iterations/neb0_image06_iter21_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 02:25:43
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 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 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.349 0.538- 43 1.64 35 1.66 39 1.66 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 0.597 0.618- 39 1.62 99 1.62 94 1.63 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 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 0.840 0.539- 57 1.62 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 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.58 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 0.813 0.655 0.652- 97 1.65 92 1.66 82 1.68 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 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.220 0.652- 95 1.63 78 1.64 96 1.67 76 1.70
31 0.575 0.518 0.716- 100 1.65 95 1.73 92 1.74 101 1.86 94 2.11
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 0.303 0.188 0.552- 3 1.64 7 1.66
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 0.442 0.597- 10 1.62 7 1.66
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 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
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 0.377 0.688 0.563- 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 0.375 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 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 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 0.926 0.540 0.679- 29 1.67 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 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.70
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.64 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 0.833 0.718 0.586- 28 1.65 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.579 0.656- 24 1.66 31 1.74
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.403 0.614 0.679- 117 1.03 10 1.63 31 2.11
95 0.557 0.349 0.695- 30 1.63 31 1.73
96 0.542 0.270 0.584- 110 0.99 30 1.67
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.165 0.646 0.626- 114 0.97 10 1.62
100 0.692 0.482 0.765- 115 0.96 31 1.65
101 0.470 0.610 0.770- 116 0.96 31 1.86
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.117 0.614 0.659- 99 0.97
115 0.780 0.525 0.768- 100 0.96
116 0.505 0.602 0.809- 101 0.96
117 0.383 0.655 0.718- 94 1.03
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
0.302819740 0.088267350 0.608854380
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343462070 0.349047830 0.537593950
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323459450 0.597002510 0.617845640
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342811770 0.839520650 0.539098980
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813598990 0.121831470 0.616805640
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834791210 0.353255210 0.536129570
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812861690 0.654979880 0.651788020
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838065630 0.856162180 0.544917100
0.964470400 0.387379910 0.650837770
0.542873270 0.219694600 0.651505790
0.575043080 0.518016630 0.716136230
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302954270 0.187678070 0.552406480
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357505230 0.442278090 0.596708250
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195588240 0.406901850 0.513973670
0.263719420 0.072158670 0.356370560
0.150919280 0.072022740 0.637324520
0.010392970 0.146599630 0.336202620
0.896467030 0.230770560 0.658175350
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377102130 0.687715670 0.563425000
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374574930 0.943704700 0.591542000
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183939980 0.865141810 0.519628040
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.925825180 0.539862720 0.678804450
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783558930 0.200210200 0.555953990
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919772070 0.428819470 0.585926730
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702773460 0.436277560 0.514381000
0.755190000 0.099409530 0.359906590
0.667465200 0.097565280 0.651074640
0.504645980 0.187864810 0.338000330
0.393300310 0.148053380 0.662435670
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832960940 0.718105540 0.585709580
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886211850 0.978459840 0.593531810
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690152750 0.907360100 0.519120350
0.772605710 0.623934630 0.359856240
0.661126160 0.578764060 0.656236890
0.516571310 0.683355240 0.334295690
0.402593280 0.614440240 0.678840540
0.557322990 0.349456870 0.694876680
0.541678240 0.270199780 0.583559260
0.830181630 0.779976590 0.698910100
0.121295260 0.365913680 0.672901070
0.165469550 0.646369030 0.625863230
0.692102760 0.481872170 0.764811360
0.469967770 0.610046100 0.770311360
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
0.614801430 0.228430340 0.560292960
0.081365660 0.014999460 0.618971100
0.768145290 0.857818610 0.695022280
0.148288420 0.269048760 0.674506630
0.116543540 0.614104470 0.659466600
0.780137140 0.524770760 0.768497850
0.505089310 0.601798420 0.808501380
0.382599910 0.655472490 0.718300540
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
0.30281974 0.08826735 0.60885438
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34346207 0.34904783 0.53759395
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32345945 0.59700251 0.61784564
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34281177 0.83952065 0.53909898
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81359899 0.12183147 0.61680564
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83479121 0.35325521 0.53612957
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81286169 0.65497988 0.65178802
