iterations/neb0_image06_iter38_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 08:15:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 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 0.344 0.348 0.537- 43 1.64 35 1.65 39 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.324 0.594 0.617- 39 1.62 99 1.64 94 1.64 51 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 55 1.62 51 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.61 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.810 0.656 0.653- 92 1.62 97 1.63 82 1.67 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.854 0.546- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.540 0.227 0.652- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.577 0.515 0.716- 95 1.66 92 1.68 100 1.68 101 1.72 94 2.06
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.189 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.439 0.596- 10 1.62 7 1.65
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.379 0.690 0.564- 14 1.62 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 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 0.519- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.919 0.538 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.201 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.108 0.652- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 0.663- 30 1.62 3 1.64
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 0.830 0.717 0.587- 28 1.65 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.884 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.67
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.660 0.589 0.661- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.603 0.676- 117 1.01 10 1.64 31 2.06
95 0.544 0.356 0.695- 30 1.60 31 1.66
96 0.541 0.272 0.584- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.167 0.648 0.628- 114 0.97 10 1.64
100 0.693 0.483 0.768- 115 0.97 31 1.68
101 0.475 0.597 0.765- 116 0.96 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.613 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.114 0.614 0.660- 99 0.97
115 0.780 0.531 0.766- 100 0.97
116 0.505 0.605 0.804- 101 0.96
117 0.387 0.642 0.715- 94 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.304293280 0.089689260 0.609525480
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343637150 0.347819450 0.536787040
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323874450 0.594149500 0.616535200
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342608090 0.841426120 0.538986180
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810651130 0.123048890 0.617361910
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835201840 0.353322630 0.536210420
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.810059270 0.656263310 0.652819780
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837551840 0.854433950 0.545601630
0.963389580 0.387780590 0.651062810
0.540389520 0.227219740 0.651967180
0.577403100 0.515009000 0.716119660
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302205590 0.188699870 0.553051630
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357225900 0.439170870 0.595853520
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195844970 0.407465970 0.513838710
0.263719420 0.072158670 0.356370560
0.151611530 0.071601410 0.637017340
0.010392970 0.146599630 0.336202620
0.896275260 0.230916070 0.658375510
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378786810 0.689798330 0.563555470
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374013610 0.944829850 0.591621000
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183651880 0.863956390 0.519443800
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919158830 0.538455910 0.678510450
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783312930 0.200663940 0.556137750
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919810840 0.429059970 0.585973530
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703090520 0.436721300 0.514473950
0.755190000 0.099409530 0.359906590
0.664509040 0.108046300 0.652375790
0.504645980 0.187864810 0.338000330
0.394848950 0.150112240 0.662637100
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829856660 0.716742300 0.586732900
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.884216150 0.979050570 0.593962740
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690353310 0.907125190 0.519290810
0.772605710 0.623934630 0.359856240
0.659733520 0.589093210 0.661341820
0.516571310 0.683355240 0.334295690
0.411365940 0.603281750 0.676172980
0.544208540 0.355724650 0.694739090
0.540741070 0.272172770 0.583907910
0.830017300 0.779969430 0.698966360
0.120663020 0.366793150 0.672916760
0.167136200 0.647828540 0.627665110
0.692883800 0.483484420 0.767561910
0.474571460 0.596875210 0.764809130
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
0.612844990 0.227950050 0.561094750
0.081019160 0.014998100 0.619001780
0.768737280 0.857679980 0.695155950
0.148162200 0.269856690 0.674384770
0.114412100 0.614319180 0.660157110
0.780153550 0.531042940 0.766038540
0.504961710 0.604602690 0.803867240
0.387133250 0.642460520 0.714704750
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
0.30429328 0.08968926 0.60952548
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34363715 0.34781945 0.53678704
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32387445 0.59414950 0.61653520
