-03 (-0.2939852E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6122419 magnetization
Broyden mixing:
rms(total) = 0.12929E-02 rms(broyden)= 0.12926E-02
rms(prec ) = 0.17330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8315
6.9185 3.0519 2.5269 2.3036 0.9623 0.9623 1.1097 1.1097 1.0097 1.0097
1.0047 1.0047 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77885.86710966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08339290
PAW double counting = 81604.20685156 -81207.38150183
entropy T*S EENTRO = 0.01162716
eigenvalues EBANDS = -5238.07808435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97801048 eV
energy without entropy = -843.98963764 energy(sigma->0) = -843.98188620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.7026425E-03 (-0.3836560E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6125008 magnetization
Broyden mixing:
rms(total) = 0.72519E-03 rms(broyden)= 0.72461E-03
rms(prec ) = 0.90925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8389
7.1916 3.3216 2.5348 2.4208 0.9809 0.9809 1.2561 1.0933 1.0933 1.0735
1.0735 0.9154 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77886.57480374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07905927
PAW double counting = 81598.62717196 -81201.80258268
entropy T*S EENTRO = 0.01162729
eigenvalues EBANDS = -5237.36599893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97871312 eV
energy without entropy = -843.99034041 energy(sigma->0) = -843.98258889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1601431E-03 (-0.2410052E-05)
number of electron 560.0000300 magnetization
augmentation part 41.6123840 magnetization
Broyden mixing:
rms(total) = 0.41024E-03 rms(broyden)= 0.40918E-03
rms(prec ) = 0.51244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
7.5283 3.4977 2.7048 2.4567 0.9877 0.9877 1.1983 1.1983 1.2546 1.0142
1.0142 0.8995 0.8995 0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77886.71932691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08092994
PAW double counting = 81598.06761746 -81201.24348369
entropy T*S EENTRO = 0.01162711
eigenvalues EBANDS = -5237.22305091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97887327 eV
energy without entropy = -843.99050038 energy(sigma->0) = -843.98274897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5865643E-04 (-0.4402256E-06)
number of electron 560.0000300 magnetization
augmentation part 41.6124213 magnetization
Broyden mixing:
rms(total) = 0.43577E-03 rms(broyden)= 0.43570E-03
rms(prec ) = 0.48740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8102
7.5275 3.6349 2.7404 2.4556 1.5400 1.2497 1.2497 1.0570 1.0570 0.8233
0.8878 0.8878 0.9748 0.9748 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77886.73511976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08111321
PAW double counting = 81597.27498196 -81200.45022619
entropy T*S EENTRO = 0.01162714
eigenvalues EBANDS = -5237.20812199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97893192 eV
energy without entropy = -843.99055906 energy(sigma->0) = -843.98280763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2955538E-04 (-0.1973218E-06)
number of electron 560.0000300 magnetization
augmentation part 41.6124313 magnetization
Broyden mixing:
rms(total) = 0.24600E-03 rms(broyden)= 0.24596E-03
rms(prec ) = 0.28129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
