./iterations/neb0_image06_iter35_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 07:14:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 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 0.344 0.348 0.537- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.594 0.616- 39 1.62 99 1.63 51 1.64 94 1.66
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 47 1.65 76 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 1.61 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 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.855 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.541 0.227 0.652- 95 1.60 78 1.63 96 1.66 76 1.69
31 0.577 0.515 0.716- 95 1.65 92 1.66 100 1.67 101 1.72 94 2.04
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 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
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 0.944 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.519- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.920 0.539 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.201 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.106 0.652- 17 1.65 30 1.69
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 0.663- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.831 0.717 0.587- 28 1.66 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.659 0.587 0.661- 24 1.61 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.604 0.677- 117 1.03 10 1.66 31 2.04
95 0.546 0.356 0.695- 30 1.60 31 1.65
96 0.541 0.271 0.584- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.167 0.648 0.627- 114 0.98 10 1.63
100 0.692 0.484 0.767- 115 0.96 31 1.67
101 0.476 0.598 0.765- 116 0.98 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.613 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.98
115 0.779 0.530 0.766- 100 0.96
116 0.505 0.604 0.805- 101 0.98
117 0.386 0.645 0.716- 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
0.304156260 0.089420940 0.609341200
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343890160 0.348413380 0.537214050
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323110780 0.594311970 0.616217420
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342624850 0.841144890 0.538938690
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810992380 0.122697500 0.617273480
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835282420 0.353360890 0.536194030
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.808830780 0.655526750 0.652713780
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837666670 0.854626320 0.545539300
0.963650580 0.387912860 0.651047250
0.540965640 0.227464190 0.652291620
0.577256010 0.515296790 0.715694210
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302307640 0.188906550 0.552931910
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357434520 0.439483700 0.596050740
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195965710 0.407369970 0.513950290
0.263719420 0.072158670 0.356370560
0.151363280 0.071622330 0.637065850
0.010392970 0.146599630 0.336202620
0.896326130 0.230818730 0.658352870
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378712750 0.689942590 0.563596180
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374037200 0.944395080 0.591576790
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183820490 0.864097490 0.519481530
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920078670 0.539005530 0.678513250
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783485830 0.200619380 0.556082600
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919798450 0.429028790 0.585985850
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703104160 0.436648190 0.514483110
0.755190000 0.099409530 0.359906590
0.664523910 0.106288100 0.652085950
0.504645980 0.187864810 0.338000330
0.395247460 0.149799920 0.662571600
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830691200 0.716738100 0.586712880
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.884910080 0.978949770 0.593805150
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690332870 0.907256830 0.519260350
0.772605710 0.623934630 0.359856240
0.659221430 0.587465870 0.661326520
0.516571310 0.683355240 0.334295690
0.412125030 0.604057640 0.676701230
0.545867660 0.356175620 0.694730780
0.540812980 0.271290780 0.583980580
0.829762750 0.779443610 0.698762130
0.120822260 0.366579360 0.672903620
0.166650670 0.647644030 0.627366820
0.691942520 0.483950190 0.767233950
0.475519920 0.597951880 0.764648600
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