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34260809 0.84142612 0.53898618
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81065113 0.12304889 0.61736191
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83520184 0.35332263 0.53621042
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81005927 0.65626331 0.65281978
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83755184 0.85443395 0.54560163
0.96338958 0.38778059 0.65106281
0.54038952 0.22721974 0.65196718
0.57740310 0.51500900 0.71611966
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30220559 0.18869987 0.55305163
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35722590 0.43917087 0.59585352
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19584497 0.40746597 0.51383871
0.26371942 0.07215867 0.35637056
0.15161153 0.07160141 0.63701734
0.01039297 0.14659963 0.33620262
0.89627526 0.23091607 0.65837551
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37878681 0.68979833 0.56355547
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37401361 0.94482985 0.59162100
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18365188 0.86395639 0.51944380
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91915883 0.53845591 0.67851045
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78331293 0.20066394 0.55613775
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91981084 0.42905997 0.58597353
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70309052 0.43672130 0.51447395
0.75519000 0.09940953 0.35990659
0.66450904 0.10804630 0.65237579
0.50464598 0.18786481 0.33800033
0.39484895 0.15011224 0.66263710
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82985666 0.71674230 0.58673290
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88421615 0.97905057 0.59396274
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69035331 0.90712519 0.51929081
0.77260571 0.62393463 0.35985624
0.65973352 0.58909321 0.66134182
0.51657131 0.68335524 0.33429569
0.41136594 0.60328175 0.67617298
0.54420854 0.35572465 0.69473909
0.54074107 0.27217277 0.58390791
0.83001730 0.77996943 0.69896636
0.12066302 0.36679315 0.67291676
0.16713620 0.64782854 0.62766511
0.69288380 0.48348442 0.76756191
0.47457146 0.59687521 0.76480913
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
0.61284499 0.22795005 0.56109475
0.08101916 0.01499810 0.61900178
0.76873728 0.85767998 0.69515595
0.14816220 0.26985669 0.67438477
0.11441210 0.61431918 0.66015711
0.78015355 0.53104294 0.76603854
0.50496171 0.60460269 0.80386724
0.38713325 0.64246052 0.71470475
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96513109 0.87396085 14.27976790
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34851035 3.38926402 12.57567500
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15593628 5.78958286 14.44398937
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33848286 8.19912537 12.62719575
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89924402 1.19902776 14.46335727
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13847399 3.44288877 12.56216613
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.89347675 6.39483970 15.29405290
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16137315 8.32587783 12.78218040
9.38757635 3.77865816 15.25289117
5.26572841 2.21410186 15.27407846
5.62640058 5.01841250 16.77702224
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94478797 1.83875192 12.95671661
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48092348 4.27942149 13.95946559
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90837606 3.97047880 12.03804887
2.56976642 0.70313717 8.34893544
1.47735126 0.69770705 14.92383840
0.10127243 1.42851371 7.87644740
8.73359294 2.25012008 15.42421077
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.69101989 6.72161566 13.20279721
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64450830 9.20672440 13.86030747
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78956269 8.41866753 12.16936312
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95657777 5.24688669 15.89592570
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63285185 1.95533364 13.02901724
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96293116 4.18089765 13.72800035
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85113902 4.25555210 12.05293107
7.35881302 0.96867827 8.43177642
6.47518873 1.05283772 15.28365125
4.91743192 1.83061483 7.91856357
3.84753452 1.46274170 15.52404993
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08638885 6.98416633 13.74579063
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.61608511 9.54018205 13.91516900
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72702357 8.83931813 12.16577892
7.52851727 6.07981869 8.43059684
6.42865453 5.74031275 15.49370453
5.03363615 6.65883213 7.83177245
4.00848136 5.87857042 15.84116420
5.30294216 3.46629482 16.27612508
5.26915402 2.65213857 13.67960766
8.08795418 7.60027172 16.37516021
1.17577908 3.57414983 15.76487852
1.62862862 6.31264860 14.70473734
6.75168147 4.71122690 17.98219481
4.62437617 5.81614305 17.91770356
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
5.97175769 2.22121823 13.14514825
0.78947662 0.14614629 14.50177562
7.49082205 8.35750818 16.28589115
1.44373989 2.62956994 15.79927059
1.11486811 5.98612267 15.46594952
7.60206584 5.17465234 17.94650578
4.92050849 5.89144208 18.83274446
3.77235027 6.26034089 16.74387418