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83806563 0.85616218 0.54491710
0.96447040 0.38737991 0.65083777
0.54287327 0.21969460 0.65150579
0.57504308 0.51801663 0.71613623
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30295427 0.18767807 0.55240648
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35750523 0.44227809 0.59670825
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19558824 0.40690185 0.51397367
0.26371942 0.07215867 0.35637056
0.15091928 0.07202274 0.63732452
0.01039297 0.14659963 0.33620262
0.89646703 0.23077056 0.65817535
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37710213 0.68771567 0.56342500
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37457493 0.94370470 0.59154200
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18393998 0.86514181 0.51962804
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92582518 0.53986272 0.67880445
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78355893 0.20021020 0.55595399
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91977207 0.42881947 0.58592673
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70277346 0.43627756 0.51438100
0.75519000 0.09940953 0.35990659
0.66746520 0.09756528 0.65107464
0.50464598 0.18786481 0.33800033
0.39330031 0.14805338 0.66243567
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83296094 0.71810554 0.58570958
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88621185 0.97845984 0.59353181
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69015275 0.90736010 0.51912035
0.77260571 0.62393463 0.35985624
0.66112616 0.57876406 0.65623689
0.51657131 0.68335524 0.33429569
0.40259328 0.61444024 0.67884054
0.55732299 0.34945687 0.69487668
0.54167824 0.27019978 0.58355926
0.83018163 0.77997659 0.69891010
0.12129526 0.36591368 0.67290107
0.16546955 0.64636903 0.62586323
0.69210276 0.48187217 0.76481136
0.46996777 0.61004610 0.77031136
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
0.61480143 0.22843034 0.56029296
0.08136566 0.01499946 0.61897110
0.76814529 0.85781861 0.69502228
0.14828842 0.26904876 0.67450663
0.11654354 0.61410447 0.65946660
0.78013714 0.52477076 0.76849785
0.50508931 0.60179842 0.80850138
0.38259991 0.65547249 0.71830054
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95077245 0.86010530 14.26404558
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34680432 3.40123375 12.59457903
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15189239 5.81738350 14.47468994
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34046759 8.18055786 12.62983839
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92796891 1.18716483 14.45032516
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13447268 3.44223181 12.56027200
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.92078442 6.38233354 15.26988116
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16637968 8.34271825 12.76614345
9.39810821 3.77475380 15.24761901
5.28993086 2.14077448 15.26326917
5.60340379 5.04771981 16.77741043
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95208335 1.82879517 12.94160224
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48364536 4.30969924 13.97948993
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90587440 3.96498183 12.04121067
2.56976642 0.70313717 8.34893544
1.47060576 0.70181263 14.93103491
0.10127243 1.42851371 7.87644740
8.73546161 2.24870218 15.41952148
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67460383 6.70132156 13.19974060
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64997798 9.19576058 13.85845668
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79237003 8.43021864 12.17367944
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.02153682 5.26059510 15.90281344
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63524895 1.95091226 13.02471217
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96255338 4.17855414 13.72690393
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84804948 4.25122815 12.05075347
7.35881302 0.96867827 8.43177642
6.50399450 0.95070731 15.25316832
4.91743192 1.83061483 7.91856357
3.83244408 1.44267951 15.51933090
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11663795 6.99745018 13.72181661
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63553185 9.53442579 13.90507331
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72506924 8.84160717 12.16178544
7.52851727 6.07981869 8.43059684
6.44222486 5.63966221 15.37410786
5.03363615 6.65883213 7.83177245
3.92299775 5.98730232 15.90365894
5.43073356 3.40521957 16.27934850
5.27828611 2.63291312 13.67143960
8.08955546 7.60034149 16.37384217
1.18193983 3.56557999 15.76451094
1.61238825 6.29842667 14.66252348
6.74407077 4.69551662 17.91775580
4.57951634 5.94448441 18.04660804
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
5.99082187 2.22589833 13.12636417
0.79285303 0.14615954 14.50105686
7.48505351 8.35885904 16.28275957
1.44496982 2.62169721 15.80212549
1.13563755 5.98403047 15.44977248
7.60190594 5.11353421 18.00412171
4.92175187 5.86411638 18.94131161
3.72817596 6.38713369 16.82811519
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4230442E+04 (-0.2385251E+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 = 45982.71149645
-Hartree energ DENC = -76105.04103634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.48513399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01376969
eigenvalues EBANDS = -1919.78747478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.44180543 eV
energy without entropy = 4230.42803574 energy(sigma->0) = 4230.43721553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4655335E+04 (-0.4557629E+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 = 45982.71149645
-Hartree energ DENC = -76105.04103634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.48513399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02040000