0.613193990 0.228018020 0.560871350
0.080874630 0.014869860 0.618977910
0.768742370 0.857476950 0.695101210
0.148282450 0.269596070 0.674420530
0.114563670 0.614268270 0.660108690
0.779398390 0.530096500 0.766413810
0.504759710 0.604224790 0.804809810
0.386483750 0.644721420 0.715811040
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
0.30415626 0.08942094 0.60934120
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34389016 0.34841338 0.53721405
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32311078 0.59431197 0.61621742
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34262485 0.84114489 0.53893869
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81099238 0.12269750 0.61727348
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83528242 0.35336089 0.53619403
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80883078 0.65552675 0.65271378
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83766667 0.85462632 0.54553930
0.96365058 0.38791286 0.65104725
0.54096564 0.22746419 0.65229162
0.57725601 0.51529679 0.71569421
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30230764 0.18890655 0.55293191
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35743452 0.43948370 0.59605074
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19596571 0.40736997 0.51395029
0.26371942 0.07215867 0.35637056
0.15136328 0.07162233 0.63706585
0.01039297 0.14659963 0.33620262
0.89632613 0.23081873 0.65835287
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37871275 0.68994259 0.56359618
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37403720 0.94439508 0.59157679
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18382049 0.86409749 0.51948153
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92007867 0.53900553 0.67851325
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78348583 0.20061938 0.55608260
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91979845 0.42902879 0.58598585
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70310416 0.43664819 0.51448311
0.75519000 0.09940953 0.35990659
0.66452391 0.10628810 0.65208595
0.50464598 0.18786481 0.33800033
0.39524746 0.14979992 0.66257160
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83069120 0.71673810 0.58671288
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88491008 0.97894977 0.59380515
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69033287 0.90725683 0.51926035
0.77260571 0.62393463 0.35985624
0.65922143 0.58746587 0.66132652
0.51657131 0.68335524 0.33429569
0.41212503 0.60405764 0.67670123
0.54586766 0.35617562 0.69473078
0.54081298 0.27129078 0.58398058
0.82976275 0.77944361 0.69876213
0.12082226 0.36657936 0.67290362
0.16665067 0.64764403 0.62736682
0.69194252 0.48395019 0.76723395
0.47551992 0.59795188 0.76464860
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
0.61319399 0.22801802 0.56087135
0.08087463 0.01486986 0.61897791
0.76874237 0.85747695 0.69510121
0.14828245 0.26959607 0.67442053
0.11456367 0.61426827 0.66010869
0.77939839 0.53009650 0.76641381
0.50475971 0.60422479 0.80480981
0.38648375 0.64472142 0.71581104
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96379593 0.87134625 14.27545064
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35097576 3.39505147 12.58567885
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14849484 5.79116602 14.43654453
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33864618 8.19638497 12.62608317
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.90256927 1.19560370 14.46128556
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13925919 3.44326159 12.56178215
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.88150595 6.38766242 15.29156957
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16249209 8.32775234 12.78072015
9.39011962 3.77994704 15.25252664
5.27134231 2.21648386 15.28167934
5.62496728 5.02121682 16.76705493
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94578238 1.84076587 12.95391185
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48295634 4.28246981 13.96408600
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90955259 3.96954335 12.04066293
2.56976642 0.70313717 8.34893544
1.47493224 0.69791090 14.92497487
0.10127243 1.42851371 7.87644740
8.73408864 2.24917157 15.42368037
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.69029822 6.72302138 13.20375095
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64473817 9.20248787 13.85927173
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79120568 8.42004245 12.17024705
