iterations/neb0_image06_iter34_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 06:53:25
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.61 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.349 0.537- 39 1.64 43 1.65 35 1.65 41 1.68
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 0.594 0.616- 39 1.61 99 1.63 51 1.63 94 1.68
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 0.811 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.67
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 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 0.808 0.655 0.653- 92 1.61 97 1.63 82 1.67 62 1.69
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 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.68
30 0.541 0.227 0.652- 95 1.60 78 1.63 96 1.66 76 1.69
31 0.577 0.516 0.715- 95 1.65 92 1.66 100 1.68 101 1.72 94 2.03
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.189 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.440 0.596- 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 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.61 7 1.65
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
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 0.379 0.690 0.564- 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 0.374 0.944 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 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 0.539 0.679- 29 1.66 24 1.69
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 0.784 0.201 0.556- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.105 0.652- 17 1.65 30 1.69
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 0.663- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.831 0.717 0.587- 28 1.66 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.659 0.586 0.661- 24 1.61 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.605 0.677- 117 1.04 10 1.68 31 2.03
95 0.547 0.356 0.695- 30 1.60 31 1.65
96 0.541 0.271 0.584- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.648 0.627- 114 0.98 10 1.63
100 0.692 0.484 0.767- 115 0.96 31 1.68
101 0.476 0.598 0.765- 116 0.97 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.613 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.98
115 0.779 0.530 0.767- 100 0.96
116 0.504 0.604 0.805- 101 0.97
117 0.386 0.646 0.716- 94 1.04
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
0.304050670 0.089261440 0.609238790
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343986250 0.348789470 0.537487430
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322724060 0.594392760 0.616040870
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342629020 0.840922630 0.538935330
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.811216270 0.122513040 0.617227140
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835321870 0.353375030 0.536184970
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.808332770 0.655155700 0.652632220
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837740600 0.854808100 0.545477120
0.963838650 0.387929580 0.651013080
0.541245680 0.227267230 0.652384580
0.576585640 0.515729570 0.715433160
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302370300 0.188969980 0.552842880
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357512030 0.439707950 0.596132920
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.196013610 0.407299860 0.513996810
0.263719420 0.072158670 0.356370560
0.151222040 0.071657860 0.637109260
0.010392970 0.146599630 0.336202620
0.896351270 0.230773870 0.658343000
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378611020 0.689960020 0.563610740
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374078780 0.944144150 0.591545510
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183936280 0.864197530 0.519511280
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920685280 0.539303700 0.678548380
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783573690 0.200604780 0.556045130
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919783490 0.428996810 0.585983150
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703107900 0.436601150 0.514484240
0.755190000 0.099409530 0.359906590
0.664651310 0.105170240 0.651917240
0.504645980 0.187864810 0.338000330
0.395346400 0.149581230 0.662536660
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831171210 0.716776000 0.586668980
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.885274190 0.978855440 0.593721550
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690320510 0.907317110 0.519240360
0.772605710 0.623934630 0.359856240
0.659073910 0.586496390 0.661114960
0.516571310 0.683355240 0.334295690
0.412204180 0.604906510 0.677090610
0.546992280 0.356249820 0.694753770
0.540889210 0.270832560 0.583990600
0.829675260 0.779230810 0.698675960
0.120908410 0.366442650 0.672902390
0.166356600 0.647550720 0.627165590
0.691644350 0.484075580 0.767142240
0.476457430 0.598486130 0.765121680
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
0.613404660 0.228058220 0.560746020
0.080810990 0.014797150 0.618962530
0.768726630 0.857389690 0.695074890
0.148339510 0.269478890 0.674441060
0.114705540 0.614221520 0.660085950
0.779096790 0.529566700 0.766673600
0.504085710 0.604285730 0.804997110
0.386195570 0.645890240 0.716393380
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
0.30405067 0.08926144 0.60923879
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34398625 0.34878947 0.53748743