--------------------------------------------------------------------------------------------------------
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 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. 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) : 0.4240812E+04 (-0.2386313E+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 = 46055.58030120
-Hartree energ DENC = -76161.03414130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39379227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00609390
eigenvalues EBANDS = -1927.18208856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.81168611 eV
energy without entropy = 4240.81778001 energy(sigma->0) = 4240.81371741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4668837E+04 (-0.4572776E+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 = 46055.58030120
-Hartree energ DENC = -76161.03414130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39379227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02032949
eigenvalues EBANDS = -6596.04599929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.02580123 eV
energy without entropy = -428.04613072 energy(sigma->0) = -428.03257772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5143557E+03 (-0.5121072E+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 = 46055.58030120
-Hartree energ DENC = -76161.03414130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39379227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01462695
eigenvalues EBANDS = -7110.39600695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.38151143 eV
energy without entropy = -942.39613838 energy(sigma->0) = -942.38638708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226996E+02 (-0.1222391E+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 = 46055.58030120
-Hartree energ DENC = -76161.03414130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39379227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01462750
eigenvalues EBANDS = -7122.66596420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.65146813 eV
energy without entropy = -954.66609563 energy(sigma->0) = -954.65634396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4028073E+00 (-0.4022685E+00)
number of electron 560.0000179 magnetization
augmentation part 51.9193912 magnetization
Broyden mixing:
rms(total) = 0.81157E+01 rms(broyden)= 0.81101E+01
rms(prec ) = 0.84279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -76161.03414130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39379227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01452621
eigenvalues EBANDS = -7123.06867024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05427546 eV
energy without entropy = -955.06880167 energy(sigma->0) = -955.05911753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081382E+03 (-0.4703095E+02)
number of electron 560.0000158 magnetization
augmentation part 42.2902794 magnetization
Broyden mixing:
rms(total) = 0.37515E+01 rms(broyden)= 0.37492E+01
rms(prec ) = 0.37846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -77477.87816741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.19828627
PAW double counting = 45851.32642478 -45454.71888049
entropy T*S EENTRO = 0.01161226
eigenvalues EBANDS = -5758.15284038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91609277 eV
energy without entropy = -846.92770503 energy(sigma->0) = -846.91996352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4698280E+00 (-0.1469072E+01)
number of electron 560.0000159 magnetization
augmentation part 41.5939960 magnetization
Broyden mixing:
rms(total) = 0.14572E+01 rms(broyden)= 0.14570E+01
rms(prec ) = 0.14857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -77695.89393103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.36640057
PAW double counting = 65425.10700508 -65028.21725376
entropy T*S EENTRO = 0.01159954
eigenvalues EBANDS = -5551.11755734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44626475 eV
energy without entropy = -846.45786430 energy(sigma->0) = -846.45013127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3618407E+00 (-0.9777773E-01)
number of electron 560.0000159 magnetization
augmentation part 41.8136141 magnetization
Broyden mixing:
rms(total) = 0.59623E+00 rms(broyden)= 0.59621E+00
rms(prec ) = 0.61434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0849 1.0849 2.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -77801.11352368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.25589711
PAW double counting = 75327.41706673 -74930.57698553
entropy T*S EENTRO = 0.01160560
eigenvalues EBANDS = -5449.37595647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08442406 eV
energy without entropy = -846.09602966 energy(sigma->0) = -846.08829259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7597685E-01 (-0.4317879E-01)
number of electron 560.0000159 magnetization
augmentation part 41.7356578 magnetization
Broyden mixing:
rms(total) = 0.87060E-01 rms(broyden)= 0.87016E-01
rms(prec ) = 0.10019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
2.5175 1.0376 1.0376 1.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -77937.85546704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20970957
PAW double counting = 83199.56197777 -82803.30616606
entropy T*S EENTRO = 0.01160783
eigenvalues EBANDS = -5317.92758148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00844721 eV