eigenvalues EBANDS = -6575.12918931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.89327880 eV
energy without entropy = -424.91367880 energy(sigma->0) = -424.90007880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5164099E+03 (-0.5140941E+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 = 45982.71149645
-Hartree energ DENC = -76105.04103634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.48513399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01951679
eigenvalues EBANDS = -7091.53823334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.30320604 eV
energy without entropy = -941.32272283 energy(sigma->0) = -941.30971163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241757E+02 (-0.1237079E+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 = 45982.71149645
-Hartree energ DENC = -76105.04103634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.48513399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01953960
eigenvalues EBANDS = -7103.95582857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.72077845 eV
energy without entropy = -953.74031805 energy(sigma->0) = -953.72729165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4099674E+00 (-0.4094136E+00)
number of electron 560.0000335 magnetization
augmentation part 51.8721212 magnetization
Broyden mixing:
rms(total) = 0.80812E+01 rms(broyden)= 0.80756E+01
rms(prec ) = 0.83942E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -76105.04103634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.48513399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01934593
eigenvalues EBANDS = -7104.36560230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.13074586 eV
energy without entropy = -954.15009179 energy(sigma->0) = -954.13719450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078313E+03 (-0.4701874E+02)
number of electron 560.0000289 magnetization
augmentation part 42.2132113 magnetization
Broyden mixing:
rms(total) = 0.37358E+01 rms(broyden)= 0.37335E+01
rms(prec ) = 0.37688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
1.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77419.94382995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.15907811
PAW double counting = 45661.55795299 -45264.81808629
entropy T*S EENTRO = 0.01168975
eigenvalues EBANDS = -5741.69494641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29947435 eV
energy without entropy = -846.31116410 energy(sigma->0) = -846.30337093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4386234E+00 (-0.1453928E+01)
number of electron 560.0000288 magnetization
augmentation part 41.5434979 magnetization
Broyden mixing:
rms(total) = 0.14547E+01 rms(broyden)= 0.14545E+01
rms(prec ) = 0.14833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.2711 1.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77633.81721162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.01383826
PAW double counting = 64909.40196116 -64512.27798217
entropy T*S EENTRO = 0.01160800
eigenvalues EBANDS = -5538.62173207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86085099 eV
energy without entropy = -845.87245899 energy(sigma->0) = -845.86472032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3546800E+00 (-0.9557725E-01)
number of electron 560.0000288 magnetization
augmentation part 41.7523787 magnetization
Broyden mixing:
rms(total) = 0.60181E+00 rms(broyden)= 0.60179E+00
rms(prec ) = 0.61991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
1.0814 1.0814 2.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77739.48534900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.90001490
PAW double counting = 74618.09040276 -74221.01782998
entropy T*S EENTRO = 0.01181969
eigenvalues EBANDS = -5436.43389678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.50617097 eV
energy without entropy = -845.51799066 energy(sigma->0) = -845.51011087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7270898E-01 (-0.4300042E-01)
number of electron 560.0000288 magnetization
augmentation part 41.6800320 magnetization
Broyden mixing:
rms(total) = 0.86782E-01 rms(broyden)= 0.86738E-01
rms(prec ) = 0.10011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
2.5134 1.0329 1.0329 1.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77876.20968654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.79679305
PAW double counting = 82440.65289180 -82044.12885984
entropy T*S EENTRO = 0.01218843
eigenvalues EBANDS = -5304.98545634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.43346199 eV
energy without entropy = -845.44565042 energy(sigma->0) = -845.43752480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6006531E-02 (-0.7223431E-02)
number of electron 560.0000288 magnetization
augmentation part 41.6376806 magnetization
Broyden mixing:
rms(total) = 0.57763E-01 rms(broyden)= 0.57731E-01
rms(prec ) = 0.69016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
2.5596 1.6604 1.0183 1.0183 0.7236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77904.34479992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35408972
PAW double counting = 82012.56596883 -81616.00820449
entropy T*S EENTRO = 0.01225070
eigenvalues EBANDS = -5277.43542774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42745546 eV
energy without entropy = -845.43970616 energy(sigma->0) = -845.43153902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7041405E-02 (-0.7964149E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6506751 magnetization
Broyden mixing:
rms(total) = 0.31697E-01 rms(broyden)= 0.31693E-01
rms(prec ) = 0.43964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.5041 2.2035 1.0305 1.0305 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77920.64692448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50659663
PAW double counting = 81806.75436886 -81410.10639603
entropy T*S EENTRO = 0.01268272
eigenvalues EBANDS = -5261.36940920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42041405 eV