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32272406 0.59439276 0.61604087
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34262902 0.84092263 0.53893533
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81121627 0.12251304 0.61722714
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83532187 0.35337503 0.53618497
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80833277 0.65515570 0.65263222
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83774060 0.85480810 0.54547712
0.96383865 0.38792958 0.65101308
0.54124568 0.22726723 0.65238458
0.57658564 0.51572957 0.71543316
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30237030 0.18896998 0.55284288
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35751203 0.43970795 0.59613292
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19601361 0.40729986 0.51399681
0.26371942 0.07215867 0.35637056
0.15122204 0.07165786 0.63710926
0.01039297 0.14659963 0.33620262
0.89635127 0.23077387 0.65834300
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37861102 0.68996002 0.56361074
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37407878 0.94414415 0.59154551
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18393628 0.86419753 0.51951128
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92068528 0.53930370 0.67854838
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78357369 0.20060478 0.55604513
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91978349 0.42899681 0.58598315
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70310790 0.43660115 0.51448424
0.75519000 0.09940953 0.35990659
0.66465131 0.10517024 0.65191724
0.50464598 0.18786481 0.33800033
0.39534640 0.14958123 0.66253666
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83117121 0.71677600 0.58666898
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88527419 0.97885544 0.59372155
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69032051 0.90731711 0.51924036
0.77260571 0.62393463 0.35985624
0.65907391 0.58649639 0.66111496
0.51657131 0.68335524 0.33429569
0.41220418 0.60490651 0.67709061
0.54699228 0.35624982 0.69475377
0.54088921 0.27083256 0.58399060
0.82967526 0.77923081 0.69867596
0.12090841 0.36644265 0.67290239
0.16635660 0.64755072 0.62716559
0.69164435 0.48407558 0.76714224
0.47645743 0.59848613 0.76512168
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
0.61340466 0.22805822 0.56074602
0.08081099 0.01479715 0.61896253
0.76872663 0.85738969 0.69507489
0.14833951 0.26947889 0.67444106
0.11470554 0.61422152 0.66008595
0.77909679 0.52956670 0.76667360
0.50408571 0.60428573 0.80499711
0.38619557 0.64589024 0.71639338
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96276702 0.86979204 14.27305142
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35191210 3.39871621 12.59208351
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14472651 5.79195326 14.43240837
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33868681 8.19421920 12.62600445
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.90475092 1.19380627 14.46019992
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13964360 3.44339937 12.56156990
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.87665318 6.38404679 15.28965881
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16321248 8.32952366 12.77926341
9.39195223 3.78010996 15.25172611
5.27407110 2.21456461 15.28385718
5.61843498 5.02543396 16.76093913
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94639296 1.84138396 12.95182608
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48371162 4.28465497 13.96601129
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.91001934 3.96886017 12.04175279
2.56976642 0.70313717 8.34893544
1.47355595 0.69825712 14.92599187
0.10127243 1.42851371 7.87644740
8.73433361 2.24873444 15.42344913
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68930693 6.72319122 13.20409206
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64514334 9.20004272 13.85853891
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79233397 8.42101728 12.17094402
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97145199 5.25514783 15.89681431
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63539278 1.95475717 13.02684737
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96266466 4.18028220 13.72822572
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85130837 4.25438132 12.05317214
7.35881302 0.96867827 8.43177642
6.47657505 1.02481247 15.27290849
4.91743192 1.83061483 7.91856357
3.85238183 1.45756737 15.52169686
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09919825 6.98449471 13.74429313
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.62639500 9.53828064 13.90951848
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72670395 8.84118826 12.16459700
7.52851727 6.07981869 8.43059684
6.42222708 5.71500850 15.48838973
5.03363615 6.65883213 7.83177245
4.01664944 5.89440260 15.86266214
5.33006781 3.47141225 16.27646900
5.27059755 2.63907913 13.68154490
8.08462123 7.59307437 16.36835681
1.17817024 3.57073444 15.76454186
1.62103194 6.30994143 14.69303475
6.73960387 4.71698736 17.97236291
4.64275366 5.83184037 17.92502588
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
5.97721130 2.22227227 13.13697832
0.78744815 0.14418816 14.50085608
7.49071828 8.35467950 16.28399210
1.44546765 2.62588854 15.80058933
1.11772749 5.98517104 15.46428241
7.59176843 5.16026739 17.96138377
4.91197247 5.88835352 18.85921469
3.76321322 6.29376118 16.78343486