energy without entropy = -846.02005504 energy(sigma->0) = -846.01231648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5430991E-02 (-0.7226104E-02)
number of electron 560.0000159 magnetization
augmentation part 41.6930731 magnetization
Broyden mixing:
rms(total) = 0.57808E-01 rms(broyden)= 0.57777E-01
rms(prec ) = 0.68854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
2.5573 1.6734 1.0247 1.0247 0.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -77966.54286645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77388334
PAW double counting = 82736.61409185 -82340.31514523
entropy T*S EENTRO = 0.01160759
eigenvalues EBANDS = -5289.84205950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00301622 eV
energy without entropy = -846.01462380 energy(sigma->0) = -846.00688541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6485180E-02 (-0.6695782E-03)
number of electron 560.0000159 magnetization
augmentation part 41.7067635 magnetization
Broyden mixing:
rms(total) = 0.32546E-01 rms(broyden)= 0.32542E-01
rms(prec ) = 0.44602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
2.4836 2.2901 1.0334 1.0334 1.0329 1.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -77981.23788925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89831399
PAW double counting = 82537.22322493 -82140.83734139
entropy T*S EENTRO = 0.01161673
eigenvalues EBANDS = -5275.35192823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99653104 eV
energy without entropy = -846.00814776 energy(sigma->0) = -846.00040328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6428037E-02 (-0.8270010E-03)
number of electron 560.0000159 magnetization
augmentation part 41.7072683 magnetization
Broyden mixing:
rms(total) = 0.12891E-01 rms(broyden)= 0.12876E-01
rms(prec ) = 0.24271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.9414 2.5092 1.1525 1.1525 0.9143 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78004.97798448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05882971
PAW double counting = 82204.45661821 -81807.99694848
entropy T*S EENTRO = 0.01165402
eigenvalues EBANDS = -5251.83974416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99010300 eV
energy without entropy = -846.00175702 energy(sigma->0) = -845.99398767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4634000E-03 (-0.5485635E-03)
number of electron 560.0000159 magnetization
augmentation part 41.7130885 magnetization
Broyden mixing:
rms(total) = 0.15191E-01 rms(broyden)= 0.15183E-01
rms(prec ) = 0.20399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
3.1829 2.5364 1.1686 1.1686 1.1488 1.1488 0.8787 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78022.84661255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14687875
PAW double counting = 82122.04598687 -81725.53524115
entropy T*S EENTRO = 0.01170928
eigenvalues EBANDS = -5234.10983300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98963960 eV
energy without entropy = -846.00134888 energy(sigma->0) = -845.99354269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2983512E-02 (-0.3619329E-03)
number of electron 560.0000159 magnetization
augmentation part 41.7108722 magnetization
Broyden mixing:
rms(total) = 0.10806E-01 rms(broyden)= 0.10796E-01
rms(prec ) = 0.14224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6338
3.6185 2.4251 2.4251 1.1391 1.1391 0.9723 0.9723 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78033.94054084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18745205
PAW double counting = 82165.10925802 -81768.59840768
entropy T*S EENTRO = 0.01173568
eigenvalues EBANDS = -5223.05959253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99262311 eV
energy without entropy = -846.00435879 energy(sigma->0) = -845.99653501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.5431425E-02 (-0.1568188E-03)
number of electron 560.0000159 magnetization
augmentation part 41.7096014 magnetization
Broyden mixing:
rms(total) = 0.44478E-02 rms(broyden)= 0.44411E-02
rms(prec ) = 0.61499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7605
5.1973 2.7914 2.4739 1.0872 1.0872 1.1066 1.1066 0.9248 0.9152 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78046.47510136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22305092
PAW double counting = 82287.63883237 -81891.13533113
entropy T*S EENTRO = 0.01180500
eigenvalues EBANDS = -5210.55878252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99805454 eV
energy without entropy = -846.00985954 energy(sigma->0) = -846.00198954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2453907E-02 (-0.6337048E-04)
number of electron 560.0000159 magnetization
augmentation part 41.7070657 magnetization
Broyden mixing:
rms(total) = 0.40834E-02 rms(broyden)= 0.40815E-02
rms(prec ) = 0.47349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
5.5312 2.7748 2.4756 1.0949 1.0949 0.9086 0.9086 1.0125 1.0125 0.9776
0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78051.63140610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23466901
PAW double counting = 82288.72031671 -81892.22237055
entropy T*S EENTRO = 0.01183182
eigenvalues EBANDS = -5205.41102152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00050844 eV
energy without entropy = -846.01234026 energy(sigma->0) = -846.00445238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1013450E-02 (-0.1764564E-04)
number of electron 560.0000159 magnetization
augmentation part 41.7078399 magnetization
Broyden mixing:
