iterations/neb0_image06_iter36_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 07:34:56
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 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 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 0.616- 39 1.62 99 1.63 51 1.64 94 1.65
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 0.809 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 0.855 0.546- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.541 0.227 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.577 0.515 0.716- 95 1.66 92 1.67 100 1.67 101 1.71 94 2.05
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 0.151 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 0.379 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 0.920 0.539 0.678- 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 0.664 0.107 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 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.830 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 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.67
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.659 0.588 0.661- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.604 0.676- 117 1.02 10 1.65 31 2.05
95 0.545 0.356 0.695- 30 1.60 31 1.66
96 0.541 0.272 0.584- 110 0.98 30 1.66
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 1.63
100 0.692 0.484 0.767- 115 0.97 31 1.67
101 0.475 0.597 0.765- 116 0.98 31 1.71
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 0.604 0.805- 101 0.98
117 0.387 0.644 0.715- 94 1.02
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
0.304229590 0.089551300 0.609431110
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343783660 0.348091450 0.536981330
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323509800 0.594271700 0.616413680
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342622670 0.841304650 0.538952800
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810828570 0.122862860 0.617313240
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835237450 0.353341510 0.536202180
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.809418400 0.655874430 0.652767710
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837608380 0.854509720 0.545577290
0.963503830 0.387865240 0.651065350
0.540710550 0.227394680 0.652152770
0.577486840 0.515125440 0.715958740
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302257340 0.188810240 0.552998580
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357352760 0.439343450 0.595977470
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195909210 0.407423660 0.513900510
0.263719420 0.072158670 0.356370560
0.151487690 0.071603020 0.637035570
0.010392970 0.146599630 0.336202620
0.896302920 0.230866180 0.658361330
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378763770 0.689866630 0.563581550
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374017180 0.944616430 0.591602330
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183723120 0.864025800 0.519458480
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919620160 0.538736740 0.678500000
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783405930 0.200632870 0.556112100
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919811010 0.429050000 0.585982860
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703096330 0.436684700 0.514478800
0.755190000 0.099409530 0.359906590
0.664489520 0.107156510 0.652224890
0.504645980 0.187864810 0.338000330
0.395077170 0.149956570 0.662600430
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830287880 0.716733340 0.586727000
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.884585760 0.979013680 0.593879380
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690344860 0.907196390 0.519275920
0.772605710 0.623934630 0.359856240
0.659428570 0.588252970 0.661357110
0.516571310 0.683355240 0.334295690
0.411773100 0.603604310 0.676405700
0.545025780 0.355976040 0.694719040
0.540769300 0.271706990 0.583949880
0.829865110 0.779677790 0.698853430
0.120752660 0.366686140 0.672907670
0.166891110 0.647716330 0.627520820
0.692274660 0.483762090 0.767348340
0.474878420 0.597490990 0.764534510
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
0.613025370 0.227985560 0.560978290
0.080944340 0.014934880 0.618991250
0.768742380 0.857567610 0.695126430
0.148227730 0.269711140 0.674404090
0.114483940 0.614301620 0.660126190
0.779729040 0.530556150 0.766222500
0.505034110 0.604341500 0.804502520
0.386809600 0.643628120 0.715282770
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
0.30422959 0.08955130 0.60943111
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34378366 0.34809145 0.53698133
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32350980 0.59427170 0.61641368
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34262267 0.84130465 0.53895280
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81082857 0.12286286 0.61731324
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83523745 0.35334151 0.53620218
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80941840 0.65587443 0.65276771
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83760838 0.85450972 0.54557729
0.96350383 0.38786524 0.65106535
0.54071055 0.22739468 0.65215277
0.57748684 0.51512544 0.71595874
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30225734 0.18881024 0.55299858