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1348
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) : 0.4239516E+04 (-0.2386070E+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 = 46062.96709222
-Hartree energ DENC = -76171.72015635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26325047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00247507
eigenvalues EBANDS = -1925.05195072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.51567696 eV
energy without entropy = 4239.51815203 energy(sigma->0) = 4239.51650198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4665740E+04 (-0.4569012E+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 = 46062.96709222
-Hartree energ DENC = -76171.72015635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26325047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02169953
eigenvalues EBANDS = -6590.81662426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.22482198 eV
energy without entropy = -426.24652151 energy(sigma->0) = -426.23205516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159199E+03 (-0.5136622E+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 = 46062.96709222
-Hartree energ DENC = -76171.72015635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26325047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01306715
eigenvalues EBANDS = -7106.72790823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.14473832 eV
energy without entropy = -942.15780548 energy(sigma->0) = -942.14909404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1234445E+02 (-0.1229934E+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 = 46062.96709222
-Hartree energ DENC = -76171.72015635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26325047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01304772
eigenvalues EBANDS = -7119.07233552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.48918505 eV
energy without entropy = -954.50223277 energy(sigma->0) = -954.49353429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4000995E+00 (-0.3995579E+00)
number of electron 560.0000144 magnetization
augmentation part 51.9092320 magnetization
Broyden mixing:
rms(total) = 0.81100E+01 rms(broyden)= 0.81044E+01
rms(prec ) = 0.84222E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -76171.72015635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26325047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01300542
eigenvalues EBANDS = -7119.47239269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.88928452 eV
energy without entropy = -954.90228995 energy(sigma->0) = -954.89361966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080871E+03 (-0.4702093E+02)
number of electron 560.0000129 magnetization
augmentation part 42.2782730 magnetization
Broyden mixing:
rms(total) = 0.37493E+01 rms(broyden)= 0.37470E+01
rms(prec ) = 0.37823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -77487.69630968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03151284
PAW double counting = 45821.54617887 -45424.91620268
entropy T*S EENTRO = 0.01159950
eigenvalues EBANDS = -5755.46327143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80222937 eV
energy without entropy = -846.81382887 energy(sigma->0) = -846.80609587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4585419E+00 (-0.1474575E+01)
number of electron 560.0000131 magnetization
augmentation part 41.5839558 magnetization
Broyden mixing:
rms(total) = 0.14563E+01 rms(broyden)= 0.14561E+01
rms(prec ) = 0.14848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760 1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -77704.76741510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15852069
PAW double counting = 65348.83370680 -64951.90627966
entropy T*S EENTRO = 0.01159789
eigenvalues EBANDS = -5549.35808126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34368744 eV
energy without entropy = -846.35528533 energy(sigma->0) = -846.34755340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3593653E+00 (-0.9837904E-01)
number of electron 560.0000130 magnetization
augmentation part 41.8035473 magnetization
Broyden mixing:
rms(total) = 0.59728E+00 rms(broyden)= 0.59726E+00
rms(prec ) = 0.61536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
1.0840 1.0840 2.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -77809.38905905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03224322
PAW double counting = 75205.22444526 -74808.34392280
entropy T*S EENTRO = 0.01159832
eigenvalues EBANDS = -5448.20389030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98432213 eV
energy without entropy = -845.99592045 energy(sigma->0) = -845.98818824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7470298E-01 (-0.4317679E-01)
number of electron 560.0000130 magnetization
augmentation part 41.7253802 magnetization
Broyden mixing:
rms(total) = 0.86897E-01 rms(broyden)= 0.86853E-01
rms(prec ) = 0.10002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.5168 1.0362 1.0362 1.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -77945.60723775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97698098
PAW double counting = 83060.36478500 -82664.06378502
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5317.27622376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90961915 eV
energy without entropy = -845.92121733 energy(sigma->0) = -845.91348521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5199461E-02 (-0.7119877E-02)