8.0280 4.5650 2.9263 2.4844 2.2611 0.9994 0.9994 1.2447 1.0624 1.0624
1.0889 1.0889 0.9768 0.9768 0.8825 0.8796 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77886.73129728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08141421
PAW double counting = 81598.19086459 -81201.36561472
entropy T*S EENTRO = 0.01162714
eigenvalues EBANDS = -5237.21276913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97896148 eV
energy without entropy = -843.99058862 energy(sigma->0) = -843.98283719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1445950E-04 (-0.1686119E-06)
number of electron 560.0000300 magnetization
augmentation part 41.6124028 magnetization
Broyden mixing:
rms(total) = 0.83595E-04 rms(broyden)= 0.83392E-04
rms(prec ) = 0.10340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8843
8.0614 4.7935 2.9105 2.4537 2.3282 1.3530 1.0060 1.0060 1.0930 1.0930
1.1521 1.1521 0.9942 0.9942 0.9712 0.8756 0.8756 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77886.75198620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08205662
PAW double counting = 81598.95199237 -81202.12647340
entropy T*S EENTRO = 0.01162727
eigenvalues EBANDS = -5237.19300632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97897594 eV
energy without entropy = -843.99060321 energy(sigma->0) = -843.98285169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1437103E-05 (-0.6974477E-07)
number of electron 560.0000300 magnetization
augmentation part 41.6124028 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32964273
-Hartree energ DENC = -77886.76033477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08214660
PAW double counting = 81599.07815184 -81202.25274630
entropy T*S EENTRO = 0.01162727
eigenvalues EBANDS = -5237.18463575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97897737 eV
energy without entropy = -843.99060464 energy(sigma->0) = -843.98285313
--------------------------------------------------------------------------------------------------------
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 -90.2756 2 -90.2885 3 -90.1917 4 -89.9842 5 -90.0541
6 -90.2313 7 -90.4479 8 -90.1711 9 -90.2356 10 -90.2447
11 -89.9604 12 -90.3805 13 -90.2199 14 -90.2368 15 -90.4151
16 -90.2672 17 -91.0792 18 -89.9960 19 -90.3401 20 -90.2012
21 -90.3520 22 -90.2082 23 -90.1655 24 -90.5231 25 -89.9780
26 -90.5152 27 -90.1971 28 -91.1121 29 -90.7021 30 -90.4785
31 -91.0383 32 -75.4830 33 -76.2618 34 -76.1511 35 -76.0331
36 -76.4956 37 -76.0880 38 -76.1455 39 -75.9259 40 -76.0807
41 -76.2393 42 -76.0899 43 -75.7516 44 -76.1736 45 -76.2803
46 -76.1745 47 -76.5990 48 -75.5102 49 -75.9758 50 -76.1057
51 -76.0746 52 -76.4731 53 -76.1864 54 -76.1594 55 -76.2014
56 -76.0706 57 -76.2769 58 -76.0716 59 -76.3151 60 -76.1090
61 -76.0651 62 -76.3747 63 -75.5102 64 -76.4511 65 -76.1322
66 -76.8223 67 -76.5417 68 -76.3785 69 -76.1161 70 -76.4833
71 -76.0914 72 -76.2964 73 -76.0740 74 -76.4521 75 -76.2431
76 -76.6954 77 -76.2662 78 -76.3029 79 -75.5347 80 -76.0673
81 -76.0923 82 -76.4241 83 -76.5326 84 -76.1913 85 -76.1572
86 -76.8360 87 -76.0703 88 -76.4681 89 -76.0582 90 -76.3810
91 -76.1571 92 -75.9888 93 -76.1704 94 -76.6639 95 -76.1553
96 -76.3663 97 -76.1794 98 -76.2570 99 -75.9291 100 -75.3402
101 -74.5639 102 -38.9704 103 -40.7110 104 -39.0088 105 -40.6787
106 -38.9798 107 -40.7478 108 -39.0105 109 -40.7396 110 -40.3701
111 -40.2761 112 -40.4525 113 -40.1335 114 -39.9892 115 -39.7040