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35735276 0.43934345 0.59597747
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19590921 0.40742366 0.51390051
0.26371942 0.07215867 0.35637056
0.15148769 0.07160302 0.63703557
0.01039297 0.14659963 0.33620262
0.89630292 0.23086618 0.65836133
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37876377 0.68986663 0.56358155
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37401718 0.94461643 0.59160233
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18372312 0.86402580 0.51945848
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91962016 0.53873674 0.67850000
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78340593 0.20063287 0.55611210
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91981101 0.42905000 0.58598286
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70309633 0.43668470 0.51447880
0.75519000 0.09940953 0.35990659
0.66448952 0.10715651 0.65222489
0.50464598 0.18786481 0.33800033
0.39507717 0.14995657 0.66260043
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83028788 0.71673334 0.58672700
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88458576 0.97901368 0.59387938
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69034486 0.90719639 0.51927592
0.77260571 0.62393463 0.35985624
0.65942857 0.58825297 0.66135711
0.51657131 0.68335524 0.33429569
0.41177310 0.60360431 0.67640570
0.54502578 0.35597604 0.69471904
0.54076930 0.27170699 0.58394988
0.82986511 0.77967779 0.69885343
0.12075266 0.36668614 0.67290767
0.16689111 0.64771633 0.62752082
0.69227466 0.48376209 0.76734834
0.47487842 0.59749099 0.76453451
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
0.61302537 0.22798556 0.56097829
0.08094434 0.01493488 0.61899125
0.76874238 0.85756761 0.69512643
0.14822773 0.26971114 0.67440409
0.11448394 0.61430162 0.66012619
0.77972904 0.53055615 0.76622250
0.50503411 0.60434150 0.80450252
0.38680960 0.64362812 0.71528277
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96451048 0.87261652 14.27755703
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34993799 3.39191448 12.58022677
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15238301 5.79077361 14.44114244
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33862494 8.19794173 12.62641373
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.90097305 1.19721502 14.46221705
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13882099 3.44307274 12.56197309
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.88723190 6.39105033 15.29283302
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16192409 8.32661615 12.78161017
9.38868964 3.77948302 15.25295068
5.26885663 2.21580653 15.27842641
5.62721656 5.01954713 16.77325225
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94529224 1.83982740 12.95547377
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48215965 4.28110317 13.96236945
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90900203 3.97006652 12.03949670
2.56976642 0.70313717 8.34893544
1.47614453 0.69772274 14.92426548
0.10127243 1.42851371 7.87644740
8.73386247 2.24963394 15.42387856
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.69079538 6.72228120 13.20340821
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64454309 9.20464477 13.85987007
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79025687 8.41934388 12.16970704
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96107312 5.24962319 15.89568088
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63375807 1.95503089 13.02841632
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96293282 4.18080050 13.72821893
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85119563 4.25519546 12.05304469
7.35881302 0.96867827 8.43177642
6.47499852 1.04416732 15.28011601
4.91743192 1.83061483 7.91856357
3.84975837 1.46122480 15.52319084
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09059079 6.98407902 13.74565240
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.61968671 9.53982258 13.91321607
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72694123 8.84001193 12.16543009
7.52851727 6.07981869 8.43059684
6.42568300 5.73212518 15.49406274
5.03363615 6.65883213 7.83177245
4.01244885 5.88171355 15.84661629
5.31090561 3.46874445 16.27565536
5.26942911 2.64759986 13.68059092
8.08647119 7.59742988 16.37251452
1.17665256 3.57310709 15.76466556
1.62624038 6.31155519 14.70135696
6.74574581 4.71393261 17.97719136
4.62736729 5.82214340 17.91126985
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
5.97351537 2.22156425 13.14241987
0.78874755 0.14553025 14.50152893
7.49087175 8.35641321 16.28519956
1.44437843 2.62815166 15.79972321
1.11556815 5.98595156 15.46522514
7.59792928 5.16990890 17.95081554
4.92121398 5.88889697 18.84762760
3.76919652 6.27171836 16.75741585
--------------------------------------------------------------------------------------------------------
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 1343
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) : 0.4240381E+04 (-0.2386195E+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 = 46065.09256402
-Hartree energ DENC = -76172.03514718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34478188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00491833