number of electron 560.0000131 magnetization
augmentation part 41.6834224 magnetization
Broyden mixing:
rms(total) = 0.57805E-01 rms(broyden)= 0.57774E-01
rms(prec ) = 0.68856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
2.5588 1.6556 1.0200 1.0200 0.7036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -77974.07222596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54502567
PAW double counting = 82621.69934732 -82225.35665353
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -5289.41577443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90441968 eV
energy without entropy = -845.91601772 energy(sigma->0) = -845.90828570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.6340216E-02 (-0.6747007E-03)
number of electron 560.0000131 magnetization
augmentation part 41.6969536 magnetization
Broyden mixing:
rms(total) = 0.32442E-01 rms(broyden)= 0.32438E-01
rms(prec ) = 0.44485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
2.4886 2.3008 1.0332 1.0332 1.0323 1.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -77988.90294730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67351634
PAW double counting = 82422.59069733 -82026.16077927
entropy T*S EENTRO = 0.01159827
eigenvalues EBANDS = -5274.79442805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89807947 eV
energy without entropy = -845.90967774 energy(sigma->0) = -845.90194556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6292555E-02 (-0.8160580E-03)
number of electron 560.0000131 magnetization
augmentation part 41.6970608 magnetization
Broyden mixing:
rms(total) = 0.12850E-01 rms(broyden)= 0.12836E-01
rms(prec ) = 0.24173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
2.9329 2.5083 1.1507 1.1507 0.9205 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78012.79598277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83924956
PAW double counting = 82080.93299886 -81684.42856396
entropy T*S EENTRO = 0.01159903
eigenvalues EBANDS = -5251.13535085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89178691 eV
energy without entropy = -845.90338594 energy(sigma->0) = -845.89565326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3606377E-03 (-0.5339327E-03)
number of electron 560.0000131 magnetization
augmentation part 41.7028158 magnetization
Broyden mixing:
rms(total) = 0.15001E-01 rms(broyden)= 0.14994E-01
rms(prec ) = 0.20252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
3.1744 2.5362 1.1582 1.1582 1.1542 1.1542 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78030.34711638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92453815
PAW double counting = 81999.76057839 -81603.20638507
entropy T*S EENTRO = 0.01160012
eigenvalues EBANDS = -5233.71890469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89142628 eV
energy without entropy = -845.90302639 energy(sigma->0) = -845.89529298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3057092E-02 (-0.3509588E-03)
number of electron 560.0000131 magnetization
augmentation part 41.7005750 magnetization
Broyden mixing:
rms(total) = 0.10701E-01 rms(broyden)= 0.10691E-01
rms(prec ) = 0.14095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
3.6304 2.4364 2.4364 1.1268 1.1268 0.9814 0.9814 1.0002 1.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78041.62848014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96607669
PAW double counting = 82042.59409931 -81646.03992854
entropy T*S EENTRO = 0.01160061
eigenvalues EBANDS = -5222.48211451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89448337 eV
energy without entropy = -845.90608398 energy(sigma->0) = -845.89835024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5438664E-02 (-0.1504300E-03)
number of electron 560.0000131 magnetization
augmentation part 41.6993765 magnetization
Broyden mixing:
rms(total) = 0.41925E-02 rms(broyden)= 0.41856E-02
rms(prec ) = 0.59147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7595
5.1976 2.7898 2.4764 1.0862 1.0862 1.1051 1.1051 0.9286 0.9099 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78054.04909682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00071916
PAW double counting = 82161.77848064 -81765.23160669
entropy T*S EENTRO = 0.01160219
eigenvalues EBANDS = -5210.09428373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89992203 eV
energy without entropy = -845.91152422 energy(sigma->0) = -845.90378943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2454629E-02 (-0.6349916E-04)
number of electron 560.0000131 magnetization
augmentation part 41.6967727 magnetization
Broyden mixing:
rms(total) = 0.40358E-02 rms(broyden)= 0.40337E-02
rms(prec ) = 0.46811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7019
5.5080 2.7667 2.4767 1.0846 1.0846 0.9230 0.9230 1.0191 1.0191 0.9580
0.9580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78059.09033365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01291239
PAW double counting = 82164.05867503 -81767.51765911
entropy T*S EENTRO = 0.01160279
eigenvalues EBANDS = -5205.06183733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90237666 eV
energy without entropy = -845.91397945 energy(sigma->0) = -845.90624426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9917527E-03 (-0.1489912E-04)
number of electron 560.0000131 magnetization
augmentation part 41.6976262 magnetization
Broyden mixing:
rms(total) = 0.24080E-02 rms(broyden)= 0.24070E-02
rms(prec ) = 0.29702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7627