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96554099 5.25224237 15.89599130
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63453664 1.95489944 13.02772521
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96281043 4.18059382 13.72828898
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85127193 4.25483969 12.05314567
7.35881302 0.96867827 8.43177642
6.47533363 1.03570526 15.27686097
4.91743192 1.83061483 7.91856357
3.85141773 1.45969836 15.52251542
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09452087 6.98412540 13.74532160
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.62284699 9.53919982 13.91147704
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72682439 8.84060087 12.16506532
7.52851727 6.07981869 8.43059684
6.42366456 5.72445543 15.49334609
5.03363615 6.65883213 7.83177245
4.01587817 5.88613094 15.85353987
5.31910916 3.47068922 16.27593040
5.26985474 2.64354417 13.68131015
8.08547376 7.59514796 16.37037558
1.17733076 3.57206659 15.76457068
1.62389746 6.31085067 14.69774910
6.74250934 4.71576552 17.97451147
4.63361827 5.82663446 17.91394271
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
5.97515846 2.22188055 13.13991451
0.78806827 0.14489667 14.50121640
7.49087165 8.35552979 16.28460872
1.44491164 2.62703038 15.80010836
1.11634506 5.98562659 15.46481515
7.59470732 5.16542993 17.95529749
4.91854014 5.88775971 18.85482669
3.76602133 6.28237183 16.76979199
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1346
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) : 0.4240026E+04 (-0.2386126E+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 = 46067.11969747
-Hartree energ DENC = -76174.99377036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30789779
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00395630
eigenvalues EBANDS = -1925.46355681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.02622821 eV
energy without entropy = 4240.03018450 energy(sigma->0) = 4240.02754697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4666292E+04 (-0.4569489E+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 = 46067.11969747
-Hartree energ DENC = -76174.99377036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30789779
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02019459
eigenvalues EBANDS = -6591.77976267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.26582676 eV
energy without entropy = -426.28602135 energy(sigma->0) = -426.27255829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159270E+03 (-0.5136743E+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 = 46067.11969747
-Hartree energ DENC = -76174.99377036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30789779
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01388424
eigenvalues EBANDS = -7107.70046358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.19283803 eV
energy without entropy = -942.20672227 energy(sigma->0) = -942.19746611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1234644E+02 (-0.1230186E+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 = 46067.11969747
-Hartree energ DENC = -76174.99377036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30789779
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01386628
eigenvalues EBANDS = -7120.04688068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.53927309 eV
energy without entropy = -954.55313937 energy(sigma->0) = -954.54389518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3951577E+00 (-0.3946269E+00)
number of electron 560.0000139 magnetization
augmentation part 51.9093761 magnetization
Broyden mixing:
rms(total) = 0.81124E+01 rms(broyden)= 0.81068E+01
rms(prec ) = 0.84246E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -76174.99377036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30789779
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01380278
eigenvalues EBANDS = -7120.44197493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.93443083 eV
energy without entropy = -954.94823361 energy(sigma->0) = -954.93903176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080848E+03 (-0.4701682E+02)
number of electron 560.0000125 magnetization
augmentation part 42.2800507 magnetization
Broyden mixing:
rms(total) = 0.37503E+01 rms(broyden)= 0.37480E+01
rms(prec ) = 0.37833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -77491.60110355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07774554
PAW double counting = 45836.68390348 -45440.06053106
entropy T*S EENTRO = 0.01160210
eigenvalues EBANDS = -5755.79814769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84966271 eV