116 -39.4544 117 -39.0512
E-fermi : -1.1519 XC(G=0): -6.1495 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.7412 2.00000
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260 -3.0240 2.00000
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263 -2.9732 2.00000
264 -2.9395 2.00000
265 -2.9115 2.00000
266 -2.8625 2.00000
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268 -2.8167 2.00000
269 -2.8063 2.00000
270 -2.7423 2.00000
271 -2.7302 2.00000
272 -2.6889 2.00000
273 -2.6613 2.00000
274 -2.6362 2.00000
275 -2.5967 2.00000
276 -2.5299 2.00000
277 -2.4735 2.00000
278 -2.4571 2.00000
279 -1.7940 2.00005
280 -1.3204 2.00024
281 2.3218 -0.00000
282 3.0402 -0.00000
283 3.1709 -0.00000
284 3.7202 -0.00000
285 4.2068 0.00000
286 4.4035 0.00000
287 4.4320 0.00000
288 4.4447 0.00000
289 4.6381 0.00000
290 4.6853 0.00000
291 4.7467 0.00000
292 4.9356 0.00000
293 5.1244 0.00000
294 5.1817 0.00000
295 5.2118 0.00000
296 5.2349 0.00000
297 5.3156 0.00000
298 5.3527 0.00000
299 5.4386 0.00000
300 5.4964 0.00000
301 5.5498 0.00000
302 5.5672 0.00000
303 5.7088 0.00000
304 5.7333 0.00000
305 5.8148 0.00000
306 5.8741 0.00000
307 5.9162 0.00000
308 5.9998 0.00000
309 6.0928 0.00000
310 6.1040 0.00000
311 6.1313 0.00000
312 6.1793 0.00000
313 6.2245 0.00000
314 6.2405 0.00000
315 6.3003 0.00000
316 6.3326 0.00000
317 6.3541 0.00000
318 6.3690 0.00000
319 6.4130 0.00000
320 6.4314 0.00000
321 6.4879 0.00000
322 6.5287 0.00000
323 6.5746 0.00000
324 6.6189 0.00000
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326 6.6567 0.00000
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330 6.7884 0.00000
331 6.8150 0.00000
332 6.8306 0.00000
333 6.8351 0.00000
334 6.8689 0.00000
335 6.9183 0.00000
336 6.9287 0.00000
337 6.9400 0.00000
338 6.9898 0.00000
339 7.0196 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8387 2.00000
3 -21.7526 2.00000
4 -21.6610 2.00000
5 -21.5549 2.00000
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338 6.9996 0.00000
339 7.0579 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.206 26.801 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.801 37.405 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.201 0.014 0.075 -0.082 -0.007 -0.033
-7.077 3.881 -0.119 -0.008 -0.042 0.047 0.004 0.019
0.201 -0.119 5.979 0.059 -0.118 -1.968 -0.016 0.046
0.014 -0.008 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.964
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-0.033 0.019 0.046 -0.009 -1.964 -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 57443.06257 57509.58105-69026.50244 -20.48947 323.21812 -133.55696
Hartree 67481.66121 67214.33852-56809.20094 20.40992 351.06280 -77.54778
E(xc) -2608.97911 -2607.28092 -2608.58054 0.70551 -0.12006 -0.22004
Local ************************117939.91769 17.28095 -687.74960 179.97491
n-local -803.14626 -794.55238 -781.07938 -10.35589 -2.24322 -2.59820
augment 336.32820 331.02987 328.99926 0.41868 0.85854 2.38678
Kinetic 10541.83895 10457.37864 10424.28756 3.31560 11.34717 35.29520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.3671916 -32.7273206 -48.5615909 11.2852826 -3.6262680 3.7339060
in kB -16.1097827 -23.5715790 -34.9760797 8.1281304 -2.6117892 2.6893146
external PRESSURE = -24.8858138 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.841E+02 -.146E+03 -.688E+03 -.972E+02 0.169E+03 0.660E+03 0.132E+02 -.226E+02 0.276E+02 -.137E-03 0.144E-03 0.797E-03