eigenvalues EBANDS = -1926.07661272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.38058409 eV
energy without entropy = 4240.38550241 energy(sigma->0) = 4240.38222353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4668423E+04 (-0.4572132E+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 = 46065.09256402
-Hartree energ DENC = -76172.03514718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34478188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01747210
eigenvalues EBANDS = -6594.52198888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.04240165 eV
energy without entropy = -428.05987375 energy(sigma->0) = -428.04822568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5142840E+03 (-0.5120455E+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 = 46065.09256402
-Hartree energ DENC = -76172.03514718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34478188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01460534
eigenvalues EBANDS = -7108.80310285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.32638238 eV
energy without entropy = -942.34098772 energy(sigma->0) = -942.33125083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225614E+02 (-0.1221074E+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 = 46065.09256402
-Hartree energ DENC = -76172.03514718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34478188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01460419
eigenvalues EBANDS = -7121.05924468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.58252536 eV
energy without entropy = -954.59712955 energy(sigma->0) = -954.58739342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4020939E+00 (-0.4015474E+00)
number of electron 560.0000150 magnetization
augmentation part 51.9116327 magnetization
Broyden mixing:
rms(total) = 0.81139E+01 rms(broyden)= 0.81083E+01
rms(prec ) = 0.84261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -76172.03514718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34478188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01450437
eigenvalues EBANDS = -7121.46123873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.98461923 eV
energy without entropy = -954.99912360 energy(sigma->0) = -954.98945402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080957E+03 (-0.4701789E+02)
number of electron 560.0000134 magnetization
augmentation part 42.2833739 magnetization
Broyden mixing:
rms(total) = 0.37507E+01 rms(broyden)= 0.37484E+01
rms(prec ) = 0.37838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -77489.03523466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12313203
PAW double counting = 45845.37823037 -45448.76003833
entropy T*S EENTRO = 0.01160906
eigenvalues EBANDS = -5756.41636412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88893065 eV
energy without entropy = -846.90053971 energy(sigma->0) = -846.89280033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4690604E+00 (-0.1469653E+01)
number of electron 560.0000136 magnetization
augmentation part 41.5877155 magnetization
Broyden mixing:
rms(total) = 0.14569E+01 rms(broyden)= 0.14566E+01
rms(prec ) = 0.14854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -77707.10152440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.27683243
PAW double counting = 65409.03854656 -65012.13338235
entropy T*S EENTRO = 0.01159931
eigenvalues EBANDS = -5549.32167680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41987023 eV
energy without entropy = -846.43146954 energy(sigma->0) = -846.42373667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3614548E+00 (-0.9789487E-01)
number of electron 560.0000135 magnetization
augmentation part 41.8072433 magnetization
Broyden mixing:
rms(total) = 0.59621E+00 rms(broyden)= 0.59619E+00
rms(prec ) = 0.61434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0850 1.0850 2.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -77812.44393629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16302076
PAW double counting = 75305.77506826 -74908.91724783
entropy T*S EENTRO = 0.01160510
eigenvalues EBANDS = -5447.45666047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05841546 eV
energy without entropy = -846.07002056 energy(sigma->0) = -846.06228382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7646178E-01 (-0.4317936E-01)
number of electron 560.0000135 magnetization
augmentation part 41.7292006 magnetization
Broyden mixing:
rms(total) = 0.87016E-01 rms(broyden)= 0.86972E-01
rms(prec ) = 0.10020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.5170 1.0371 1.0371 1.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -77949.41237130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11619553
PAW double counting = 83175.85719512 -82779.58099234
entropy T*S EENTRO = 0.01160886
eigenvalues EBANDS = -5315.78332455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98195368 eV
energy without entropy = -845.99356253 energy(sigma->0) = -845.98582330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5603476E-02 (-0.7150173E-02)
number of electron 560.0000136 magnetization
augmentation part 41.6870590 magnetization
Broyden mixing:
rms(total) = 0.57751E-01 rms(broyden)= 0.57720E-01
rms(prec ) = 0.68889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
2.5574 1.6729 1.0242 1.0242 0.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -77977.96732958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67458803