energy without entropy = -846.86126481 energy(sigma->0) = -846.85353008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4642545E+00 (-0.1472123E+01)
number of electron 560.0000127 magnetization
augmentation part 41.5848943 magnetization
Broyden mixing:
rms(total) = 0.14566E+01 rms(broyden)= 0.14564E+01
rms(prec ) = 0.14851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.2766 1.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -77709.27681009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21888672
PAW double counting = 65386.97355242 -64990.05800250
entropy T*S EENTRO = 0.01159858
eigenvalues EBANDS = -5549.09150185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38540826 eV
energy without entropy = -846.39700684 energy(sigma->0) = -846.38927445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3604674E+00 (-0.9813015E-01)
number of electron 560.0000127 magnetization
augmentation part 41.8045756 magnetization
Broyden mixing:
rms(total) = 0.59660E+00 rms(broyden)= 0.59658E+00
rms(prec ) = 0.61471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
1.0846 1.0846 2.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -77814.33644498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.09937574
PAW double counting = 75268.70103794 -74871.83178375
entropy T*S EENTRO = 0.01160016
eigenvalues EBANDS = -5447.50559440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02494083 eV
energy without entropy = -846.03654099 energy(sigma->0) = -846.02880755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7577003E-01 (-0.4317912E-01)
number of electron 560.0000127 magnetization
augmentation part 41.7263898 magnetization
Broyden mixing:
rms(total) = 0.86936E-01 rms(broyden)= 0.86892E-01
rms(prec ) = 0.10009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5168 1.0367 1.0367 1.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -77951.04373681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05017088
PAW double counting = 83133.85722068 -82737.56847700
entropy T*S EENTRO = 0.01160064
eigenvalues EBANDS = -5316.09281767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94917080 eV
energy without entropy = -845.96077144 energy(sigma->0) = -845.95303768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5435705E-02 (-0.7117683E-02)
number of electron 560.0000127 magnetization
augmentation part 41.6844013 magnetization
Broyden mixing:
rms(total) = 0.57770E-01 rms(broyden)= 0.57739E-01
rms(prec ) = 0.68881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
2.5578 1.6653 1.0226 1.0226 0.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -77979.51877063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61078928
PAW double counting = 82680.26614913 -82283.93475241
entropy T*S EENTRO = 0.01160027
eigenvalues EBANDS = -5288.21561919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94373510 eV
energy without entropy = -845.95533537 energy(sigma->0) = -845.94760185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6524105E-02 (-0.6728092E-03)
number of electron 560.0000127 magnetization
augmentation part 41.6978629 magnetization
Broyden mixing:
rms(total) = 0.32376E-01 rms(broyden)= 0.32372E-01
rms(prec ) = 0.44494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
2.4873 2.2987 1.0319 1.0319 1.0322 1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -77994.45029376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73963947
PAW double counting = 82479.63755275 -82083.21885762
entropy T*S EENTRO = 0.01160240
eigenvalues EBANDS = -5273.49372270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93721099 eV
energy without entropy = -845.94881339 energy(sigma->0) = -845.94107846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6451670E-02 (-0.8142213E-03)
number of electron 560.0000127 magnetization
augmentation part 41.6982274 magnetization
Broyden mixing:
rms(total) = 0.12848E-01 rms(broyden)= 0.12834E-01
rms(prec ) = 0.24244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.9414 2.5079 1.1525 1.1525 0.9178 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78018.34680903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90305785
PAW double counting = 82142.92562913 -81746.43273774
entropy T*S EENTRO = 0.01161191
eigenvalues EBANDS = -5249.82837991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93075932 eV
energy without entropy = -845.94237123 energy(sigma->0) = -845.93462996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4331858E-03 (-0.5457490E-03)
number of electron 560.0000127 magnetization