rms(total) = 0.25041E-02 rms(broyden)= 0.25030E-02
rms(prec ) = 0.30566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7490
5.8501 2.7575 2.4613 1.4487 1.4487 1.0896 1.0896 0.9586 0.9586 0.9344
0.9957 0.9957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78052.36390600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22801085
PAW double counting = 82276.30125767 -81879.80202283
entropy T*S EENTRO = 0.01183032
eigenvalues EBANDS = -5204.67416409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00152189 eV
energy without entropy = -846.01335221 energy(sigma->0) = -846.00546533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1047795E-02 (-0.3968585E-05)
number of electron 560.0000159 magnetization
augmentation part 41.7079409 magnetization
Broyden mixing:
rms(total) = 0.11138E-02 rms(broyden)= 0.11132E-02
rms(prec ) = 0.15926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
7.2199 3.2164 2.5105 2.3934 0.9617 0.9617 1.1807 1.1807 1.0391 1.0391
0.8612 0.9695 0.9695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78052.98673703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22445399
PAW double counting = 82265.43073174 -81868.93317292
entropy T*S EENTRO = 0.01183139
eigenvalues EBANDS = -5204.04714906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00256969 eV
energy without entropy = -846.01440108 energy(sigma->0) = -846.00651348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.7675216E-03 (-0.3872609E-05)
number of electron 560.0000159 magnetization
augmentation part 41.7080825 magnetization
Broyden mixing:
rms(total) = 0.92270E-03 rms(broyden)= 0.92229E-03
rms(prec ) = 0.10738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8673
7.3313 3.2405 2.5018 2.4120 1.3334 1.3334 0.9900 0.9900 1.0614 1.0614
1.0890 0.9763 0.9108 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78053.62654646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22038636
PAW double counting = 82260.22414000 -81863.72805613
entropy T*S EENTRO = 0.01183503
eigenvalues EBANDS = -5203.40256820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00333721 eV
energy without entropy = -846.01517224 energy(sigma->0) = -846.00728222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1269278E-03 (-0.3018359E-05)
number of electron 560.0000159 magnetization
augmentation part 41.7080039 magnetization
Broyden mixing:
rms(total) = 0.74575E-03 rms(broyden)= 0.74474E-03
rms(prec ) = 0.84096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
7.4756 3.3215 2.5770 2.4438 1.2078 1.2078 1.0267 1.0267 1.0722 1.0722
0.9656 0.9134 0.9134 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78053.64181984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22180488
PAW double counting = 82260.32084961 -81863.82414796
entropy T*S EENTRO = 0.01183801
eigenvalues EBANDS = -5203.38946102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00346414 eV
energy without entropy = -846.01530215 energy(sigma->0) = -846.00741014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4814781E-04 (-0.3882739E-06)
number of electron 560.0000159 magnetization
augmentation part 41.7081120 magnetization
Broyden mixing:
rms(total) = 0.46488E-03 rms(broyden)= 0.46479E-03
rms(prec ) = 0.54567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
7.6414 3.5916 2.6556 2.4235 1.5662 1.5662 1.1147 1.1147 0.9870 0.9870
1.0765 1.0765 1.0835 0.9250 0.9250 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78053.63758615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22108906
PAW double counting = 82259.46874550 -81862.97162975
entropy T*S EENTRO = 0.01183742
eigenvalues EBANDS = -5203.39344056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00351228 eV
energy without entropy = -846.01534971 energy(sigma->0) = -846.00745809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6633933E-04 (-0.5046740E-06)
number of electron 560.0000159 magnetization
augmentation part 41.7080913 magnetization
Broyden mixing:
rms(total) = 0.22876E-03 rms(broyden)= 0.22841E-03
rms(prec ) = 0.27482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8934
8.1470 4.4211 2.8718 2.4846 1.6922 1.3448 1.3448 1.0199 1.0199 0.9850
0.9850 1.1809 1.0108 1.0108 0.9083 0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78053.64307146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22195063
PAW double counting = 82260.13389564 -81863.63618161
entropy T*S EENTRO = 0.01183798
eigenvalues EBANDS = -5203.38948200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00357862 eV
energy without entropy = -846.01541661 energy(sigma->0) = -846.00752462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1782556E-04 (-0.3145866E-06)
number of electron 560.0000159 magnetization
augmentation part 41.7080523 magnetization
Broyden mixing:
rms(total) = 0.27687E-03 rms(broyden)= 0.27672E-03
rms(prec ) = 0.29879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
8.1954 4.4982 2.8625 2.4951 1.6749 1.1020 1.1020 1.3930 1.3930 0.9858
0.9858 1.0688 1.0688 1.1123 0.9727 0.8713 0.8713 0.8060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78053.65201593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22248883
PAW double counting = 82260.06163019 -81863.56365087
entropy T*S EENTRO = 0.01183829
eigenvalues EBANDS = -5203.38135916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00359645 eV
energy without entropy = -846.01543474 energy(sigma->0) = -846.00754255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2226967E-05 (-0.1284427E-06)