PAW double counting = 82713.83424168 -82317.51514578
entropy T*S EENTRO = 0.01160818
eigenvalues EBANDS = -5287.82404775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97635020 eV
energy without entropy = -845.98795839 energy(sigma->0) = -845.98021960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6632196E-02 (-0.6723497E-03)
number of electron 560.0000136 magnetization
augmentation part 41.7005319 magnetization
Broyden mixing:
rms(total) = 0.32337E-01 rms(broyden)= 0.32333E-01
rms(prec ) = 0.44493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
2.4854 2.2974 1.0316 1.0316 1.0323 1.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -77992.94239147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80312266
PAW double counting = 82511.97825033 -82115.57178817
entropy T*S EENTRO = 0.01161802
eigenvalues EBANDS = -5273.05826438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96971800 eV
energy without entropy = -845.98133602 energy(sigma->0) = -845.97359068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6535902E-02 (-0.8149323E-03)
number of electron 560.0000136 magnetization
augmentation part 41.7010670 magnetization
Broyden mixing:
rms(total) = 0.12849E-01 rms(broyden)= 0.12834E-01
rms(prec ) = 0.24285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
2.9474 2.5080 1.1543 1.1543 0.9168 0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78016.81132003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96444668
PAW double counting = 82178.90935107 -81782.42908704
entropy T*S EENTRO = 0.01165989
eigenvalues EBANDS = -5249.41796767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96318210 eV
energy without entropy = -845.97484199 energy(sigma->0) = -845.96706873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4742972E-03 (-0.5557982E-03)
number of electron 560.0000136 magnetization
augmentation part 41.7068271 magnetization
Broyden mixing:
rms(total) = 0.15148E-01 rms(broyden)= 0.15140E-01
rms(prec ) = 0.20361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
3.1838 2.5361 1.1659 1.1659 1.1521 1.1521 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78034.82469705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05290350
PAW double counting = 82097.96891779 -81701.43845815
entropy T*S EENTRO = 0.01172121
eigenvalues EBANDS = -5231.54283011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96270781 eV
energy without entropy = -845.97442901 energy(sigma->0) = -845.96661487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3010525E-02 (-0.3596523E-03)
number of electron 560.0000136 magnetization
augmentation part 41.7044429 magnetization
Broyden mixing:
rms(total) = 0.10758E-01 rms(broyden)= 0.10748E-01
rms(prec ) = 0.14173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
3.6327 2.4256 2.4256 1.1425 1.1425 0.9725 0.9725 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78045.96853312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09361252
PAW double counting = 82141.75539268 -81745.22550766
entropy T*S EENTRO = 0.01174952
eigenvalues EBANDS = -5220.44216729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96571833 eV
energy without entropy = -845.97746785 energy(sigma->0) = -845.96963484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5436383E-02 (-0.1568727E-03)
number of electron 560.0000136 magnetization
augmentation part 41.7032476 magnetization
Broyden mixing:
rms(total) = 0.44143E-02 rms(broyden)= 0.44074E-02
rms(prec ) = 0.61108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7661
5.2422 2.7949 2.4716 1.0844 1.0844 1.1105 1.1105 0.9224 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78058.50370343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12867745
PAW double counting = 82262.12213939 -81865.59875918
entropy T*S EENTRO = 0.01182895
eigenvalues EBANDS = -5207.94107291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97115471 eV
energy without entropy = -845.98298366 energy(sigma->0) = -845.97509770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2478042E-02 (-0.6291546E-04)
number of electron 560.0000136 magnetization
augmentation part 41.7006836 magnetization
Broyden mixing:
rms(total) = 0.40318E-02 rms(broyden)= 0.40298E-02
rms(prec ) = 0.46759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
5.5768 2.7763 2.4731 1.1041 1.1041 0.8999 0.8999 1.0244 1.0244 0.9834
0.9834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78063.65365354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14023067
PAW double counting = 82263.83868522 -81867.32096201
entropy T*S EENTRO = 0.01185763
eigenvalues EBANDS = -5202.79952573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97363276 eV
energy without entropy = -845.98549039 energy(sigma->0) = -845.97758530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1025852E-02 (-0.1800147E-04)
number of electron 560.0000136 magnetization
augmentation part 41.7014917 magnetization
Broyden mixing:
rms(total) = 0.24772E-02 rms(broyden)= 0.24761E-02
rms(prec ) = 0.30223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
5.8832 2.7576 2.4610 1.4576 1.4576 1.0899 1.0899 0.9586 0.9586 0.9301
0.9963 0.9963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78064.36295195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13335931
PAW double counting = 82251.15574383 -81854.63665729