5.9067 2.7512 2.4615 1.4930 1.4930 1.1009 1.1009 0.9707 0.9707 0.9086
0.9977 0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78059.75371496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00594479
PAW double counting = 82151.52245477 -81754.97971774
entropy T*S EENTRO = 0.01160272
eigenvalues EBANDS = -5204.39420120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90336841 eV
energy without entropy = -845.91497113 energy(sigma->0) = -845.90723599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1101981E-02 (-0.4691393E-05)
number of electron 560.0000131 magnetization
augmentation part 41.6977032 magnetization
Broyden mixing:
rms(total) = 0.11193E-02 rms(broyden)= 0.11187E-02
rms(prec ) = 0.15639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
7.1676 3.1948 2.5182 2.3449 0.9610 0.9610 1.1740 1.1740 0.9903 0.9903
1.0210 1.0210 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78060.42480984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00239909
PAW double counting = 82140.61392021 -81744.07280356
entropy T*S EENTRO = 0.01160272
eigenvalues EBANDS = -5203.71904222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90447039 eV
energy without entropy = -845.91607312 energy(sigma->0) = -845.90833797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.6842447E-03 (-0.3279289E-05)
number of electron 560.0000131 magnetization
augmentation part 41.6978291 magnetization
Broyden mixing:
rms(total) = 0.95007E-03 rms(broyden)= 0.94972E-03
rms(prec ) = 0.11034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
7.3789 3.2514 2.5054 2.4282 1.3306 1.3306 0.9970 0.9970 1.0518 1.0518
1.0233 1.0233 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78060.97675224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99847452
PAW double counting = 82136.68709769 -81740.14724697
entropy T*S EENTRO = 0.01160280
eigenvalues EBANDS = -5203.16259365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90515464 eV
energy without entropy = -845.91675743 energy(sigma->0) = -845.90902224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.1445697E-03 (-0.3021928E-05)
number of electron 560.0000131 magnetization
augmentation part 41.6977688 magnetization
Broyden mixing:
rms(total) = 0.71916E-03 rms(broyden)= 0.71814E-03
rms(prec ) = 0.80991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
7.5367 3.3581 2.6064 2.4511 1.0762 1.0762 1.2190 1.2190 1.0837 1.0837
0.9218 0.9359 0.9359 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78061.00353611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99962644
PAW double counting = 82135.96082944 -81739.42038451
entropy T*S EENTRO = 0.01160287
eigenvalues EBANDS = -5203.13770055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90529921 eV
energy without entropy = -845.91690207 energy(sigma->0) = -845.90916683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5624595E-04 (-0.4789581E-06)
number of electron 560.0000131 magnetization
augmentation part 41.6978751 magnetization
Broyden mixing:
rms(total) = 0.41748E-03 rms(broyden)= 0.41734E-03
rms(prec ) = 0.48850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8640
7.7211 3.6927 2.6819 2.4590 1.5616 1.5616 1.1189 1.1189 0.9881 0.9881
1.0954 1.0954 0.9329 0.9329 0.8583 1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78060.99204995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99895021
PAW double counting = 82135.10857955 -81738.56763740
entropy T*S EENTRO = 0.01160285
eigenvalues EBANDS = -5203.14906392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90535546 eV
energy without entropy = -845.91695830 energy(sigma->0) = -845.90922307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5406578E-04 (-0.4365947E-06)
number of electron 560.0000131 magnetization
augmentation part 41.6978504 magnetization
Broyden mixing:
rms(total) = 0.22908E-03 rms(broyden)= 0.22880E-03
rms(prec ) = 0.26864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
8.1457 4.4223 2.8632 2.4918 1.6495 1.3703 1.3703 1.0397 1.0397 0.9783
0.9783 1.1562 1.0169 1.0169 0.9111 0.8928 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78060.99845922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99974934
PAW double counting = 82135.63861008 -81739.09718806
entropy T*S EENTRO = 0.01160286
eigenvalues EBANDS = -5203.14398774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90540952 eV
energy without entropy = -845.91701238 energy(sigma->0) = -845.90927714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1414744E-04 (-0.2648574E-06)
number of electron 560.0000131 magnetization
augmentation part 41.6977973 magnetization
Broyden mixing:
rms(total) = 0.27571E-03 rms(broyden)= 0.27561E-03
rms(prec ) = 0.29676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8832
8.1832 4.5680 2.8875 2.5071 1.8902 1.3868 1.3868 1.1668 1.1668 0.9915
0.9915 1.0693 1.0693 1.0429 1.0429 0.8691 0.8691 0.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78061.00498229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00039006
PAW double counting = 82135.86247368 -81739.32087913
entropy T*S EENTRO = 0.01160287
eigenvalues EBANDS = -5203.13829207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90542367 eV
energy without entropy = -845.91702654 energy(sigma->0) = -845.90929129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3240268E-05 (-0.1207318E-06)
number of electron 560.0000131 magnetization
augmentation part 41.6977973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.96709222