energy without entropy = -845.43309677 energy(sigma->0) = -845.42464162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6554762E-02 (-0.7081543E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6502986 magnetization
Broyden mixing:
rms(total) = 0.12960E-01 rms(broyden)= 0.12944E-01
rms(prec ) = 0.25196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.9359 2.5015 1.1574 1.1574 0.9392 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77942.77648035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66019398
PAW double counting = 81503.39015882 -81106.67826325
entropy T*S EENTRO = 0.01428812
eigenvalues EBANDS = -5239.45242405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41385929 eV
energy without entropy = -845.42814741 energy(sigma->0) = -845.41862200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1699922E-02 (-0.5824440E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6563049 magnetization
Broyden mixing:
rms(total) = 0.16601E-01 rms(broyden)= 0.16566E-01
rms(prec ) = 0.22566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
2.9609 2.5099 1.1666 1.1666 0.9567 0.9351 0.9351 0.6371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77963.06642457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75950466
PAW double counting = 81399.90149107 -81003.13434713
entropy T*S EENTRO = 0.01821551
eigenvalues EBANDS = -5219.31926636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41215937 eV
energy without entropy = -845.43037488 energy(sigma->0) = -845.41823120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4065006E-03 (-0.4962997E-03)
number of electron 560.0000289 magnetization
augmentation part 41.6559134 magnetization
Broyden mixing:
rms(total) = 0.20677E-01 rms(broyden)= 0.20599E-01
rms(prec ) = 0.26674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
2.9858 2.5318 1.1250 1.1250 1.2272 1.0705 1.0705 0.8586 0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77970.23027255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77620601
PAW double counting = 81433.32486583 -81036.56040790
entropy T*S EENTRO = 0.02381945
eigenvalues EBANDS = -5212.17544416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41256587 eV
energy without entropy = -845.43638532 energy(sigma->0) = -845.42050568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.1502474E-02 (-0.2068326E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6565018 magnetization
Broyden mixing:
rms(total) = 0.19162E-01 rms(broyden)= 0.19140E-01
rms(prec ) = 0.23444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
3.1191 2.5357 0.9633 1.2885 1.0991 1.0991 1.0963 0.8712 0.8712 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77970.63604618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77306812
PAW double counting = 81434.08042348 -81037.31903127
entropy T*S EENTRO = 0.01933492
eigenvalues EBANDS = -5211.76048487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41406834 eV
energy without entropy = -845.43340327 energy(sigma->0) = -845.42051332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7903114E-03 (-0.1247211E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6548743 magnetization
Broyden mixing:
rms(total) = 0.16597E-01 rms(broyden)= 0.16578E-01
rms(prec ) = 0.20255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
3.2468 2.5255 1.1710 1.6498 1.0372 1.0372 1.0009 1.0009 0.8403 0.7885
0.7885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77972.41536765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79191897
PAW double counting = 81437.83514887 -81041.07456011
entropy T*S EENTRO = 0.01693263
eigenvalues EBANDS = -5209.99759880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41485865 eV
energy without entropy = -845.43179129 energy(sigma->0) = -845.42050286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) :-0.2999484E-02 (-0.1629261E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6541276 magnetization
Broyden mixing:
rms(total) = 0.10225E-01 rms(broyden)= 0.10196E-01
rms(prec ) = 0.13165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
4.0532 1.3642 2.6333 2.4308 1.0129 1.0129 1.1134 1.1134 1.0171 1.0171
0.8944 0.7230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77977.58005576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80993585
PAW double counting = 81500.25132041 -81103.49422454
entropy T*S EENTRO = 0.01408930
eigenvalues EBANDS = -5204.84759085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41785814 eV
energy without entropy = -845.43194744 energy(sigma->0) = -845.42255457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) :-0.5830815E-02 (-0.4216831E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6508744 magnetization
Broyden mixing:
rms(total) = 0.15915E-01 rms(broyden)= 0.15904E-01
rms(prec ) = 0.17966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
4.0825 1.4106 2.6032 2.4371 1.0330 1.0330 1.1068 1.1068 1.0317 1.0317
0.8784 0.7882 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77983.64452960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83407826
PAW double counting = 81564.06150822 -81167.31381405
entropy T*S EENTRO = 0.01199341
eigenvalues EBANDS = -5198.80159263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42368895 eV
energy without entropy = -845.43568236 energy(sigma->0) = -845.42768675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1926653E-02 (-0.3259055E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6510900 magnetization
Broyden mixing:
rms(total) = 0.23614E-01 rms(broyden)= 0.23611E-01
rms(prec ) = 0.26086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
4.0724 1.4181 2.6041 2.4298 1.0330 1.0330 1.1105 1.1105 1.0299 1.0299
0.8802 0.7895 0.1929 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77982.68011003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83258529
PAW double counting = 81559.62438874 -81162.87726324
entropy T*S EENTRO = 0.01173777