entropy T*S EENTRO = 0.01185533
eigenvalues EBANDS = -5202.08574285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97465861 eV
energy without entropy = -845.98651394 energy(sigma->0) = -845.97861039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1034953E-02 (-0.3901327E-05)
number of electron 560.0000136 magnetization
augmentation part 41.7016086 magnetization
Broyden mixing:
rms(total) = 0.10785E-02 rms(broyden)= 0.10779E-02
rms(prec ) = 0.15558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
7.2562 3.2349 2.5242 2.4058 0.9659 0.9659 1.1771 1.1771 1.0493 1.0493
0.9594 0.9594 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78064.95519834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12976181
PAW double counting = 82240.70304400 -81844.18567587
entropy T*S EENTRO = 0.01185707
eigenvalues EBANDS = -5201.48921724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97569356 eV
energy without entropy = -845.98755063 energy(sigma->0) = -845.97964592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.7587586E-03 (-0.3885166E-05)
number of electron 560.0000136 magnetization
augmentation part 41.7017469 magnetization
Broyden mixing:
rms(total) = 0.87677E-03 rms(broyden)= 0.87633E-03
rms(prec ) = 0.10248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
7.3556 3.2532 2.5135 2.4117 1.3241 1.3241 0.9896 0.9896 1.0619 1.0619
1.0997 0.9683 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78065.57501270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12569512
PAW double counting = 82235.53154424 -81839.01562260
entropy T*S EENTRO = 0.01186060
eigenvalues EBANDS = -5200.86465199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97645232 eV
energy without entropy = -845.98831292 energy(sigma->0) = -845.98040585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1169373E-03 (-0.2866813E-05)
number of electron 560.0000136 magnetization
augmentation part 41.7016590 magnetization
Broyden mixing:
rms(total) = 0.71714E-03 rms(broyden)= 0.71614E-03
rms(prec ) = 0.81236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8029
7.4893 3.3323 2.5838 2.4395 1.2042 1.2042 1.0139 1.0139 1.0728 1.0728
0.9854 0.9046 0.9046 0.9108 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78065.58546876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12713308
PAW double counting = 82235.90632344 -81839.38976904
entropy T*S EENTRO = 0.01186328
eigenvalues EBANDS = -5200.85638627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97656926 eV
energy without entropy = -845.98843254 energy(sigma->0) = -845.98052368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4662485E-04 (-0.3411882E-06)
number of electron 560.0000136 magnetization
augmentation part 41.7017620 magnetization
Broyden mixing:
rms(total) = 0.46366E-03 rms(broyden)= 0.46359E-03
rms(prec ) = 0.54477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
7.6638 3.6138 2.6672 2.4233 1.5905 1.5905 1.1292 1.1292 0.9868 0.9868
1.0816 1.0816 1.0623 0.9250 0.9250 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78065.57938104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12645039
PAW double counting = 82235.05390224 -81838.53696028
entropy T*S EENTRO = 0.01186296
eigenvalues EBANDS = -5200.86222516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97661588 eV
energy without entropy = -845.98847884 energy(sigma->0) = -845.98057020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6896289E-04 (-0.5473198E-06)
number of electron 560.0000136 magnetization
augmentation part 41.7017478 magnetization
Broyden mixing:
rms(total) = 0.25450E-03 rms(broyden)= 0.25414E-03
rms(prec ) = 0.29625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
8.1320 4.4501 2.8767 2.4874 1.7521 1.0145 1.0145 0.9916 0.9916 1.3144
1.3144 1.2116 1.0078 1.0078 0.9082 0.8761 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78065.58105730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12728552
PAW double counting = 82235.66926778 -81839.15164828
entropy T*S EENTRO = 0.01186354
eigenvalues EBANDS = -5200.86213111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97668484 eV
energy without entropy = -845.98854839 energy(sigma->0) = -845.98063936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1619568E-04 (-0.2887399E-06)
number of electron 560.0000136 magnetization
augmentation part 41.7017065 magnetization
Broyden mixing:
rms(total) = 0.26196E-03 rms(broyden)= 0.26183E-03
rms(prec ) = 0.28342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
8.1908 4.5215 2.8628 2.5014 1.7068 1.0858 1.0858 1.3839 1.3839 0.9867
0.9867 1.0672 1.0672 1.1256 0.9513 0.8778 0.8778 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78065.58942979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12783523
PAW double counting = 82235.60655022 -81839.08869950
entropy T*S EENTRO = 0.01186397
eigenvalues EBANDS = -5200.85455618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97670104 eV
energy without entropy = -845.98856501 energy(sigma->0) = -845.98065570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2056906E-05 (-0.1309846E-06)
number of electron 560.0000136 magnetization
augmentation part 41.7017065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.09256402
-Hartree energ DENC = -78065.59320855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12786255
PAW double counting = 82235.87988558 -81839.36209505