-.757E+02 0.594E+02 -.908E+03 0.607E+02 -.857E+02 0.924E+03 0.146E+02 0.265E+02 -.158E+02 0.112E-03 -.276E-03 0.548E-03
0.113E+03 -.117E+03 -.780E+03 -.137E+03 0.131E+03 0.757E+03 0.242E+02 -.150E+02 0.190E+02 -.103E-03 -.909E-04 0.521E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.127E-04 -.524E-04 -.184E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.407E-04 -.692E-04 -.102E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.106E-04 -.166E-04 0.352E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.446E-04 0.516E-04 0.299E-06
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.454E-05 -.519E-04 0.581E-05
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.180E-04 -.687E-04 -.574E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.186E-04 -.390E-04 0.544E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.146E-04 0.505E-04 0.825E-05
-.304E+02 0.389E+02 -.274E+02 0.360E+02 -.422E+02 0.227E+02 -.555E+01 0.320E+01 0.460E+01 0.618E-04 -.641E-04 0.330E-04
0.455E+02 0.541E+02 -.953E+02 -.513E+02 -.587E+02 0.920E+02 0.577E+01 0.462E+01 0.339E+01 -.245E-04 0.998E-05 0.679E-04
0.482E+02 -.752E+02 -.146E+03 -.532E+02 0.819E+02 0.145E+03 0.504E+01 -.662E+01 0.524E+00 0.757E-05 -.216E-04 0.709E-04
-.253E+02 0.748E+02 -.161E+03 0.277E+02 -.827E+02 0.162E+03 -.234E+01 0.781E+01 -.385E+00 -.338E-04 0.117E-04 0.151E-03
0.269E+02 -.340E+01 -.198E+03 -.310E+02 0.884E+00 0.204E+03 0.407E+01 0.257E+01 -.656E+01 -.255E-04 0.145E-05 0.148E-03
-.844E+02 -.347E+02 -.158E+03 0.913E+02 0.384E+02 0.159E+03 -.729E+01 -.349E+01 -.141E+01 -.605E-05 -.528E-04 0.456E-04
-.311E+02 0.113E+02 -.182E+03 0.376E+02 -.147E+02 0.192E+03 -.511E+01 0.279E+01 -.778E+01 -.126E-04 -.332E-04 -.148E-04
0.416E+02 -.620E+02 -.175E+03 -.414E+02 0.620E+02 0.176E+03 0.112E+01 -.235E+01 -.379E+01 -.187E-04 0.297E-04 0.141E-03
-----------------------------------------------------------------------------------------------
-.912E+02 -.839E+02 0.393E+02 0.838E-12 0.242E-12 -.352E-11 0.913E+02 0.839E+02 -.393E+02 0.702E-03 -.208E-02 0.271E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.005805 0.070910 0.106884
3.60745 1.20693 7.19747 -0.074840 -0.058167 -0.039056
2.95736 0.86458 14.27054 -0.122339 -0.083971 -0.113054
0.94443 3.87244 3.50819 -0.010322 -0.031854 0.008931
0.87618 3.72096 10.83849 -0.147589 0.432108 -0.537222
3.39064 3.61268 5.35788 -0.006474 0.016398 -0.048325
3.33785 3.39099 12.57422 0.062778 0.165791 0.224559
1.22142 6.14950 8.95038 -0.097984 -0.198750 0.229883
3.66488 6.08197 7.18600 -0.022610 0.004073 0.073947
3.14739 5.80171 14.44796 -0.202897 0.311408 0.086551
1.07195 8.73013 3.43572 0.006362 -0.004920 0.003178
0.82611 8.53496 10.86184 0.272382 -0.133535 -0.043314
3.47007 8.49364 5.35472 -0.006677 -0.039313 -0.052888
3.33634 8.18837 12.62560 0.032118 -0.154505 0.050663
6.05402 1.68671 9.06180 0.029796 -0.050592 -0.174521
8.43817 0.96283 7.22206 0.071810 -0.023085 -0.070410
7.92638 1.18540 14.44824 0.090121 0.006094 -0.036659
5.77992 3.59475 3.48153 0.051263 -0.010349 0.018483
5.81259 4.13731 10.80144 -0.175673 0.839440 -0.167574
8.21829 3.38571 5.37797 0.023044 0.044605 -0.049894
8.13605 3.44095 12.55857 -0.067680 0.042976 0.020724
6.12592 6.61369 9.02469 -0.052757 -0.064074 0.141203
8.50051 5.89070 7.14882 0.054426 0.027404 0.054873
7.96769 6.40150 15.26702 -0.513873 -0.212765 0.053453