augmentation part 41.7039187 magnetization
Broyden mixing:
rms(total) = 0.15079E-01 rms(broyden)= 0.15072E-01
rms(prec ) = 0.20314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
3.1803 2.5363 1.1616 1.1616 1.1535 1.1535 0.8775 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78036.16418871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99022990
PAW double counting = 82061.88651445 -81665.34371754
entropy T*S EENTRO = 0.01162642
eigenvalues EBANDS = -5232.14765912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93032614 eV
energy without entropy = -845.94195256 energy(sigma->0) = -845.93420161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3028811E-02 (-0.3544552E-03)
number of electron 560.0000127 magnetization
augmentation part 41.7016462 magnetization
Broyden mixing:
rms(total) = 0.10735E-01 rms(broyden)= 0.10725E-01
rms(prec ) = 0.14141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
3.6419 2.4381 2.4381 1.1374 1.1374 0.9748 0.9748 1.0052 1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78047.37495071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03129231
PAW double counting = 82105.16892794 -81708.62618649
entropy T*S EENTRO = 0.01163279
eigenvalues EBANDS = -5220.98093926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93335495 eV
energy without entropy = -845.94498774 energy(sigma->0) = -845.93723255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5481087E-02 (-0.1559025E-03)
number of electron 560.0000127 magnetization
augmentation part 41.7004198 magnetization
Broyden mixing:
rms(total) = 0.43783E-02 rms(broyden)= 0.43714E-02
rms(prec ) = 0.60486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
5.2251 2.7940 2.4736 1.0841 1.0841 1.1090 1.1090 0.9242 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78059.93938049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06643501
PAW double counting = 82226.37610406 -81829.84065283
entropy T*S EENTRO = 0.01165259
eigenvalues EBANDS = -5208.44986284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93883603 eV
energy without entropy = -845.95048862 energy(sigma->0) = -845.94272023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2437165E-02 (-0.6226206E-04)
number of electron 560.0000127 magnetization
augmentation part 41.6978468 magnetization
Broyden mixing:
rms(total) = 0.40335E-02 rms(broyden)= 0.40315E-02
rms(prec ) = 0.46764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7081
5.5445 2.7731 2.4750 1.0957 1.0957 0.9089 0.9089 1.0236 1.0236 0.9702
0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78064.94714944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07786934
PAW double counting = 82227.10264350 -81830.57282576
entropy T*S EENTRO = 0.01165900
eigenvalues EBANDS = -5203.45033831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94127320 eV
energy without entropy = -845.95293220 energy(sigma->0) = -845.94515953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1003784E-02 (-0.1638856E-04)
number of electron 560.0000127 magnetization
augmentation part 41.6986683 magnetization
Broyden mixing:
rms(total) = 0.24462E-02 rms(broyden)= 0.24451E-02
rms(prec ) = 0.29990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7599
5.9088 2.7563 2.4610 1.4806 1.4806 1.0957 1.0957 0.9662 0.9662 0.9168
0.9954 0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78065.62767866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07104701
PAW double counting = 82214.56662981 -81818.03521351
entropy T*S EENTRO = 0.01165803
eigenvalues EBANDS = -5202.76558813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94227698 eV
energy without entropy = -845.95393502 energy(sigma->0) = -845.94616300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1073564E-02 (-0.4241275E-05)
number of electron 560.0000127 magnetization
augmentation part 41.6987753 magnetization
Broyden mixing:
rms(total) = 0.10946E-02 rms(broyden)= 0.10941E-02
rms(prec ) = 0.15555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
7.2152 3.2230 2.5174 2.3878 0.9622 0.9622 1.1746 1.1746 0.8644 1.0379
1.0379 0.9732 0.9732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78066.25372156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06736083
PAW double counting = 82203.73678517 -81807.20697144
entropy T*S EENTRO = 0.01165824
eigenvalues EBANDS = -5202.13533025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94335055 eV
energy without entropy = -845.95500879 energy(sigma->0) = -845.94723663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.7242952E-03 (-0.3602271E-05)
number of electron 560.0000127 magnetization