-Hartree energ DENC = -78061.00216853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00045879
PAW double counting = 82136.34505990 -81739.80345265
entropy T*S EENTRO = 0.01160286
eigenvalues EBANDS = -5203.14119050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90542691 eV
energy without entropy = -845.91702977 energy(sigma->0) = -845.90929453
--------------------------------------------------------------------------------------------------------
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 -90.1736 2 -90.2232 3 -89.9808 4 -89.9902 5 -89.9139
6 -90.2020 7 -90.2138 8 -90.0684 9 -90.1709 10 -90.0394
11 -89.9695 12 -90.2531 13 -90.1918 14 -90.0789 15 -90.3154
16 -90.2016 17 -90.9292 18 -90.0036 19 -90.2023 20 -90.1713
21 -90.2031 22 -90.1117 23 -90.1013 24 -90.3445 25 -89.9879
26 -90.3956 27 -90.1694 28 -91.0485 29 -90.5613 30 -90.3489
31 -90.1920 32 -75.5071 33 -76.1483 34 -76.1031 35 -75.7895
36 -76.5208 37 -75.9607 38 -76.0985 39 -75.7658 40 -76.0706
41 -76.0528 42 -76.0773 43 -75.4954 44 -76.0879 45 -76.0499
46 -76.0932 47 -76.4284 48 -75.5324 49 -75.8505 50 -76.0588
51 -75.9787 52 -76.5043 53 -76.0668 54 -76.1128 55 -75.9946
56 -76.0620 57 -76.1616 58 -76.0610 59 -76.1870 60 -76.0219
61 -75.9855 62 -76.2709 63 -75.5371 64 -76.3348 65 -76.0869
66 -76.6343 67 -76.5665 68 -76.2620 69 -76.0652 70 -76.3334
71 -76.0798 72 -76.1495 73 -76.0617 74 -76.3133 75 -76.1569
76 -76.3928 77 -76.1847 78 -75.9742 79 -75.5614 80 -75.9530
81 -76.0495 82 -76.2940 83 -76.5636 84 -76.0822 85 -76.1073
86 -76.6840 87 -76.0615 88 -76.3168 89 -76.0481 90 -76.2301
91 -76.0732 92 -75.8426 93 -76.0927 94 -76.4592 95 -76.0486
96 -76.1467 97 -75.9805 98 -76.1505 99 -75.9307 100 -75.0104
101 -75.9760 102 -38.9951 103 -40.7463 104 -39.0341 105 -40.7226
106 -39.0065 107 -40.7807 108 -39.0392 109 -40.7812 110 -40.1144
111 -40.0458 112 -40.3287 113 -39.9831 114 -39.9924 115 -39.5860
116 -40.0640 117 -39.5133
E-fermi : -1.5659 XC(G=0): -6.1283 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6316 2.00000
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255 -3.0517 2.00000
256 -3.0374 2.00000
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258 -3.0102 2.00000
259 -2.9810 2.00000
260 -2.9628 2.00000
261 -2.9398 2.00000
262 -2.9286 2.00000
263 -2.8953 2.00000
264 -2.8847 2.00000
265 -2.8178 2.00000
266 -2.7905 2.00000
267 -2.7541 2.00000
268 -2.7475 2.00000
269 -2.7320 2.00000
270 -2.7005 2.00000
271 -2.6746 2.00000
272 -2.6452 2.00000
273 -2.6224 2.00000
274 -2.5886 2.00000
275 -2.5594 2.00000
276 -2.5346 2.00000
277 -2.5143 2.00000
278 -2.4620 2.00000
279 -2.2575 2.00001
280 -1.7359 2.00342
281 2.7163 -0.00000
282 3.0744 -0.00000
283 3.6751 -0.00000
284 4.0803 0.00000
285 4.3418 0.00000
286 4.3669 0.00000
287 4.5136 0.00000
288 4.6617 0.00000
289 4.6736 0.00000
290 4.8877 0.00000
291 5.0028 0.00000
292 5.0659 0.00000
293 5.1152 0.00000
294 5.2448 0.00000
295 5.2674 0.00000
296 5.3623 0.00000
297 5.3977 0.00000
298 5.4131 0.00000
299 5.5342 0.00000
300 5.5544 0.00000
301 5.6621 0.00000
302 5.7229 0.00000
303 5.8137 0.00000
304 5.8638 0.00000
305 5.8899 0.00000
306 5.9727 0.00000
307 6.0376 0.00000
308 6.1018 0.00000
309 6.1425 0.00000
310 6.1997 0.00000
311 6.2185 0.00000
312 6.2552 0.00000
313 6.3539 0.00000
314 6.3678 0.00000
315 6.3957 0.00000
316 6.4437 0.00000
317 6.4647 0.00000
318 6.5075 0.00000
319 6.5367 0.00000
320 6.5665 0.00000
321 6.5981 0.00000
322 6.6203 0.00000
323 6.6570 0.00000
324 6.6742 0.00000
325 6.7015 0.00000
326 6.7406 0.00000
327 6.7663 0.00000
328 6.7949 0.00000
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330 6.8443 0.00000
331 6.8991 0.00000
332 6.9031 0.00000
333 6.9559 0.00000
334 6.9746 0.00000
335 7.0077 0.00000
336 7.0380 0.00000
337 7.0781 0.00000
338 7.1152 0.00000
339 7.1446 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7001 2.00000
3 -21.6533 2.00000
4 -21.5936 2.00000
5 -21.5184 2.00000
6 -21.4890 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.194 26.784 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.784 37.381 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
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-0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.004 -0.005 7.984 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.007 0.075 -0.081 -0.005 -0.033
-7.077 3.881 -0.117 -0.003 -0.042 0.047 0.003 0.019
0.198 -0.117 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.007 -0.003 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57509.34063 57398.50910-68845.07106 -29.38493 347.64637 -118.27301
Hartree 67584.39688 67184.69280-56708.07272 17.32873 342.16565 -20.22739
E(xc) -2610.91005 -2609.41203 -2610.41912 0.70825 -0.16293 -0.22703
Local ************************117664.69721 34.48564 -695.41269 95.31151
n-local -804.80711 -796.25432 -782.31040 -9.81804 -0.93539 -4.55549
augment 337.08707 331.97340 329.15489 -0.18289 0.47876 3.07852
Kinetic 10554.10900 10471.64913 10424.33884 -4.30329 6.26915 45.89690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1041923 -25.6010766 -44.0851606 8.8334746 0.0489176 1.0040152
in kB -12.3191514 -18.4389613 -31.7519682 6.3622362 0.0352325 0.7231335
external PRESSURE = -20.8366937 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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0.916E+02 -.152E+03 -.701E+03 -.104E+03 0.176E+03 0.675E+03 0.122E+02 -.237E+02 0.257E+02 -.259E-03 -.664E-04 0.633E-03