number of electron 560.0000159 magnetization
augmentation part 41.7080523 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.58030120
-Hartree energ DENC = -78053.65382904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22247622
PAW double counting = 82260.36500624 -81863.86706146
entropy T*S EENTRO = 0.01183805
eigenvalues EBANDS = -5203.37950088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00359868 eV
energy without entropy = -846.01543673 energy(sigma->0) = -846.00754469
--------------------------------------------------------------------------------------------------------
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 -90.1692 2 -90.2218 3 -89.9509 4 -89.9893 5 -89.8942
6 -90.2002 7 -90.1807 8 -90.0569 9 -90.1665 10 -89.9337
11 -89.9686 12 -90.2325 13 -90.1898 14 -90.0643 15 -90.3163
16 -90.1991 17 -90.9481 18 -90.0029 19 -90.2103 20 -90.1692
21 -90.2023 22 -90.1075 23 -90.0965 24 -90.3282 25 -89.9872
26 -90.3943 27 -90.1672 28 -91.0607 29 -90.5619 30 -90.3056
31 -90.2591 32 -75.5069 33 -76.1399 34 -76.1014 35 -75.7932
36 -76.5205 37 -75.9580 38 -76.0957 39 -75.5974 40 -76.0694
41 -76.0860 42 -76.0758 43 -75.4965 44 -76.0855 45 -76.0450
46 -76.0896 47 -76.4485 48 -75.5320 49 -75.8344 50 -76.0554
51 -75.8680 52 -76.5040 53 -76.0509 54 -76.1110 55 -75.9871
56 -76.0606 57 -76.1513 58 -76.0595 59 -76.1679 60 -76.0148
61 -75.9778 62 -76.3264 63 -75.5371 64 -76.3388 65 -76.0848
66 -76.6464 67 -76.5665 68 -76.2635 69 -76.0618 70 -76.3187
71 -76.0784 72 -76.1366 73 -76.0602 74 -76.3047 75 -76.1553
76 -76.4445 77 -76.1850 78 -76.0072 79 -75.5612 80 -75.9485
81 -76.0461 82 -76.3376 83 -76.5636 84 -76.0784 85 -76.1045
86 -76.6830 87 -76.0600 88 -76.3054 89 -76.0466 90 -76.2215
91 -76.0683 92 -75.7449 93 -76.0883 94 -76.5439 95 -76.0009
96 -76.1638 97 -76.0197 98 -76.1369 99 -75.8508 100 -75.1421
101 -76.0608 102 -38.9949 103 -40.7463 104 -39.0337 105 -40.7226
106 -39.0065 107 -40.7811 108 -39.0390 109 -40.7818 110 -40.1611
111 -40.0654 112 -40.3864 113 -39.9760 114 -39.9709 115 -39.5849
116 -40.2474 117 -39.8467
E-fermi : -1.7159 XC(G=0): -6.1270 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7480 2.00000
3 -21.7165 2.00000
4 -21.5718 2.00000
5 -21.5222 2.00000
6 -21.4427 2.00000
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206 -4.1646 2.00000
207 -4.1488 2.00000
208 -4.1224 2.00000
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212 -4.0101 2.00000
213 -3.9645 2.00000
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215 -3.9291 2.00000
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248 -3.1691 2.00000
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255 -3.0468 2.00000
256 -3.0359 2.00000
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258 -3.0057 2.00000
259 -2.9881 2.00000
260 -2.9583 2.00000
261 -2.9367 2.00000
262 -2.9276 2.00000
263 -2.9055 2.00000
264 -2.8824 2.00000
265 -2.8154 2.00000
266 -2.7756 2.00000
267 -2.7526 2.00000
268 -2.7422 2.00000
269 -2.7273 2.00000
270 -2.6858 2.00000
271 -2.6841 2.00000
272 -2.6464 2.00000
273 -2.6199 2.00000
274 -2.5821 2.00000
275 -2.5443 2.00000
276 -2.5222 2.00000
277 -2.4704 2.00000
278 -2.4603 2.00000
279 -2.2614 2.00079
280 -1.8861 2.00398
281 2.7169 -0.00000
282 3.0741 -0.00000
283 3.6751 0.00000
284 4.0854 0.00000
285 4.3408 0.00000
286 4.3658 0.00000
287 4.5127 0.00000
288 4.6641 0.00000
289 4.6911 0.00000
290 4.9021 0.00000
291 5.0069 0.00000
292 5.0650 0.00000
293 5.1155 0.00000
294 5.2479 0.00000
295 5.2688 0.00000
296 5.3686 0.00000
297 5.4038 0.00000
298 5.4192 0.00000
299 5.5579 0.00000
300 5.5676 0.00000
301 5.6751 0.00000
302 5.7104 0.00000
303 5.8193 0.00000
304 5.8764 0.00000
305 5.9108 0.00000
306 5.9748 0.00000
307 6.0473 0.00000
308 6.0966 0.00000
309 6.1503 0.00000
310 6.2009 0.00000
311 6.2218 0.00000
312 6.2599 0.00000
313 6.3598 0.00000
314 6.3700 0.00000
315 6.3988 0.00000
316 6.4508 0.00000
317 6.4632 0.00000
318 6.5123 0.00000
319 6.5418 0.00000
320 6.5814 0.00000
321 6.6014 0.00000
322 6.6199 0.00000
323 6.6431 0.00000
324 6.6819 0.00000
325 6.7019 0.00000
326 6.7453 0.00000
327 6.7666 0.00000
328 6.8035 0.00000
329 6.8382 0.00000
330 6.8560 0.00000
331 6.9040 0.00000
332 6.9173 0.00000
333 6.9622 0.00000
334 6.9848 0.00000
335 7.0139 0.00000
336 7.0356 0.00000
337 7.0916 0.00000
338 7.1104 0.00000
339 7.1504 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7428 2.00000
3 -21.6669 2.00000
4 -21.6115 2.00000
5 -21.5591 2.00000
6 -21.5078 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 37.380 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.007 0.075 -0.081 -0.005 -0.033
-7.078 3.881 -0.117 -0.003 -0.042 0.047 0.002 0.019
0.199 -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 57499.15366 57366.08561-68809.84750 -27.71655 341.39245 -107.30115
Hartree 67575.23146 67162.80194-56684.37523 20.44443 338.83173 -14.19451
E(xc) -2611.19057 -2609.66235 -2610.71847 0.73095 -0.16609 -0.26222
Local ************************117607.08861 29.60553 -685.66679 78.77398
n-local -804.78044 -796.87409 -781.89119 -9.95578 -1.14518 -4.06836
augment 337.15068 332.04642 329.10934 -0.20342 0.48886 3.09104
Kinetic 10555.55712 10473.16540 10425.12000 -4.72231 6.67475 46.38876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8458545 -25.7513362 -41.9172504 8.1828551 0.4097269 2.4275377
in kB -11.4128442 -18.5471845 -30.1905490 5.8936330 0.2951024 1.7484137