augmentation part 41.6989095 magnetization
Broyden mixing:
rms(total) = 0.90628E-03 rms(broyden)= 0.90588E-03
rms(prec ) = 0.10552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
7.3752 3.2542 2.5108 2.4193 1.3356 1.3356 0.9920 0.9920 1.0579 1.0579
1.0770 0.9768 0.9155 0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78066.83419389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06337828
PAW double counting = 82198.97452585 -81802.44602151
entropy T*S EENTRO = 0.01165882
eigenvalues EBANDS = -5201.55029087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94407484 eV
energy without entropy = -845.95573367 energy(sigma->0) = -845.94796112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1282548E-03 (-0.3042433E-05)
number of electron 560.0000127 magnetization
augmentation part 41.6988280 magnetization
Broyden mixing:
rms(total) = 0.73956E-03 rms(broyden)= 0.73852E-03
rms(prec ) = 0.83095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8111
7.5004 3.3383 2.5874 2.4469 1.0361 1.0361 1.2124 1.2124 1.0771 1.0771
0.9466 0.9240 0.9240 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78066.85103336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06477495
PAW double counting = 82198.99821103 -81802.46909067
entropy T*S EENTRO = 0.01165941
eigenvalues EBANDS = -5201.53559292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94420310 eV
energy without entropy = -845.95586251 energy(sigma->0) = -845.94808957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4835695E-04 (-0.4155211E-06)
number of electron 560.0000127 magnetization
augmentation part 41.6989367 magnetization
Broyden mixing:
rms(total) = 0.44768E-03 rms(broyden)= 0.44758E-03
rms(prec ) = 0.52422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
7.6640 3.6249 2.6653 2.4378 1.5735 1.5735 1.1108 1.1108 0.9887 0.9887
1.0844 1.0844 1.0489 0.9299 0.9299 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78066.84007957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06404959
PAW double counting = 82198.12688765 -81801.59734294
entropy T*S EENTRO = 0.01165933
eigenvalues EBANDS = -5201.54629398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94425145 eV
energy without entropy = -845.95591079 energy(sigma->0) = -845.94813790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6207753E-04 (-0.4613639E-06)
number of electron 560.0000127 magnetization
augmentation part 41.6989163 magnetization
Broyden mixing:
rms(total) = 0.22530E-03 rms(broyden)= 0.22498E-03
rms(prec ) = 0.26915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8964
8.1377 4.4365 2.8706 2.4894 1.7221 1.3415 1.3415 1.0253 1.0253 0.9831
0.9831 1.1770 1.0135 1.0135 0.9081 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78066.84276648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06487551
PAW double counting = 82198.70556110 -81802.17547193
entropy T*S EENTRO = 0.01165948
eigenvalues EBANDS = -5201.54503968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94431353 eV
energy without entropy = -845.95597301 energy(sigma->0) = -845.94820002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1693764E-04 (-0.2850038E-06)
number of electron 560.0000127 magnetization
augmentation part 41.6988689 magnetization
Broyden mixing:
rms(total) = 0.25874E-03 rms(broyden)= 0.25861E-03
rms(prec ) = 0.27984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
8.1852 4.5289 2.8688 2.5002 1.7310 1.1263 1.1263 1.3995 1.3995 0.9880
0.9880 1.0722 1.0722 1.1035 0.9780 0.8744 0.8744 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78066.84952869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06545904
PAW double counting = 82198.76913690 -81802.23882179
entropy T*S EENTRO = 0.01165954
eigenvalues EBANDS = -5201.53910394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94433047 eV
energy without entropy = -845.95599001 energy(sigma->0) = -845.94821698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2465749E-05 (-0.1305121E-06)
number of electron 560.0000127 magnetization
augmentation part 41.6988689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.11969747
-Hartree energ DENC = -78066.85066058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06545562
PAW double counting = 82199.12135987 -81802.59107025
entropy T*S EENTRO = 0.01165944
eigenvalues EBANDS = -5201.53794550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94433294 eV
energy without entropy = -845.95599237 energy(sigma->0) = -845.94821942
--------------------------------------------------------------------------------------------------------