5.85112 8.47203 3.45956 0.038126 -0.001079 0.030886
5.71534 9.01134 10.85393 0.406543 -0.659387 0.631428
8.31669 8.28469 5.30648 -0.001355 0.012196 -0.076251
8.16629 8.34083 12.76433 -0.033804 -0.007538 0.050741
9.40177 3.77492 15.24339 -0.066848 0.058649 0.090238
5.29772 2.08749 15.23905 -0.011211 0.777638 0.518385
5.68595 4.93896 16.65558 0.326140 0.729103 1.780620
0.66226 0.16681 2.42295 -0.010230 -0.014004 0.005147
0.75887 0.29854 10.27441 -0.115776 0.017675 -0.088062
2.90234 2.36454 6.28998 0.002185 0.016620 0.019624
2.95768 1.82615 12.94273 -0.005459 0.017225 0.013563
1.46938 2.63659 2.52250 0.007702 0.035279 -0.003222
1.48663 2.71351 9.72389 -0.019953 -0.151706 -0.091102
4.03951 4.78911 6.27773 0.021648 -0.081627 -0.022477
3.47432 4.28972 13.95287 0.083313 0.235839 0.313346
4.49760 3.02877 4.31449 0.032136 -0.021108 -0.004918
4.33448 3.67200 11.26242 -0.488627 -0.670435 1.295700
2.13493 4.26225 4.55615 -0.043662 0.021031 0.004794
1.89994 3.96169 12.03993 0.035972 0.021048 0.046383
2.56977 0.70314 8.34894 0.032941 -0.002795 -0.032102
1.47568 0.70632 14.93041 -0.070403 -0.025931 -0.019948
0.10127 1.42851 7.87645 -0.036760 0.025357 -0.041535
8.73476 2.24640 15.41687 0.004461 0.012021 -0.001292
0.45962 5.08884 2.57202 -0.006211 -0.006997 0.012724
0.65559 5.15467 10.10537 -0.240470 0.142391 -0.420168
2.96912 7.25033 6.28584 -0.015652 0.055856 -0.023100
3.66841 6.69674 13.16879 0.026404 0.069330 0.295605
1.58035 7.44972 2.50044 0.003843 -0.007243 0.002995
1.36834 7.60243 9.65692 -0.026986 0.112195 0.025545
4.07443 9.68731 6.28742 0.020995 -0.036647 0.006503
3.64782 9.19682 13.86126 -0.002156 0.007937 0.007870
4.60886 7.90561 4.34981 0.020247 0.002976 0.011632
4.25067 8.49844 11.33230 0.319837 0.130997 -0.325129
2.24022 9.12930 4.50392 -0.028698 0.024371 0.010520
1.78961 8.43485 12.17375 -0.019915 -0.011210 0.000225
2.66471 5.64461 8.39878 0.058823 0.020970 -0.077490
0.24468 6.27738 7.66230 -0.014158 0.060219 -0.081420
9.03369 5.26784 15.89306 0.055975 -0.053603 0.036475
5.40179 9.64412 2.45033 0.006821 -0.015895 -0.001673
5.57307 0.80063 10.34514 0.079101 -0.045341 0.224389
7.93010 1.91788 6.01076 -0.026879 0.031880 0.023591
7.63118 1.95215 13.02394 0.006571 -0.052179 0.032046
6.30340 2.32626 2.53849 -0.015414 0.019756 -0.000470
6.38445 3.18246 9.61212 0.065757 -0.068566 0.160934
8.53081 4.35370 6.64493 -0.008133 -0.096159 -0.050968
8.95403 4.17774 13.72797 0.054930 0.023119 0.006388
9.46665 3.22759 4.35691 0.061280 -0.028635 -0.016695
9.18737 3.20005 11.41404 1.201687 -0.321521 -1.850916
6.94432 3.96806 4.55966 -0.051653 0.014990 -0.001276
6.84736 4.25078 12.05446 -0.038811 0.007643 -0.046050
7.35881 0.96868 8.43178 -0.081584 0.024779 0.061208
6.51073 0.94551 15.25299 -0.050969 -0.061348 0.002968
4.91743 1.83061 7.91856 0.058185 0.011734 0.064504
3.83388 1.45197 15.52224 0.004214 -0.119616 0.009762
5.36508 4.78358 2.47861 -0.006565 0.002210 -0.022113
5.69316 5.66081 10.26478 -0.190014 0.054763 -0.343320
8.01512 6.79763 5.89224 -0.030132 0.045487 -0.012287
8.10093 7.00114 13.72297 0.113092 0.014172 -0.032182
6.34351 7.18914 2.52059 0.007862 0.013604 0.000148
6.28342 8.11344 9.62901 -0.013415 0.105785 -0.081839
8.63301 9.22321 6.59846 0.009880 -0.034236 0.002981
8.63452 9.53028 13.90406 -0.007822 0.094116 0.026357
9.56397 8.15141 4.28599 0.068724 -0.025876 -0.002693
9.09184 8.09275 11.38789 -0.700827 0.306349 1.665417
7.04670 8.88143 4.49138 -0.067402 0.044443 -0.018812