eigenvalues EBANDS = -5199.76562158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42561561 eV
energy without entropy = -845.43735337 energy(sigma->0) = -845.42952819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1526574E-03 (-0.5416525E-04)
number of electron 560.0000288 magnetization
augmentation part 41.6512390 magnetization
Broyden mixing:
rms(total) = 0.24454E-01 rms(broyden)= 0.24454E-01
rms(prec ) = 0.26768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
4.0828 1.3516 2.6080 2.3960 1.0189 1.0189 1.0699 1.0699 1.0782 1.0782
0.9042 0.9042 0.5540 0.4216 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77983.12512326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83281898
PAW double counting = 81561.34101781 -81164.59357432
entropy T*S EENTRO = 0.01177459
eigenvalues EBANDS = -5199.32104419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42546295 eV
energy without entropy = -845.43723754 energy(sigma->0) = -845.42938781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3537829E-03 (-0.9597135E-05)
number of electron 560.0000288 magnetization
augmentation part 41.6512436 magnetization
Broyden mixing:
rms(total) = 0.22893E-01 rms(broyden)= 0.22893E-01
rms(prec ) = 0.25013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
5.3594 1.5477 1.5477 2.7028 2.4732 1.0022 1.0022 1.1726 1.1726 1.0750
1.0750 0.8508 0.9001 0.9001 0.4895 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77983.91347359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83376667
PAW double counting = 81558.25221852 -81161.50427215
entropy T*S EENTRO = 0.01186938
eigenvalues EBANDS = -5198.53388545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42510917 eV
energy without entropy = -845.43697855 energy(sigma->0) = -845.42906563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4947
total energy-change (2. order) : 0.2958904E-02 (-0.7568881E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6520499 magnetization
Broyden mixing:
rms(total) = 0.23187E-01 rms(broyden)= 0.23123E-01
rms(prec ) = 0.25567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4373
5.4224 1.6885 1.6885 2.7400 2.4929 1.0003 1.0003 1.1156 1.1156 1.0709
1.0709 0.8083 0.8083 0.7838 0.7838 0.4222 0.4222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77992.34663859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84090770
PAW double counting = 81552.08308300 -81155.32980238
entropy T*S EENTRO = 0.01997464
eigenvalues EBANDS = -5190.11834208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42215026 eV
energy without entropy = -845.44212490 energy(sigma->0) = -845.42880847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5217373E-03 (-0.5698714E-03)
number of electron 560.0000289 magnetization
augmentation part 41.6513078 magnetization
Broyden mixing:
rms(total) = 0.23280E-01 rms(broyden)= 0.23250E-01
rms(prec ) = 0.26387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
5.5203 1.7501 1.7501 2.7479 2.4957 0.9836 0.9836 1.1043 1.1043 1.0428
1.0428 0.8991 0.8991 0.7636 0.7636 0.3686 0.3686 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77993.32308868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84257546
PAW double counting = 81554.16380418 -81157.41105857
entropy T*S EENTRO = 0.02286852
eigenvalues EBANDS = -5189.14539687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42162852 eV
energy without entropy = -845.44449704 energy(sigma->0) = -845.42925136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.6841041E-03 (-0.2736311E-04)
number of electron 560.0000289 magnetization
augmentation part 41.6516979 magnetization
Broyden mixing:
rms(total) = 0.26588E-01 rms(broyden)= 0.26578E-01
rms(prec ) = 0.30257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
5.5143 1.7327 1.7327 2.7452 2.4979 0.9853 0.9853 1.1021 1.1021 1.0418
1.0418 0.8978 0.8978 0.7693 0.7693 0.4030 0.4030 0.1138 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77993.98483929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84118114
PAW double counting = 81552.94293946 -81156.19018438
entropy T*S EENTRO = 0.02451083
eigenvalues EBANDS = -5188.48321962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42094442 eV
energy without entropy = -845.44545525 energy(sigma->0) = -845.42911470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2211655E-04 (-0.8498917E-05)
number of electron 560.0000289 magnetization
augmentation part 41.6515964 magnetization
Broyden mixing:
rms(total) = 0.25103E-01 rms(broyden)= 0.25103E-01
rms(prec ) = 0.28675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
5.5134 2.7450 2.4986 1.7416 1.7416 0.9850 0.9850 1.1013 1.1013 1.0411
1.0411 0.8972 0.8972 0.7695 0.7695 0.4129 0.4129 0.3047 0.1929 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77993.82092500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84134246
PAW double counting = 81553.81577558 -81157.06276270
entropy T*S EENTRO = 0.02414848
eigenvalues EBANDS = -5188.64721280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42096654 eV
energy without entropy = -845.44511502 energy(sigma->0) = -845.42901603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.3441136E-03 (-0.7344150E-06)
number of electron 560.0000289 magnetization
augmentation part 41.6515330 magnetization
Broyden mixing:
rms(total) = 0.23297E-01 rms(broyden)= 0.23296E-01
rms(prec ) = 0.26602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
5.9519 2.7758 2.5105 1.5826 1.4409 1.4409 1.4448 0.8725 0.8725 0.9775
0.9775 1.0727 1.0727 1.0131 0.9098 0.9098 0.7470 0.7470 0.7187 0.3468
0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77993.59604301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84103022
PAW double counting = 81553.96237110 -81157.20913423
entropy T*S EENTRO = 0.02337164
eigenvalues EBANDS = -5188.87157381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42131065 eV