external PRESSURE = -20.0501926 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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0.148E+03 -.129E+03 -.882E+03 -.172E+03 0.136E+03 0.866E+03 0.238E+02 -.731E+01 0.155E+02 -.194E-04 -.715E-03 0.795E-04
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.644E-04 0.138E-03 0.486E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.136E-03 -.185E-03 0.167E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.754E-04 0.175E-03 0.130E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.136E-03 0.523E-04 0.176E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.740E-04 0.138E-03 0.100E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.453E-05 -.168E-03 0.165E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.658E-04 0.142E-03 0.194E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.959E-05 0.397E-04 0.199E-03
-.320E+02 0.415E+02 -.281E+02 0.375E+02 -.449E+02 0.236E+02 -.553E+01 0.335E+01 0.446E+01 0.391E-04 -.128E-04 0.607E-04
0.466E+02 0.541E+02 -.955E+02 -.524E+02 -.587E+02 0.922E+02 0.584E+01 0.459E+01 0.332E+01 -.699E-04 0.697E-04 0.180E-04
0.473E+02 -.784E+02 -.145E+03 -.524E+02 0.852E+02 0.144E+03 0.507E+01 -.665E+01 0.537E+00 -.202E-05 0.292E-04 0.124E-04
-.241E+02 0.752E+02 -.161E+03 0.264E+02 -.828E+02 0.161E+03 -.238E+01 0.769E+01 -.391E+00 -.860E-04 0.776E-05 0.154E-03
0.320E+02 -.354E+01 -.196E+03 -.365E+02 0.925E+00 0.203E+03 0.451E+01 0.260E+01 -.635E+01 -.815E-04 -.768E-04 0.144E-03
-.880E+02 -.373E+02 -.147E+03 0.955E+02 0.411E+02 0.147E+03 -.737E+01 -.387E+01 0.107E+00 0.147E-03 -.667E-04 0.136E-04
-.798E+01 -.235E+02 -.197E+03 0.109E+02 0.240E+02 0.206E+03 -.250E+01 -.735E+00 -.817E+01 0.356E-04 -.118E-03 -.480E-04
0.538E+02 -.635E+02 -.189E+03 -.558E+02 0.662E+02 0.195E+03 0.160E+01 -.266E+01 -.625E+01 0.148E-04 -.108E-03 -.641E-04
-----------------------------------------------------------------------------------------------
-.102E+03 -.747E+02 0.545E+02 0.725E-12 0.298E-12 0.995E-12 0.102E+03 0.748E+02 -.545E+02 0.224E-02 -.495E-02 0.393E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.007818 0.090163 0.176506
3.60745 1.20693 7.19747 -0.075612 -0.055753 0.026935
2.96513 0.87396 14.27977 -0.131475 -0.046291 -0.076753
0.94443 3.87244 3.50819 -0.012607 -0.034716 0.075796
0.87618 3.72096 10.83849 0.029569 0.472679 -0.304351
3.39064 3.61268 5.35788 -0.004896 0.015759 0.020043
3.34851 3.38926 12.57568 -0.143539 0.275153 0.399730
1.22142 6.14950 8.95038 -0.108645 -0.192643 0.315557
3.66488 6.08197 7.18600 -0.025197 0.004041 0.144756
3.15594 5.78958 14.44399 -0.242654 -0.086207 -0.701321
1.07195 8.73013 3.43572 0.002291 -0.001556 0.073128
0.82611 8.53496 10.86184 0.229896 -0.175197 -0.024978
3.47007 8.49364 5.35472 -0.006665 -0.041935 0.017416
3.33848 8.19913 12.62720 0.010746 -0.329017 0.222723
6.05402 1.68671 9.06180 0.034834 -0.037047 -0.119218
8.43817 0.96283 7.22206 0.079139 -0.015796 -0.003355
7.89924 1.19903 14.46336 0.069212 0.058163 -0.017987
5.77992 3.59475 3.48153 0.052069 -0.015061 0.087658
5.81259 4.13731 10.80144 -0.162470 0.826949 -0.097979
8.21829 3.38571 5.37797 0.024901 0.038836 0.019302
8.13847 3.44289 12.56217 -0.035609 0.025643 -0.017944
6.12592 6.61369 9.02469 -0.054340 -0.059952 0.199324
8.50051 5.89070 7.14882 0.068720 0.035472 0.123907
7.89348 6.39484 15.29405 0.070716 0.062401 -0.054655
5.85112 8.47203 3.45956 0.038481 0.000903 0.103206
5.71534 9.01134 10.85393 0.463569 -0.683391 0.713124
8.31669 8.28469 5.30648 -0.000030 0.004420 -0.005280
8.16137 8.32588 12.78218 -0.036753 0.177784 -0.141339
9.38758 3.77866 15.25289 0.069009 -0.140438 -0.117255
5.26573 2.21410 15.27408 -0.213328 -0.041310 -0.141471
5.62640 5.01841 16.77702 0.264537 -0.071046 0.083444
0.66226 0.16681 2.42295 -0.010147 -0.009102 -0.019573
0.75887 0.29854 10.27441 -0.102448 0.019452 -0.100230
2.90234 2.36454 6.28998 0.001567 0.032031 -0.013415
2.94479 1.83875 12.95672 -0.008373 -0.148282 -0.088470
1.46938 2.63659 2.52250 0.011085 0.026671 -0.026719
1.48663 2.71351 9.72389 -0.020236 -0.184422 -0.132716
4.03951 4.78911 6.27773 0.020522 -0.099568 -0.056965
3.48092 4.27942 13.95947 -0.158955 0.053249 -0.284659
4.49760 3.02877 4.31449 0.047954 -0.020293 -0.039065
4.33448 3.67200 11.26242 -0.340722 -0.649002 1.134918
2.13493 4.26225 4.55615 -0.060503 0.022561 -0.029501
1.90838 3.97048 12.03805 -0.051945 -0.034343 -0.110727
2.56977 0.70314 8.34894 0.051002 -0.004812 -0.065818
1.47735 0.69771 14.92384 -0.045399 0.051592 0.109396
0.10127 1.42851 7.87645 -0.055766 0.020123 -0.076117
8.73359 2.25012 15.42421 0.013424 0.012997 0.036614
0.45962 5.08884 2.57202 -0.005635 0.002393 -0.012610
0.65559 5.15467 10.10537 -0.256984 0.171469 -0.475663
2.96912 7.25033 6.28584 -0.015768 0.073651 -0.058734
3.69102 6.72162 13.20280 -0.166890 0.017414 0.079138
1.58035 7.44972 2.50044 0.008902 -0.017649 -0.023640
1.36834 7.60243 9.65692 -0.031068 0.095118 -0.039996
4.07443 9.68731 6.28742 0.020414 -0.053619 -0.026831
3.64451 9.20672 13.86031 0.067560 0.043375 -0.007625
4.60886 7.90561 4.34981 0.037029 0.003537 -0.024444
4.25067 8.49844 11.33230 0.355192 0.157283 -0.389002
2.24022 9.12930 4.50392 -0.045599 0.025078 -0.025295
1.78956 8.41867 12.16936 0.039160 0.030024 0.069034
2.66471 5.64461 8.39878 0.080287 0.021321 -0.115917
0.24468 6.27738 7.66230 -0.035563 0.057735 -0.122829
8.95658 5.24689 15.89593 0.132458 -0.083710 0.195234
5.40179 9.64412 2.45033 0.004571 -0.010926 -0.029180