-.107E+03 0.808E+02 -.916E+03 0.910E+02 -.105E+03 0.939E+03 0.161E+02 0.240E+02 -.223E+02 0.386E-03 -.448E-03 0.299E-03
0.145E+03 -.131E+03 -.882E+03 -.167E+03 0.139E+03 0.867E+03 0.215E+02 -.789E+01 0.157E+02 -.272E-05 -.566E-03 -.770E-05
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.532E-04 0.117E-03 0.212E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.120E-03 -.161E-03 0.122E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.554E-04 0.133E-03 0.941E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.114E-03 0.560E-04 0.121E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.636E-04 0.112E-03 0.673E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.765E-06 -.148E-03 0.123E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.565E-04 0.114E-03 0.151E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.171E-04 0.429E-04 0.144E-03
-.317E+02 0.401E+02 -.276E+02 0.371E+02 -.433E+02 0.233E+02 -.549E+01 0.321E+01 0.449E+01 0.858E-04 -.458E-04 0.433E-04
0.459E+02 0.540E+02 -.957E+02 -.516E+02 -.585E+02 0.923E+02 0.579E+01 0.457E+01 0.332E+01 -.908E-05 0.106E-03 0.884E-04
0.468E+02 -.785E+02 -.145E+03 -.518E+02 0.852E+02 0.145E+03 0.501E+01 -.666E+01 0.493E+00 0.539E-04 -.289E-04 0.426E-04
-.242E+02 0.751E+02 -.161E+03 0.265E+02 -.827E+02 0.162E+03 -.237E+01 0.769E+01 -.406E+00 -.898E-04 0.352E-04 0.152E-03
0.307E+02 -.375E+01 -.197E+03 -.351E+02 0.121E+01 0.203E+03 0.440E+01 0.257E+01 -.639E+01 -.545E-04 -.440E-04 0.114E-03
-.899E+02 -.362E+02 -.149E+03 0.980E+02 0.402E+02 0.149E+03 -.767E+01 -.385E+01 -.108E+00 0.152E-03 -.405E-04 0.145E-04
-.539E+01 -.213E+02 -.196E+03 0.787E+01 0.216E+02 0.204E+03 -.215E+01 -.551E+00 -.798E+01 0.310E-04 -.934E-04 -.459E-04
0.548E+02 -.631E+02 -.186E+03 -.564E+02 0.653E+02 0.190E+03 0.153E+01 -.246E+01 -.555E+01 0.227E-04 -.990E-04 -.808E-04
-----------------------------------------------------------------------------------------------
-.100E+03 -.746E+02 0.495E+02 0.668E-12 0.426E-12 -.222E-11 0.100E+03 0.746E+02 -.495E+02 0.221E-02 -.452E-02 0.353E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.001032 0.096114 0.174836
3.60745 1.20693 7.19747 -0.072918 -0.054079 0.028267
2.96277 0.86979 14.27305 -0.007195 0.042186 0.082042
0.94443 3.87244 3.50819 -0.012544 -0.034940 0.073560
0.87618 3.72096 10.83849 0.131115 0.466556 -0.217648
3.39064 3.61268 5.35788 -0.004922 0.014204 0.018345
3.35191 3.39872 12.59208 -0.107675 -0.056611 -0.158829
1.22142 6.14950 8.95038 -0.105084 -0.196400 0.300653
3.66488 6.08197 7.18600 -0.022683 0.003256 0.139905
3.14473 5.79195 14.43241 0.270148 0.074840 0.286265
1.07195 8.73013 3.43572 0.002425 -0.001475 0.070657
0.82611 8.53496 10.86184 0.254753 -0.167206 0.009358
3.47007 8.49364 5.35472 -0.005990 -0.040487 0.015042
3.33869 8.19422 12.62600 0.019988 -0.102322 0.123928
6.05402 1.68671 9.06180 0.028308 -0.036095 -0.111830
8.43817 0.96283 7.22206 0.076451 -0.015502 -0.003880
7.90475 1.19381 14.46020 -0.000274 0.090205 0.011067
5.77992 3.59475 3.48153 0.051997 -0.015466 0.085393
5.81259 4.13731 10.80144 -0.190063 0.805542 -0.093031
8.21829 3.38571 5.37797 0.024358 0.037766 0.016642
8.13964 3.44340 12.56157 -0.071671 -0.016053 0.007288
6.12592 6.61369 9.02469 -0.053361 -0.058990 0.197823
8.50051 5.89070 7.14882 0.064326 0.033907 0.119670
7.87665 6.38405 15.28966 0.536138 0.207090 -0.044681
5.85112 8.47203 3.45956 0.038466 0.000829 0.100602
5.71534 9.01134 10.85393 0.452712 -0.660200 0.688106
8.31669 8.28469 5.30648 -0.000298 0.005533 -0.008053
8.16321 8.32952 12.77926 -0.048839 0.048179 -0.051581
9.39195 3.78011 15.25173 -0.037687 -0.118553 -0.031796
5.27407 2.21456 15.28386 -0.170263 -0.401970 -0.389282
5.61843 5.02543 16.76094 0.073530 0.063500 0.749051
0.66226 0.16681 2.42295 -0.010075 -0.009529 -0.018746
0.75887 0.29854 10.27441 -0.102794 0.009406 -0.092947
2.90234 2.36454 6.28998 0.001057 0.032037 -0.013492
2.94639 1.84138 12.95183 -0.018699 -0.186136 0.050605
1.46938 2.63659 2.52250 0.011025 0.026866 -0.026104
1.48663 2.71351 9.72389 -0.027346 -0.174401 -0.125176
4.03951 4.78911 6.27773 0.020099 -0.098141 -0.055382
3.48371 4.28465 13.96601 -0.099630 0.046642 -0.129719
4.49760 3.02877 4.31449 0.047509 -0.020233 -0.038257
4.33448 3.67200 11.26242 -0.411674 -0.626522 1.312115
2.13493 4.26225 4.55615 -0.060118 0.022622 -0.028499
1.91002 3.96886 12.04175 -0.093668 0.013227 -0.129302
2.56977 0.70314 8.34894 0.048182 -0.006294 -0.065293
1.47356 0.69826 14.92599 0.056124 0.019835 0.007618
0.10127 1.42851 7.87645 -0.054767 0.019419 -0.074544
8.73433 2.24873 15.42345 0.000978 0.047004 0.010352
0.45962 5.08884 2.57202 -0.005575 0.002017 -0.011917
0.65559 5.15467 10.10537 -0.249831 0.166175 -0.459895
2.96912 7.25033 6.28584 -0.016268 0.072168 -0.056766
3.68931 6.72319 13.20409 -0.096493 -0.116925 0.006796
1.58035 7.44972 2.50044 0.008844 -0.017572 -0.022990
1.36834 7.60243 9.65692 -0.027649 0.097189 -0.026199
4.07443 9.68731 6.28742 0.020028 -0.054608 -0.026865
3.64514 9.20004 13.85854 0.016050 0.161252 0.051361
4.60886 7.90561 4.34981 0.036332 0.003106 -0.023291
4.25067 8.49844 11.33230 0.355646 0.124915 -0.389226
2.24022 9.12930 4.50392 -0.045240 0.024602 -0.024304
1.79233 8.42102 12.17094 -0.076646 0.008303 -0.018154
2.66471 5.64461 8.39878 0.075986 0.022836 -0.111579
0.24468 6.27738 7.66230 -0.032170 0.058093 -0.117171
8.97145 5.25515 15.89681 -0.056582 -0.150321 0.061581
5.40179 9.64412 2.45033 0.004564 -0.011376 -0.028312
5.57307 0.80063 10.34514 0.079773 -0.046022 0.204311
7.93010 1.91788 6.01076 -0.029425 0.046739 -0.009094