energy without entropy = -845.44468229 energy(sigma->0) = -845.42910120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4857
total energy-change (2. order) :-0.4054844E-02 (-0.4195781E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6505621 magnetization
Broyden mixing:
rms(total) = 0.12312E-01 rms(broyden)= 0.12030E-01
rms(prec ) = 0.13049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
6.1489 2.8224 1.6564 2.5009 1.4347 1.4347 1.6247 0.7880 0.7880 0.8527
0.8527 1.0316 1.0316 1.1639 1.1639 1.1083 0.8917 0.8917 0.6715 0.6715
0.3472 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77989.24790610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83367528
PAW double counting = 81563.74868760 -81166.99231000
entropy T*S EENTRO = 0.01282465
eigenvalues EBANDS = -5193.20900437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42536549 eV
energy without entropy = -845.43819015 energy(sigma->0) = -845.42964038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) :-0.3307108E-02 (-0.5853598E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6509621 magnetization
Broyden mixing:
rms(total) = 0.19381E-01 rms(broyden)= 0.19368E-01
rms(prec ) = 0.21656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
6.3282 2.8763 1.6839 2.5245 1.4088 1.4088 1.8416 1.6039 0.8059 0.8059
1.0812 1.0812 0.9808 0.9808 0.9013 0.9013 0.8283 0.6794 0.6794 0.6926
0.4720 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77985.90588711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82890909
PAW double counting = 81569.92537605 -81173.16439030
entropy T*S EENTRO = 0.01174756
eigenvalues EBANDS = -5196.55309533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42867260 eV
energy without entropy = -845.44042016 energy(sigma->0) = -845.43258845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) :-0.2454596E-02 (-0.2973393E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6514128 magnetization
Broyden mixing:
rms(total) = 0.26301E-01 rms(broyden)= 0.26299E-01
rms(prec ) = 0.29511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
6.3146 2.8898 1.6906 2.5154 1.4050 1.4050 1.7073 1.7073 0.8058 0.8058
1.0819 1.0819 0.9631 0.9631 0.9432 0.9432 0.8315 0.6807 0.6317 0.6317
0.3464 0.3464 0.3470 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77983.54223321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82781786
PAW double counting = 81573.31909093 -81176.55681369
entropy T*S EENTRO = 0.01162920
eigenvalues EBANDS = -5198.91928574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.43112720 eV
energy without entropy = -845.44275640 energy(sigma->0) = -845.43500360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2392143E-03 (-0.1090143E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6512866 magnetization
Broyden mixing:
rms(total) = 0.29509E-01 rms(broyden)= 0.29509E-01
rms(prec ) = 0.32581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
6.3167 2.8925 1.6912 2.5037 1.4072 1.4072 1.8178 1.5715 0.7985 0.7985
1.0821 1.0821 0.9578 0.9578 0.9492 0.9492 0.8290 0.6308 0.6308 0.6591
0.0957 0.3714 0.3219 0.3219 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77983.42624871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82792221
PAW double counting = 81573.46244494 -81176.70023251
entropy T*S EENTRO = 0.01162685
eigenvalues EBANDS = -5199.03554664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.43136641 eV
energy without entropy = -845.44299327 energy(sigma->0) = -845.43524203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) : 0.1499162E-04 (-0.1067562E-05)
number of electron 560.0000288 magnetization
augmentation part 41.6513086 magnetization
Broyden mixing:
rms(total) = 0.29496E-01 rms(broyden)= 0.29496E-01
rms(prec ) = 0.32572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
6.3413 2.8907 1.6927 2.5096 1.4102 1.4102 1.8712 1.5361 1.0800 1.0800
0.9472 0.9472 0.9511 0.9511 0.7807 0.7807 0.8239 0.6796 0.6041 0.6041
0.3935 0.3935 0.3476 0.3476 0.2102 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77983.44415418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82790876
PAW double counting = 81573.15552627 -81176.39321348
entropy T*S EENTRO = 0.01162724
eigenvalues EBANDS = -5199.01771347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.43135142 eV
energy without entropy = -845.44297866 energy(sigma->0) = -845.43522717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.3041067E-05 (-0.1972544E-06)
number of electron 560.0000288 magnetization
augmentation part 41.6513086 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.71149645
-Hartree energ DENC = -77983.43622234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82808293
PAW double counting = 81573.47494333 -81176.71222756
entropy T*S EENTRO = 0.01162745
eigenvalues EBANDS = -5199.02621963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.43134838 eV
energy without entropy = -845.44297583 energy(sigma->0) = -845.43522420
--------------------------------------------------------------------------------------------------------
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 -90.1855 2 -90.2303 3 -90.0110 4 -89.9987 5 -89.9480
6 -90.2106 7 -90.3215 8 -90.0902 9 -90.1802 10 -90.0115
11 -89.9770 12 -90.2608 13 -90.2000 14 -90.0970 15 -90.3165
16 -90.2103 17 -90.8928 18 -90.0125 19 -90.1928 20 -90.1808
21 -90.2239 22 -90.1130 23 -90.1127 24 -90.3992 25 -89.9959
26 -90.3822 27 -90.1786 28 -90.9711 29 -90.5410 30 -90.3394
31 -90.6884 32 -75.5115 33 -76.1579 34 -76.1134 35 -75.8953
36 -76.5264 37 -75.9858 38 -76.1095 39 -75.6454 40 -76.0799
41 -76.0521 42 -76.0877 43 -75.6072 44 -76.0985 45 -76.1395
46 -76.1057 47 -76.4602 48 -75.5378 49 -75.8936 50 -76.0703
51 -75.9377 52 -76.5082 53 -76.0875 54 -76.1223 55 -76.0312
56 -76.0714 57 -76.1430 58 -76.0709 59 -76.1695 60 -76.0389
61 -76.0057 62 -76.2262 63 -75.5413 64 -76.3315 65 -76.0971
66 -76.6674 67 -76.5734 68 -76.2646 69 -76.0779 70 -76.3324
71 -76.0892 72 -76.1633 73 -76.0722 74 -76.3286 75 -76.1641