entropy T*S EENTRO = 0.01186369
eigenvalues EBANDS = -5200.85074633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97670310 eV
energy without entropy = -845.98856678 energy(sigma->0) = -845.98065766
--------------------------------------------------------------------------------------------------------
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 -90.1660 2 -90.2197 3 -89.9489 4 -89.9903 5 -89.8937
6 -90.1998 7 -90.1779 8 -90.0558 9 -90.1652 10 -89.9365
11 -89.9696 12 -90.2316 13 -90.1895 14 -90.0578 15 -90.3121
16 -90.1973 17 -90.9358 18 -90.0040 19 -90.2031 20 -90.1689
21 -90.1967 22 -90.1048 23 -90.0954 24 -90.3338 25 -89.9883
26 -90.3896 27 -90.1670 28 -91.0534 29 -90.5575 30 -90.3071
31 -90.2191 32 -75.5085 33 -76.1366 34 -76.1001 35 -75.7808
36 -76.5222 37 -75.9536 38 -76.0948 39 -75.6207 40 -76.0697
41 -76.0707 42 -76.0761 43 -75.4846 44 -76.0826 45 -76.0372
46 -76.0872 47 -76.4368 48 -75.5336 49 -75.8336 50 -76.0546
51 -75.8816 52 -76.5057 53 -76.0501 54 -76.1098 55 -75.9782
56 -76.0610 57 -76.1495 58 -76.0598 59 -76.1655 60 -76.0132
61 -75.9768 62 -76.3126 63 -75.5387 64 -76.3327 65 -76.0838
66 -76.6353 67 -76.5683 68 -76.2586 69 -76.0610 70 -76.3160
71 -76.0787 72 -76.1343 73 -76.0606 74 -76.3021 75 -76.1523
76 -76.4175 77 -76.1817 78 -75.9803 79 -75.5630 80 -75.9451
81 -76.0456 82 -76.3231 83 -76.5655 84 -76.0751 85 -76.1034
86 -76.6783 87 -76.0604 88 -76.3018 89 -76.0470 90 -76.2179
91 -76.0664 92 -75.7771 93 -76.0865 94 -76.4668 95 -76.0185
96 -76.1427 97 -76.0095 98 -76.1328 99 -75.8624 100 -75.1449
101 -76.0443 102 -38.9965 103 -40.7484 104 -39.0354 105 -40.7246
106 -39.0081 107 -40.7833 108 -39.0409 109 -40.7840 110 -40.1307
111 -40.0523 112 -40.3707 113 -39.9667 114 -39.9722 115 -39.6200
116 -40.0079 117 -39.6732
E-fermi : -1.7086 XC(G=0): -6.1274 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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5 -21.5014 2.00000
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256 -3.0356 2.00000
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258 -3.0025 2.00000
259 -2.9823 2.00000
260 -2.9573 2.00000
261 -2.9300 2.00000
262 -2.9246 2.00000
263 -2.8968 2.00000
264 -2.8801 2.00000
265 -2.8143 2.00000
266 -2.7718 2.00000
267 -2.7469 2.00000
268 -2.7343 2.00000
269 -2.7262 2.00000
270 -2.6935 2.00000
271 -2.6860 2.00000
272 -2.6438 2.00000
273 -2.6208 2.00000
274 -2.5812 2.00000
275 -2.5436 2.00000
276 -2.5222 2.00000
277 -2.4741 2.00000
278 -2.4612 2.00000
279 -2.2499 2.00088
280 -1.8787 2.00390
281 2.7198 -0.00000
282 3.0723 -0.00000
283 3.6713 0.00000
284 4.0724 0.00000
285 4.3378 0.00000
286 4.3626 0.00000
287 4.5137 0.00000
288 4.6635 0.00000
289 4.6833 0.00000
290 4.9009 0.00000
291 5.0107 0.00000
292 5.0610 0.00000
293 5.1055 0.00000
294 5.2484 0.00000
295 5.2679 0.00000
296 5.3692 0.00000
297 5.4032 0.00000
298 5.4164 0.00000
299 5.5452 0.00000
300 5.5642 0.00000
301 5.6700 0.00000
302 5.7090 0.00000
303 5.8182 0.00000
304 5.8747 0.00000
305 5.9067 0.00000
306 5.9749 0.00000
307 6.0475 0.00000
308 6.1012 0.00000
309 6.1486 0.00000
310 6.2002 0.00000
311 6.2219 0.00000
312 6.2595 0.00000
313 6.3622 0.00000
314 6.3706 0.00000
315 6.4017 0.00000
316 6.4519 0.00000
317 6.4645 0.00000
318 6.5143 0.00000
319 6.5452 0.00000
320 6.5793 0.00000
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322 6.6197 0.00000
323 6.6566 0.00000
324 6.6792 0.00000
325 6.6993 0.00000
326 6.7488 0.00000
327 6.7662 0.00000
328 6.8037 0.00000
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330 6.8537 0.00000
331 6.9057 0.00000
332 6.9165 0.00000
333 6.9642 0.00000
334 6.9862 0.00000
335 7.0129 0.00000
336 7.0391 0.00000
337 7.0921 0.00000
338 7.1133 0.00000
339 7.1519 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7035 2.00000
3 -21.6576 2.00000
4 -21.5989 2.00000
5 -21.5378 2.00000
6 -21.5023 2.00000
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337 7.0708 0.00000
338 7.1187 0.00000
339 7.1659 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.193 26.783 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.783 37.379 -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 14.898
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 57510.63457 57382.63162-68828.36210 -28.52499 342.99468 -109.58962
Hartree 67587.70645 67178.17004-56700.27923 19.57917 340.14697 -15.01018
E(xc) -2611.07714 -2609.56115 -2610.60209 0.72341 -0.16738 -0.24864
Local ************************117640.36423 31.18567 -688.85083 81.58168
n-local -804.56009 -796.50607 -781.67330 -9.93979 -1.05181 -4.16059
augment 337.09249 331.99852 329.12282 -0.19151 0.49409 3.08802
Kinetic 10554.76717 10472.58371 10424.91861 -4.51224 6.66530 46.19469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2056524 -25.5932763 -42.9138780 8.3197243 0.2310239 1.8553614
in kB -11.6719856 -18.4333432 -30.9083617 5.9922118 0.1663930 1.3363085
external PRESSURE = -20.3378968 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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0.925E+02 -.153E+03 -.701E+03 -.104E+03 0.177E+03 0.676E+03 0.115E+02 -.237E+02 0.257E+02 -.240E-03 -.162E-03 0.622E-03
-.107E+03 0.807E+02 -.917E+03 0.922E+02 -.105E+03 0.940E+03 0.152E+02 0.244E+02 -.230E+02 0.419E-03 -.537E-03 0.360E-03
0.147E+03 -.130E+03 -.886E+03 -.170E+03 0.138E+03 0.872E+03 0.231E+02 -.770E+01 0.152E+02 -.485E-04 -.664E-03 0.345E-04