7.63539 1.95476 13.02685 -0.068631 -0.004938 0.040201
6.30340 2.32626 2.53849 -0.014798 0.011894 -0.022254
6.38445 3.18246 9.61212 0.074984 -0.082119 0.132016
8.53081 4.35370 6.64493 -0.011666 -0.112063 -0.083354
8.96266 4.18028 13.72823 0.011958 0.001769 0.000488
9.46665 3.22759 4.35691 0.077844 -0.024554 -0.049329
9.18737 3.20005 11.41404 1.234628 -0.309643 -1.870873
6.94432 3.96806 4.55966 -0.069386 0.016943 -0.035653
6.85131 4.25438 12.05317 -0.032646 0.009903 -0.031088
7.35881 0.96868 8.43178 -0.067778 0.019115 0.028575
6.47658 1.02481 15.27291 0.165586 0.229905 0.159920
4.91743 1.83061 7.91856 0.042454 0.006454 0.031568
3.85238 1.45757 15.52170 -0.240742 0.032184 0.060876
5.36508 4.78358 2.47861 -0.009157 0.012509 -0.049415
5.69316 5.66081 10.26478 -0.185730 0.084631 -0.372963
8.01512 6.79763 5.89224 -0.033352 0.060408 -0.045120
8.09920 6.98449 13.74429 -0.210191 0.042441 -0.065181
6.34351 7.18914 2.52059 0.008454 0.004054 -0.025852
6.28342 8.11344 9.62901 -0.017123 0.091935 -0.109247
8.63301 9.22321 6.59846 0.007477 -0.051265 -0.031226
8.62639 9.53828 13.90952 -0.221016 0.017450 0.131360
9.56397 8.15141 4.28599 0.086422 -0.022609 -0.036713
9.09184 8.09275 11.38789 -0.821404 0.271750 1.905664
7.04670 8.88143 4.49138 -0.085280 0.045102 -0.053443
6.72670 8.84119 12.16460 -0.002228 -0.049803 0.011702
7.52852 6.07982 8.43060 -0.001934 -0.015315 -0.056693
6.42223 5.71501 15.48839 0.175287 0.182674 -0.376127
5.03364 6.65883 7.83177 -0.024187 0.016303 -0.095095
4.01665 5.89440 15.86266 -0.769543 0.135422 -0.441107
5.33007 3.47141 16.27647 -0.098001 -0.295293 0.111639
5.27060 2.63908 13.68154 0.017031 0.285525 -0.117486
8.08462 7.59307 16.36836 0.167863 0.275024 0.249961
1.17817 3.57073 15.76454 -0.069103 0.037804 0.005431
1.62103 6.30994 14.69303 0.095997 0.011947 0.117250
6.73960 4.71699 17.97236 0.348678 -0.379364 -0.057440
4.64275 5.83184 17.92503 -0.505796 0.155159 0.536000
0.96997 1.11061 2.51920 0.001657 -0.016896 -0.003983
1.91101 2.92067 1.70578 0.005961 -0.016166 0.010656
0.89969 5.98315 2.57297 0.006289 0.001639 0.002189
2.01151 7.69841 1.66639 -0.002130 -0.010671 0.028165
5.73694 0.83651 2.53741 0.005067 -0.011979 -0.019186
6.67964 2.59178 1.68331 0.003606 -0.011233 0.011889
5.73957 5.70577 2.54378 0.014304 0.012252 0.001301
6.73312 7.44186 1.66745 0.009366 -0.017445 0.021395
5.97721 2.22227 13.13698 -0.063715 -0.001197 0.143558
0.78745 0.14419 14.50086 0.071074 0.050974 0.013250
7.49072 8.35468 16.28399 -0.037633 0.108608 0.045412
1.44547 2.62589 15.80059 -0.056942 0.104436 -0.026880
1.11773 5.98517 15.46428 0.022772 0.020500 -0.043451
7.59177 5.16027 17.96138 0.434070 0.139988 -0.115392
4.91197 5.88835 18.85921 0.324181 -0.260815 -0.388370
3.76321 6.29376 16.78343 -0.072665 -0.323065 -0.946947
-----------------------------------------------------------------------------------
total drift: 0.062774 0.057343 0.026476
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9054269086 eV
energy without entropy= -845.9170297692 energy(sigma->0) = -845.90929453
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.982 0.499 2.111
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.525 2.138
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.469 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.970 0.488 2.082
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 0.626 0.997 0.527 2.150
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.942 0.467 2.028
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.518 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.946 0.471 2.037
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.598 0.884 0.426 1.908
29 0.622 0.954 0.472 2.048
30 0.620 0.962 0.486 2.068
31 0.593 0.899 0.451 1.943
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.222
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.238 2.998 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.238 2.970 0.010 4.217
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 1.237 2.990 0.006 4.232
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 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.951 0.006 4.197
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
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 1.237 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.241 2.944 0.006 4.191
77 1.231 3.005 0.005 4.241
78 1.241 2.975 0.007 4.223
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 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.943 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.238 2.955 0.006 4.199
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.007 0.005 4.244
92 1.239 2.986 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.236 2.976 0.007 4.219
95 1.227 3.001 0.004 4.231
96 1.243 2.983 0.010 4.236
97 1.244 2.961 0.011 4.215
98 1.245 2.955 0.011 4.211
99 1.243 2.961 0.010 4.214
100 1.242 2.963 0.010 4.216
101 1.241 2.960 0.010 4.211
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 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.156
115 0.157 0.006 0.000 0.164
116 0.153 0.006 0.000 0.159
117 0.128 0.005 0.000 0.134
--------------------------------------------------
tot 108.05 239.23 16.05 363.33
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1083.937
User time (sec): 893.411
System time (sec): 190.526
Elapsed time (sec): 1084.274
Maximum memory used (kb): 942264.
Average memory used (kb): N/A
Minor page faults: 300545
Major page faults: 0
Voluntary context switches: 23151