76 -76.3962 77 -76.1904 78 -75.9966 79 -75.5670 80 -75.9508
81 -76.0619 82 -76.2214 83 -76.5694 84 -76.0797 85 -76.1180
86 -76.6824 87 -76.0708 88 -76.3251 89 -76.0585 90 -76.2402
91 -76.0828 92 -75.5810 93 -76.1001 94 -76.8955 95 -75.6425
96 -76.1276 97 -75.9751 98 -76.1193 99 -75.8412 100 -75.1646
101 -75.8359 102 -39.0025 103 -40.7532 104 -39.0421 105 -40.7270
106 -39.0144 107 -40.7899 108 -39.0484 109 -40.7887 110 -40.0846
111 -40.1464 112 -40.2362 113 -39.9825 114 -39.9629 115 -39.7921
116 -40.0988 117 -39.9044
E-fermi : -1.6688 XC(G=0): -6.1541 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1237 2.00000
2 -21.7567 2.00000
3 -21.6363 2.00000
4 -21.5615 2.00000
5 -21.4688 2.00000
6 -21.4331 2.00000
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168 -5.0230 2.00000
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194 -4.4266 2.00000
195 -4.3975 2.00000
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198 -4.3480 2.00000
199 -4.2848 2.00000
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201 -4.2357 2.00000
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204 -4.1954 2.00000
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206 -4.1861 2.00000
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208 -4.1279 2.00000
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215 -3.9075 2.00000
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219 -3.8558 2.00000
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224 -3.6984 2.00000
225 -3.6625 2.00000
226 -3.6555 2.00000
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230 -3.5941 2.00000
231 -3.5663 2.00000
232 -3.5163 2.00000
233 -3.5030 2.00000
234 -3.4969 2.00000
235 -3.4672 2.00000
236 -3.4650 2.00000
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238 -3.4323 2.00000
239 -3.3994 2.00000
240 -3.3717 2.00000
241 -3.3655 2.00000
242 -3.3363 2.00000
243 -3.2981 2.00000
244 -3.2565 2.00000
245 -3.2386 2.00000
246 -3.2243 2.00000
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soft charge-density along one line, spin component 1
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------------------------ 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 57481.23955 57434.00048-68932.71710 -48.50853 346.53264 -103.94741
Hartree 67581.61641 67251.94114-56829.77766 8.54312 346.90353 -42.50553
E(xc) -2609.65348 -2607.99130 -2609.06310 0.74151 -0.09124 -0.26356
Local ************************117877.12897 59.74247 -701.62419 111.90082
n-local -804.47034 -798.28464 -782.52849 -11.05877 -1.73149 -2.18049
augment 336.79098 331.91795 328.83800 0.10569 0.59578 2.58010
Kinetic 10547.23281 10468.10437 10416.63794 -0.35515 7.15330 38.11529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3424993 -32.8227980 -47.8842586 9.2103450 -2.2616666 3.6992174
in kB -15.3717566 -23.6403457 -34.4882367 6.6336740 -1.6289464 2.6643304
external PRESSURE = -24.5001130 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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.929E+02 -.800E+02 0.403E+02 0.102E-11 0.263E-12 0.108E-11 0.924E+02 0.802E+02 -.437E+02 0.565E+00 -.167E+00 0.347E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.000159 0.083557 0.173244
3.60745 1.20693 7.19747 -0.067583 -0.053156 0.031025
2.95077 0.86011 14.26405 0.162785 0.070013 0.074508
0.94443 3.87244 3.50819 -0.010658 -0.034977 0.072832
0.87618 3.72096 10.83849 0.019146 0.438873 -0.300774
3.39064 3.61268 5.35788 -0.004619 0.014263 0.019032
3.34680 3.40123 12.59458 0.097912 0.205649 0.310880
1.22142 6.14950 8.95038 -0.096917 -0.188034 0.290362
3.66488 6.08197 7.18600 -0.013670 0.006306 0.138580
3.15189 5.81738 14.47469 -0.367443 -0.348911 -1.168793
1.07195 8.73013 3.43572 0.004435 -0.001285 0.068419
0.82611 8.53496 10.86184 0.297362 -0.155659 0.054279
3.47007 8.49364 5.35472 -0.005289 -0.038529 0.015080
3.34047 8.18056 12.62984 -0.012729 -0.042417 -0.003594
6.05402 1.68671 9.06180 0.020833 -0.035484 -0.099378
8.43817 0.96283 7.22206 0.072380 -0.015198 -0.001568
7.92797 1.18716 14.45033 -0.220638 0.021875 0.095139
5.77992 3.59475 3.48153 0.052054 -0.015714 0.086817
5.81259 4.13731 10.80144 -0.276943 0.808274 -0.149698
8.21829 3.38571 5.37797 0.023741 0.037155 0.016221
8.13447 3.44223 12.56027 0.063233 0.023468 0.039049
6.12592 6.61369 9.02469 -0.058508 -0.055071 0.214025
8.50051 5.89070 7.14882 0.054091 0.034173 0.119514
7.92078 6.38233 15.26988 -0.545717 -0.048034 0.183922
5.85112 8.47203 3.45956 0.038134 0.001779 0.100111
5.71534 9.01134 10.85393 0.383506 -0.651975 0.647938
8.31669 8.28469 5.30648 -0.000748 0.007325 -0.008988
8.16638 8.34272 12.76614 -0.029353 -0.095101 0.106293
9.39811 3.77475 15.24762 0.002710 0.074345 0.019820
5.28993 2.14077 15.26327 -0.100423 0.627067 0.210498
5.60340 5.04772 16.77741 0.252197 -0.433033 -0.452592
0.66226 0.16681 2.42295 -0.011215 -0.009801 -0.019023
0.75887 0.29854 10.27441 -0.108337 0.024218 -0.109430
2.90234 2.36454 6.28998 0.001271 0.033175 -0.014593
2.95208 1.82880 12.94160 -0.044151 0.120195 0.056469
1.46938 2.63659 2.52250 0.010459 0.027337 -0.024525
1.48663 2.71351 9.72389 -0.030023 -0.158917 -0.115277
4.03951 4.78911 6.27773 0.018106 -0.097022 -0.055484
3.48365 4.30970 13.97949 -0.040004 -0.303876 -0.273227
4.49760 3.02877 4.31449 0.047619 -0.019267 -0.038541
4.33448 3.67200 11.26242 -0.521653 -0.635505 1.395019
2.13493 4.26225 4.55615 -0.059441 0.022747 -0.028379
1.90587 3.96498 12.04121 0.019795 -0.008834 -0.008101
2.56977 0.70314 8.34894 0.043784 -0.002320 -0.065400
1.47061 0.70181 14.93103 0.008976 -0.005847 -0.031227
0.10127 1.42851 7.87645 -0.052151 0.021760 -0.072859
8.73546 2.24870 15.41952 -0.004127 -0.027173 0.024328
0.45962 5.08884 2.57202 -0.007588 0.000989 -0.012870
0.65559 5.15467 10.10537 -0.232581 0.153817 -0.450053
2.96912 7.25033 6.28584 -0.016273 0.071224 -0.055978
3.67460 6.70132 13.19974 0.067049 0.273963 0.006452
1.58035 7.44972 2.50044 0.007962 -0.017632 -0.020405