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.627E-04 0.138E-03 0.444E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.132E-03 -.181E-03 0.155E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.725E-04 0.170E-03 0.126E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.131E-03 0.571E-04 0.164E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.721E-04 0.134E-03 0.961E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.167E-05 -.163E-03 0.151E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.626E-04 0.134E-03 0.190E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.163E-04 0.445E-04 0.184E-03
-.319E+02 0.410E+02 -.279E+02 0.374E+02 -.443E+02 0.235E+02 -.551E+01 0.330E+01 0.447E+01 0.402E-04 -.148E-04 0.603E-04
0.464E+02 0.541E+02 -.956E+02 -.522E+02 -.586E+02 0.923E+02 0.583E+01 0.458E+01 0.332E+01 -.671E-04 0.679E-04 0.242E-04
0.471E+02 -.785E+02 -.145E+03 -.522E+02 0.853E+02 0.145E+03 0.505E+01 -.666E+01 0.521E+00 -.699E-05 0.372E-04 0.154E-04
-.241E+02 0.751E+02 -.161E+03 0.264E+02 -.827E+02 0.161E+03 -.237E+01 0.768E+01 -.396E+00 -.850E-04 0.568E-05 0.156E-03
0.317E+02 -.362E+01 -.196E+03 -.361E+02 0.101E+01 0.203E+03 0.449E+01 0.259E+01 -.637E+01 -.805E-04 -.728E-04 0.145E-03
-.887E+02 -.368E+02 -.148E+03 0.963E+02 0.407E+02 0.148E+03 -.746E+01 -.385E+01 0.281E-01 0.164E-03 -.539E-04 0.101E-04
-.676E+01 -.223E+02 -.195E+03 0.914E+01 0.227E+02 0.202E+03 -.226E+01 -.605E+00 -.765E+01 0.221E-04 -.113E-03 -.819E-04
0.544E+02 -.635E+02 -.187E+03 -.563E+02 0.660E+02 0.193E+03 0.157E+01 -.257E+01 -.591E+01 0.219E-04 -.108E-03 -.553E-04
-----------------------------------------------------------------------------------------------
-.101E+03 -.744E+02 0.533E+02 0.810E-12 -.284E-12 0.173E-11 0.102E+03 0.745E+02 -.533E+02 0.216E-02 -.475E-02 0.393E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.006219 0.091825 0.179766
3.60745 1.20693 7.19747 -0.074933 -0.055294 0.030452
2.96451 0.87262 14.27756 -0.082882 -0.006770 -0.012706
0.94443 3.87244 3.50819 -0.012634 -0.034993 0.078230
0.87618 3.72096 10.83849 0.070211 0.473084 -0.264513
3.39064 3.61268 5.35788 -0.004909 0.015163 0.022715
3.34994 3.39191 12.58023 -0.134496 0.201819 0.276846
1.22142 6.14950 8.95038 -0.107832 -0.193334 0.315003
3.66488 6.08197 7.18600 -0.024640 0.003771 0.146521
3.15238 5.79077 14.44114 -0.040698 -0.057848 -0.383908
1.07195 8.73013 3.43572 0.002234 -0.001578 0.075446
0.82611 8.53496 10.86184 0.235122 -0.173051 -0.013839
3.47007 8.49364 5.35472 -0.006514 -0.041649 0.019867
3.33862 8.19794 12.62641 0.008995 -0.281615 0.220728
6.05402 1.68671 9.06180 0.032819 -0.036856 -0.114276
8.43817 0.96283 7.22206 0.078793 -0.015461 -0.000355
7.90097 1.19722 14.46222 0.034733 0.076988 0.002225
5.77992 3.59475 3.48153 0.051958 -0.015412 0.090348
5.81259 4.13731 10.80144 -0.171351 0.820571 -0.094049
8.21829 3.38571 5.37797 0.024827 0.038116 0.021741
8.13882 3.44307 12.56197 -0.042866 0.009743 -0.001791
6.12592 6.61369 9.02469 -0.054209 -0.059582 0.201481
8.50051 5.89070 7.14882 0.068029 0.035329 0.125722
7.88723 6.39105 15.29283 0.217526 0.108726 -0.072557
5.85112 8.47203 3.45956 0.038372 0.000945 0.105682
5.71534 9.01134 10.85393 0.461031 -0.676119 0.707987
8.31669 8.28469 5.30648 -0.000038 0.004392 -0.002882
8.16192 8.32662 12.78161 -0.039928 0.148045 -0.124358
9.38869 3.77948 15.25295 0.053579 -0.156574 -0.109332
5.26886 2.21581 15.27843 -0.219592 -0.212703 -0.282994
5.62722 5.01955 16.77325 0.073373 -0.013869 0.153265
0.66226 0.16681 2.42295 -0.010215 -0.009009 -0.020288
0.75887 0.29854 10.27441 -0.102649 0.017624 -0.100243
2.90234 2.36454 6.28998 0.001363 0.032696 -0.014852
2.94529 1.83983 12.95547 -0.014128 -0.168078 -0.051620
1.46938 2.63659 2.52250 0.011135 0.026307 -0.027478
1.48663 2.71351 9.72389 -0.022237 -0.182213 -0.132007
4.03951 4.78911 6.27773 0.020340 -0.100016 -0.057917
3.48216 4.28110 13.96237 -0.149742 0.028253 -0.281915
4.49760 3.02877 4.31449 0.048556 -0.020307 -0.040296
4.33448 3.67200 11.26242 -0.353950 -0.641995 1.177967
2.13493 4.26225 4.55615 -0.061172 0.022581 -0.030626
1.90900 3.97007 12.03950 -0.073533 -0.022428 -0.130462
2.56977 0.70314 8.34894 0.051059 -0.005333 -0.067201
1.47614 0.69772 14.92427 -0.007340 0.047843 0.083225
0.10127 1.42851 7.87645 -0.056435 0.019756 -0.077276
8.73386 2.24963 15.42388 0.007704 0.027951 0.032776
0.45962 5.08884 2.57202 -0.005723 0.002541 -0.013446
0.65559 5.15467 10.10537 -0.255032 0.170363 -0.472537
2.96912 7.25033 6.28584 -0.015948 0.073880 -0.059576
3.69080 6.72228 13.20341 -0.154656 -0.009687 0.046909
1.58035 7.44972 2.50044 0.008979 -0.018124 -0.024393
1.36834 7.60243 9.65692 -0.030011 0.094606 -0.038234
4.07443 9.68731 6.28742 0.020271 -0.054743 -0.028222
3.64454 9.20464 13.85987 0.052537 0.075544 0.002958
4.60886 7.90561 4.34981 0.037551 0.003341 -0.025558
4.25067 8.49844 11.33230 0.363305 0.152000 -0.401678
2.24022 9.12930 4.50392 -0.046254 0.024909 -0.026431
1.79026 8.41934 12.16971 0.008356 0.024686 0.044001
2.66471 5.64461 8.39878 0.079911 0.021659 -0.116234
0.24468 6.27738 7.66230 -0.035526 0.057629 -0.122807
8.96107 5.24962 15.89568 0.064810 -0.098551 0.171158
5.40179 9.64412 2.45033 0.004527 -0.010837 -0.029965
5.57307 0.80063 10.34514 0.080359 -0.042467 0.206850
7.93010 1.91788 6.01076 -0.029969 0.047522 -0.010784
7.63376 1.95503 13.02842 -0.072737 0.011003 0.017572