6.72508 8.84152 12.16503 -0.055885 0.026555 -0.045960
7.52852 6.07982 8.43060 -0.014156 -0.010844 -0.025567
6.52580 5.61476 15.33926 -1.082959 -0.081137 0.848189
5.03364 6.65883 7.83177 -0.009352 0.019040 -0.064156
3.89719 6.00753 15.95551 -0.115299 0.525309 0.740524
5.50498 3.30079 16.30027 -0.671309 1.021411 -0.156964
5.28705 2.64344 13.68864 -0.107347 -0.037160 -0.087432
8.08451 7.60143 16.37275 0.120146 0.017368 0.048890
1.18092 3.56394 15.76529 -0.015420 0.050069 -0.050752
1.59978 6.30646 14.64120 0.158340 -0.093944 0.146764
6.82552 4.62346 17.88118 -0.443109 0.232460 -0.252124
4.49783 6.05059 18.20008 0.024577 -0.731207 -4.150378
0.96997 1.11061 2.51920 0.002307 -0.015540 -0.010262
1.91101 2.92067 1.70578 0.006992 -0.015724 0.000633
0.89969 5.98315 2.57297 0.008656 0.006272 -0.005812
2.01151 7.69841 1.66639 -0.000316 -0.012876 0.015019
5.73694 0.83651 2.53741 0.004449 -0.011957 -0.025736
6.67964 2.59178 1.68331 0.001737 -0.011275 0.003821
5.73957 5.70577 2.54378 0.014074 0.015831 -0.006983
6.73312 7.44186 1.66745 0.006315 -0.018231 0.009683
5.98801 2.23258 13.13919 0.065791 -0.033675 -0.110063
0.79600 0.15055 14.50003 -0.013481 0.007906 0.007974
7.48720 8.36127 16.28208 -0.030065 0.035014 0.013432
1.44048 2.62071 15.79707 0.029345 -0.050820 0.011968
1.13240 5.98331 15.43663 -0.059083 0.052088 -0.025618
7.68222 5.06260 18.02563 -0.385275 0.261391 -0.317431
4.98335 5.78897 18.94396 1.366144 -0.559015 2.382280
3.60026 6.58944 16.87876 1.320166 -2.283707 -2.336483
-----------------------------------------------------------------------------------
total drift: 0.049598 0.007718 0.031447
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.9789773740 eV
energy without entropy= -843.9906046439 energy(sigma->0) = -843.98285313
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.623 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.467 1.991
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.950 0.468 2.040
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.521 2.138
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.937 0.462 2.017
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.622 0.953 0.471 2.046
30 0.626 0.974 0.494 2.094
31 0.592 0.769 0.323 1.684
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 2.979 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 1.234 2.991 0.006 4.231
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.981 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.005 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.004 4.204
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.947 0.006 4.193
93 1.231 3.007 0.005 4.242
94 1.236 2.902 0.006 4.143
95 1.231 2.968 0.005 4.204
96 1.246 2.983 0.011 4.239
97 1.243 2.957 0.011 4.211
98 1.246 2.957 0.011 4.214
99 1.246 2.955 0.011 4.211
100 1.241 2.940 0.009 4.190
101 1.258 2.862 0.010 4.130
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.171 0.007 0.001 0.179
117 0.105 0.003 0.000 0.108
--------------------------------------------------
tot 108.08 238.86 15.92 362.87
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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): 1065.543
User time (sec): 879.846
System time (sec): 185.696
Elapsed time (sec): 1065.881
Maximum memory used (kb): 946032.
Average memory used (kb): N/A
Minor page faults: 296208
Major page faults: 0
Voluntary context switches: 22387