1.36834 7.60243 9.65692 -0.026687 0.088557 -0.014561
4.07443 9.68731 6.28742 0.018628 -0.054562 -0.028267
3.64998 9.19576 13.85846 -0.059915 0.045487 0.006785
4.60886 7.90561 4.34981 0.036135 0.003761 -0.022868
4.25067 8.49844 11.33230 0.282918 0.051987 -0.271499
2.24022 9.12930 4.50392 -0.044415 0.024277 -0.023750
1.79237 8.43022 12.17368 -0.000695 -0.041846 -0.026964
2.66471 5.64461 8.39878 0.065839 0.023509 -0.106939
0.24468 6.27738 7.66230 -0.027611 0.056088 -0.108624
9.02154 5.26060 15.90281 -0.339249 0.051566 -0.072582
5.40179 9.64412 2.45033 0.004171 -0.011739 -0.028692
5.57307 0.80063 10.34514 0.082476 -0.037773 0.187925
7.93010 1.91788 6.01076 -0.028041 0.047999 -0.009703
7.63525 1.95091 13.02471 0.010153 0.047214 -0.013787
6.30340 2.32626 2.53849 -0.014433 0.012186 -0.021406
6.38445 3.18246 9.61212 0.072928 -0.088840 0.120825
8.53081 4.35370 6.64493 -0.009823 -0.109103 -0.083336
8.96255 4.17855 13.72690 -0.034012 -0.005532 -0.003991
9.46665 3.22759 4.35691 0.077144 -0.023962 -0.049009
9.18737 3.20005 11.41404 1.189485 -0.297257 -1.825712
6.94432 3.96806 4.55966 -0.068037 0.017146 -0.035576
6.84805 4.25123 12.05075 0.026820 0.017277 0.024822
7.35881 0.96868 8.43178 -0.062332 0.019443 0.023924
6.50399 0.95071 15.25317 -0.234243 0.503155 0.100213
4.91743 1.83061 7.91856 0.039362 0.006046 0.026329
3.83244 1.44268 15.51933 0.233533 0.120082 -0.007741
5.36508 4.78358 2.47861 -0.009956 0.011674 -0.051645
5.69316 5.66081 10.26478 -0.182063 0.087900 -0.385077
8.01512 6.79763 5.89224 -0.030579 0.060451 -0.044145
8.11664 6.99745 13.72182 -0.117797 -0.122108 0.214645
6.34351 7.18914 2.52059 0.008749 0.003218 -0.024547
6.28342 8.11344 9.62901 -0.011391 0.086029 -0.123213
8.63301 9.22321 6.59846 0.008308 -0.050625 -0.032399
8.63553 9.53443 13.90507 -0.008501 0.003175 -0.009491
9.56397 8.15141 4.28599 0.085228 -0.022522 -0.035584
9.09184 8.09275 11.38789 -0.685363 0.332061 1.658164
7.04670 8.88143 4.49138 -0.083680 0.044669 -0.052858
6.72507 8.84161 12.16179 0.009142 0.013464 0.019006
7.52852 6.07982 8.43060 0.005940 -0.016135 -0.063581
6.44222 5.63966 15.37411 -0.057429 0.549631 1.045108
5.03364 6.65883 7.83177 -0.028624 0.014705 -0.100066
3.92300 5.98730 15.90366 0.967751 -0.336719 0.764088
5.43073 3.40522 16.27935 -0.631993 0.473062 0.085408
5.27829 2.63291 13.67144 -0.037164 -0.032078 0.152857
8.08956 7.60034 16.37384 -0.063564 -0.102993 -0.107846
1.18194 3.56558 15.76451 -0.031612 0.001048 -0.006196
1.61239 6.29843 14.66252 -0.083938 0.151959 0.114233
6.74407 4.69552 17.91776 0.054916 -0.247695 0.528935
4.57952 5.94448 18.04661 0.530444 -0.953013 -2.021631
0.96997 1.11061 2.51920 0.002467 -0.015408 -0.004491
1.91101 2.92067 1.70578 0.007121 -0.015439 0.008259
0.89969 5.98315 2.57297 0.007833 0.004676 0.001574
2.01151 7.69841 1.66639 -0.000926 -0.009620 0.024825
5.73694 0.83651 2.53741 0.005542 -0.010799 -0.019511
6.67964 2.59178 1.68331 0.004389 -0.010790 0.010349
5.73957 5.70577 2.54378 0.015185 0.015233 0.001356
6.73312 7.44186 1.66745 0.009960 -0.015763 0.019268
5.99082 2.22590 13.12636 -0.114339 -0.004531 0.090498
0.79285 0.14616 14.50106 -0.080141 -0.035912 -0.020996
7.48505 8.35886 16.28276 0.061498 -0.058343 0.000567
1.44497 2.62170 15.80213 0.001681 0.032981 -0.016544
1.13564 5.98403 15.44977 -0.197658 -0.002316 0.117877
7.60191 5.11353 18.00412 0.462986 0.387184 -0.155264
4.92175 5.86412 18.94131 0.412741 -0.124720 0.384174
3.72818 6.38713 16.82812 -0.226175 -0.255527 -0.691023
-----------------------------------------------------------------------------------
total drift: 0.033786 -0.010770 0.058282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.4313483796 eV
energy without entropy= -845.4429758287 energy(sigma->0) = -845.43522420
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.502 2.120
4 0.627 0.983 0.503 2.113
5 0.622 0.993 0.527 2.142
6 0.619 0.975 0.509 2.103
7 0.600 0.907 0.455 1.961
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.986 0.506 2.119
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.625 0.991 0.520 2.136
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.615 0.913 0.437 1.965
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.980 0.518 2.116
28 0.600 0.895 0.435 1.930
29 0.623 0.954 0.472 2.049
30 0.617 0.940 0.464 2.021
31 0.585 0.806 0.363 1.753
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 1.237 2.981 0.006 4.224
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.234 2.989 0.006 4.229
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.214
42 1.234 2.991 0.005 4.231
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.002 0.005 4.239
50 1.235 2.988 0.006 4.228
51 1.238 2.988 0.006 4.231
52 1.238 2.971 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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.943 0.006 4.191
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 3.000 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.242 2.938 0.006 4.187
77 1.231 3.005 0.005 4.241
78 1.243 2.968 0.007 4.218
79 1.239 2.973 0.009 4.220
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.234 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.243 2.926 0.006 4.175
93 1.231 3.007 0.005 4.243
94 1.231 2.987 0.007 4.225
95 1.226 2.959 0.004 4.189
96 1.245 2.977 0.010 4.232
97 1.244 2.946 0.011 4.201
98 1.245 2.956 0.011 4.212
99 1.245 2.965 0.011 4.221
100 1.238 2.964 0.010 4.212
101 1.245 2.910 0.009 4.165
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 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.156 0.006 0.000 0.163
116 0.157 0.006 0.000 0.164
117 0.128 0.005 0.000 0.133
--------------------------------------------------
tot 108.05 238.95 15.92 362.92
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1095.782
User time (sec): 876.267
System time (sec): 219.515
Elapsed time (sec): 1096.608
Maximum memory used (kb): 946552.
Average memory used (kb): N/A
Minor page faults: 355441
Major page faults: 0
Voluntary context switches: 25928