6.30340 2.32626 2.53849 -0.014645 0.011279 -0.023744
6.38445 3.18246 9.61212 0.071583 -0.083607 0.134294
8.53081 4.35370 6.64493 -0.012486 -0.114037 -0.085975
8.96293 4.18080 13.72822 0.003681 -0.021165 -0.006724
9.46665 3.22759 4.35691 0.078898 -0.024346 -0.051455
9.18737 3.20005 11.41404 1.201768 -0.315703 -1.846024
6.94432 3.96806 4.55966 -0.070782 0.017000 -0.037990
6.85120 4.25520 12.05304 -0.031102 -0.000422 -0.036865
7.35881 0.96868 8.43178 -0.069234 0.019639 0.028405
6.47500 1.04417 15.28012 0.239523 0.037738 0.129767
4.91743 1.83061 7.91856 0.042362 0.006848 0.032201
3.84976 1.46122 15.52319 -0.246056 -0.012204 0.097225
5.36508 4.78358 2.47861 -0.009176 0.013052 -0.051130
5.69316 5.66081 10.26478 -0.190112 0.077062 -0.373897
8.01512 6.79763 5.89224 -0.034033 0.061826 -0.047724
8.09059 6.98408 13.74565 -0.113965 0.059705 -0.082731
6.34351 7.18914 2.52059 0.008618 0.003338 -0.027463
6.28342 8.11344 9.62901 -0.017424 0.093870 -0.109364
8.63301 9.22321 6.59846 0.006960 -0.051718 -0.033101
8.61969 9.53982 13.91322 -0.221581 -0.023546 0.135779
9.56397 8.15141 4.28599 0.087597 -0.022172 -0.038961
9.09184 8.09275 11.38789 -0.861639 0.265007 1.954690
7.04670 8.88143 4.49138 -0.086645 0.045382 -0.055737
6.72694 8.84001 12.16543 -0.027202 -0.044501 -0.011854
7.52852 6.07982 8.43060 -0.002444 -0.015442 -0.058209
6.42568 5.73213 15.49406 0.010538 -0.009695 -0.090341
5.03364 6.65883 7.83177 -0.024500 0.016335 -0.097046
4.01245 5.88171 15.84662 -0.398498 0.095245 -0.265077
5.31091 3.46874 16.27566 0.074476 -0.002703 0.258416
5.26943 2.64760 13.68059 0.018323 0.235503 -0.134716
8.08647 7.59743 16.37251 0.270819 0.304178 0.292228
1.17665 3.57311 15.76467 -0.113334 0.032386 0.013108
1.62624 6.31156 14.70136 0.122224 0.044340 0.040900
6.74575 4.71393 17.97719 0.632498 -0.225250 0.013505
4.62737 5.82214 17.91127 -0.163097 0.113651 1.112616
0.96997 1.11061 2.51920 0.001643 -0.016969 -0.003377
1.91101 2.92067 1.70578 0.005979 -0.016102 0.011443
0.89969 5.98315 2.57297 0.006245 0.001541 0.002865
2.01151 7.69841 1.66639 -0.002115 -0.010562 0.028967
5.73694 0.83651 2.53741 0.005010 -0.012112 -0.018534
6.67964 2.59178 1.68331 0.003613 -0.011184 0.012859
5.73957 5.70577 2.54378 0.014231 0.012157 0.002039
6.73312 7.44186 1.66745 0.009377 -0.017287 0.022446
5.97352 2.22156 13.14242 -0.026617 -0.010299 0.081787
0.78875 0.14553 14.50153 0.051341 0.027570 -0.008172
7.49087 8.35641 16.28520 -0.053337 0.134004 0.043177
1.44438 2.62815 15.79972 -0.055063 0.116015 -0.026914
1.11557 5.98595 15.46523 0.038117 -0.009895 0.009202
7.59793 5.16991 17.95082 0.178012 -0.015001 -0.086841
4.92121 5.88890 18.84763 0.120365 -0.258935 -0.771727
3.76920 6.27172 16.75742 -0.250085 -0.094521 -0.654062
-----------------------------------------------------------------------------------
total drift: 0.065356 0.054097 0.007011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9767030965 eV
energy without entropy= -845.9885667847 energy(sigma->0) = -845.98065766
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.987 0.505 2.122
4 0.627 0.982 0.503 2.113
5 0.623 0.992 0.526 2.141
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.469 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.975 0.494 2.095
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.625 0.994 0.524 2.143
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.943 0.468 2.030
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 0.950 0.475 2.045
25 0.629 0.983 0.500 2.112
26 0.615 0.965 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 0.955 0.474 2.051
30 0.622 0.968 0.492 2.082
31 0.594 0.896 0.446 1.937
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 1.236 2.982 0.006 4.224
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.994 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.244
44 1.235 2.991 0.006 4.232
45 1.238 2.972 0.010 4.219
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 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.986 0.006 4.228
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 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.955 0.006 4.201
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 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 2.949 0.006 4.196
77 1.231 3.005 0.005 4.241
78 1.242 2.977 0.007 4.226
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 1.228 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.943 0.005 4.181
87 1.229 3.009 0.004 4.242
88 1.238 2.955 0.006 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 2.980 0.006 4.225
93 1.231 3.007 0.005 4.242
94 1.236 2.992 0.008 4.236
95 1.226 2.999 0.004 4.229
96 1.244 2.984 0.010 4.238
97 1.243 2.963 0.011 4.217
98 1.245 2.954 0.011 4.210
99 1.243 2.962 0.010 4.215
100 1.243 2.960 0.010 4.214
101 1.242 2.955 0.010 4.207
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 0.147 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 0.155 0.006 0.000 0.161
116 0.150 0.005 0.000 0.156
117 0.131 0.006 0.000 0.138
--------------------------------------------------
tot 108.05 239.27 16.07 363.39
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): 1070.071
User time (sec): 882.066
System time (sec): 188.005
Elapsed time (sec): 1070.293
Maximum memory used (kb): 941932.
Average memory used (kb): N/A
Minor page faults: 306894
Major page faults: 0
Voluntary context switches: 22190