5.57307 0.80063 10.34514 0.080615 -0.041541 0.209791
7.93010 1.91788 6.01076 -0.029919 0.046942 -0.009474
7.63285 1.95533 13.02902 -0.076410 0.008705 0.016407
6.30340 2.32626 2.53849 -0.014700 0.011628 -0.022943
6.38445 3.18246 9.61212 0.069913 -0.083631 0.136359
8.53081 4.35370 6.64493 -0.012508 -0.113677 -0.085104
8.96293 4.18090 13.72800 0.008430 -0.027079 -0.005514
9.46665 3.22759 4.35691 0.078345 -0.024422 -0.050352
9.18737 3.20005 11.41404 1.188706 -0.319072 -1.835203
6.94432 3.96806 4.55966 -0.070142 0.016997 -0.036804
6.85114 4.25555 12.05293 -0.028141 -0.005646 -0.037714
7.35881 0.96868 8.43178 -0.070548 0.020179 0.030177
6.47519 1.05284 15.28365 0.245347 -0.053277 0.112758
4.91743 1.83061 7.91856 0.043253 0.007242 0.034302
3.84753 1.46274 15.52405 -0.237664 -0.033260 0.113711
5.36508 4.78358 2.47861 -0.009103 0.012839 -0.050078
5.69316 5.66081 10.26478 -0.192507 0.073688 -0.373001
8.01512 6.79763 5.89224 -0.034024 0.061586 -0.046832
8.08639 6.98417 13.74579 -0.060905 0.074991 -0.096423
6.34351 7.18914 2.52059 0.008576 0.003879 -0.026621
6.28342 8.11344 9.62901 -0.017417 0.095655 -0.108230
8.63301 9.22321 6.59846 0.006991 -0.050726 -0.031791
8.61609 9.54018 13.91517 -0.217608 -0.027705 0.137390
9.56397 8.15141 4.28599 0.087071 -0.022095 -0.037914
9.09184 8.09275 11.38789 -0.873716 0.264608 1.970552
7.04670 8.88143 4.49138 -0.086038 0.045540 -0.054625
6.72702 8.83932 12.16578 -0.045212 -0.036517 -0.026945
7.52852 6.07982 8.43060 -0.003327 -0.015103 -0.057055
6.42865 5.74031 15.49370 -0.143942 -0.124911 0.092085
5.03364 6.65883 7.83177 -0.023756 0.016614 -0.096090
4.00848 5.87857 15.84116 -0.099989 -0.026185 -0.215515
5.30294 3.46629 16.27613 0.131399 0.112709 0.275039
5.26915 2.65214 13.67961 0.001171 0.209426 -0.132009
8.08795 7.60027 16.37516 0.315207 0.302064 0.291483
1.17578 3.57415 15.76488 -0.121184 0.041761 0.011487
1.62863 6.31265 14.70474 0.143398 0.039833 0.024031
6.75168 4.71123 17.98219 0.597172 -0.141323 -0.108907
4.62438 5.81614 17.91770 -0.395324 0.010824 0.115606
0.96997 1.11061 2.51920 0.001689 -0.016737 -0.003685
1.91101 2.92067 1.70578 0.006021 -0.015943 0.010986
0.89969 5.98315 2.57297 0.006303 0.001719 0.002522
2.01151 7.69841 1.66639 -0.002054 -0.010519 0.028524
5.73694 0.83651 2.53741 0.005068 -0.011864 -0.018851
6.67964 2.59178 1.68331 0.003615 -0.011004 0.012360
5.73957 5.70577 2.54378 0.014264 0.012310 0.001646
6.73312 7.44186 1.66745 0.009366 -0.017266 0.021950
5.97176 2.22122 13.14515 0.004012 -0.019360 0.036014
0.78948 0.14615 14.50178 0.046998 0.022966 -0.012451
7.49082 8.35751 16.28589 -0.057798 0.142326 0.042826
1.44374 2.62957 15.79927 -0.048193 0.104041 -0.023703
1.11487 5.98612 15.46595 0.053297 -0.016001 0.013943
7.60207 5.17465 17.94651 0.093249 -0.065903 -0.078811
4.92051 5.89144 18.83274 0.386509 -0.199348 0.092520
3.77235 6.26034 16.74387 -0.389033 0.086688 -0.359088
-----------------------------------------------------------------------------------
total drift: 0.061080 0.038449 0.016554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0035986767 eV
energy without entropy= -846.0154367259 energy(sigma->0) = -846.00754469
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.989 0.507 2.127
4 0.627 0.982 0.503 2.113
5 0.623 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.978 0.497 2.100
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.122
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.522 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.944 0.469 2.032
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.951 0.476 2.048
25 0.629 0.983 0.500 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.518 2.116
28 0.598 0.884 0.425 1.906
29 0.622 0.956 0.474 2.053
30 0.622 0.971 0.495 2.087
31 0.593 0.889 0.438 1.920
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.235 2.983 0.006 4.224
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.993 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.991 0.006 4.232
45 1.237 2.973 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.984 0.006 4.227
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 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.239 2.957 0.006 4.203
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 2.988 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.004 0.005 4.241
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.978 0.007 4.228
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.942 0.005 4.180
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.005 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.007 0.005 4.244
92 1.239 2.976 0.006 4.221
93 1.231 3.007 0.005 4.242
94 1.236 3.001 0.008 4.245
95 1.226 2.996 0.004 4.227
96 1.244 2.984 0.010 4.239
97 1.243 2.963 0.011 4.217
98 1.245 2.955 0.011 4.210
99 1.242 2.962 0.010 4.214
100 1.243 2.956 0.010 4.209
101 1.242 2.965 0.010 4.217
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.155 0.006 0.000 0.162
117 0.134 0.006 0.000 0.141
--------------------------------------------------
tot 108.06 239.29 16.07 363.42
total amount of memory used by VASP MPI-rank0 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. 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): 1075.519
User time (sec): 894.848
System time (sec): 180.671
Elapsed time (sec): 1075.621
Maximum memory used (kb): 942256.
Average memory used (kb): N/A
Minor page faults: 288070
Major page faults: 0
Voluntary context switches: 21824