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 -90.1693 2 -90.2213 3 -89.9619 4 -89.9907 5 -89.9029
6 -90.2010 7 -90.1912 8 -90.0615 9 -90.1678 10 -89.9765
11 -89.9699 12 -90.2409 13 -90.1907 14 -90.0651 15 -90.3134
16 -90.1993 17 -90.9315 18 -90.0042 19 -90.2026 20 -90.1702
21 -90.1991 22 -90.1078 23 -90.0981 24 -90.3403 25 -89.9885
26 -90.3920 27 -90.1683 28 -91.0521 29 -90.5588 30 -90.3241
31 -90.1930 32 -75.5083 33 -76.1416 34 -76.1016 35 -75.7831
36 -76.5220 37 -75.9567 38 -76.0966 39 -75.6837 40 -76.0704
41 -76.0619 42 -76.0769 43 -75.4881 44 -76.0849 45 -76.0411
46 -76.0899 47 -76.4313 48 -75.5335 49 -75.8414 50 -76.0566
51 -75.9232 52 -76.5055 53 -76.0574 54 -76.1113 55 -75.9834
56 -76.0617 57 -76.1546 58 -76.0606 59 -76.1746 60 -76.0171
61 -75.9808 62 -76.2948 63 -75.5384 64 -76.3332 65 -76.0853
66 -76.6333 67 -76.5680 68 -76.2600 69 -76.0630 70 -76.3234
71 -76.0795 72 -76.1413 73 -76.0614 74 -76.3070 75 -76.1543
76 -76.4022 77 -76.1830 78 -75.9724 79 -75.5628 80 -75.9485
81 -76.0475 82 -76.3113 83 -76.5651 84 -76.0781 85 -76.1053
86 -76.6805 87 -76.0612 88 -76.3081 89 -76.0478 90 -76.2227
91 -76.0694 92 -75.8141 93 -76.0893 94 -76.4364 95 -76.0403
96 -76.1410 97 -75.9968 98 -76.1395 99 -75.8923 100 -75.0918
101 -76.0058 102 -38.9963 103 -40.7479 104 -39.0352 105 -40.7242
106 -39.0078 107 -40.7827 108 -39.0406 109 -40.7833 110 -40.1189
111 -40.0477 112 -40.3520 113 -39.9711 114 -39.9806 115 -39.6153
116 -39.9592 117 -39.5614
E-fermi : -1.6510 XC(G=0): -6.1278 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7472 2.00000
3 -21.6331 2.00000
4 -21.5651 2.00000
5 -21.4903 2.00000
6 -21.4349 2.00000
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250 -3.1442 2.00000
251 -3.1164 2.00000
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253 -3.0762 2.00000
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255 -3.0477 2.00000
256 -3.0366 2.00000
257 -3.0172 2.00000
258 -3.0058 2.00000
259 -2.9809 2.00000
260 -2.9596 2.00000
261 -2.9327 2.00000
262 -2.9270 2.00000
263 -2.8932 2.00000
264 -2.8825 2.00000
265 -2.8157 2.00000
266 -2.7778 2.00000
267 -2.7486 2.00000
268 -2.7371 2.00000
269 -2.7277 2.00000
270 -2.6979 2.00000
271 -2.6880 2.00000
272 -2.6456 2.00000
273 -2.6216 2.00000
274 -2.5845 2.00000
275 -2.5504 2.00000
276 -2.5264 2.00000
277 -2.4950 2.00000
278 -2.4620 2.00000
279 -2.2520 2.00018
280 -1.8212 2.00393
281 2.7186 -0.00000
282 3.0728 -0.00000
283 3.6722 0.00000
284 4.0734 0.00000
285 4.3390 0.00000
286 4.3639 0.00000
287 4.5134 0.00000
288 4.6638 0.00000
289 4.6760 0.00000
290 4.8955 0.00000
291 5.0083 0.00000
292 5.0624 0.00000
293 5.1081 0.00000
294 5.2470 0.00000
295 5.2676 0.00000
296 5.3661 0.00000
297 5.4007 0.00000
298 5.4147 0.00000
299 5.5383 0.00000
300 5.5593 0.00000
301 5.6665 0.00000
302 5.7149 0.00000
303 5.8172 0.00000
304 5.8695 0.00000
305 5.8988 0.00000
306 5.9741 0.00000
307 6.0434 0.00000
308 6.1021 0.00000
309 6.1457 0.00000
310 6.1997 0.00000
311 6.2208 0.00000
312 6.2582 0.00000
313 6.3590 0.00000
314 6.3693 0.00000
315 6.3999 0.00000
316 6.4492 0.00000
317 6.4640 0.00000
318 6.5119 0.00000
319 6.5424 0.00000
320 6.5740 0.00000
321 6.5996 0.00000
322 6.6197 0.00000
323 6.6612 0.00000
324 6.6767 0.00000
325 6.6997 0.00000
326 6.7466 0.00000
327 6.7657 0.00000
328 6.8007 0.00000
329 6.8343 0.00000
330 6.8489 0.00000
331 6.9043 0.00000
332 6.9100 0.00000
333 6.9611 0.00000
334 6.9824 0.00000
335 7.0104 0.00000
336 7.0389 0.00000
337 7.0859 0.00000
338 7.1141 0.00000
339 7.1488 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1004 2.00000
2 -21.6954 2.00000
3 -21.6530 2.00000
4 -21.5937 2.00000
5 -21.5236 2.00000
6 -21.4959 2.00000
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334 7.0049 0.00000
335 7.0097 0.00000
336 7.0424 0.00000
337 7.0657 0.00000
338 7.1170 0.00000
339 7.1617 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
19.194 26.784 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.784 37.380 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.199 0.007 0.075 -0.081 -0.005 -0.033
-7.077 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 57513.02476 57392.42182-68838.51533 -28.54925 345.00398 -113.48454
Hartree 67589.13424 67183.37971-56705.65549 18.70638 341.20771 -17.00681
E(xc) -2610.99584 -2609.49199 -2610.51627 0.71495 -0.16676 -0.23669
Local ************************117655.45633 32.17529 -691.95044 87.29288
n-local -804.61554 -796.27697 -781.85089 -9.86709 -0.98679 -4.35065
augment 337.07543 331.97285 329.14143 -0.18830 0.49016 3.08609
Kinetic 10554.36191 10472.07944 10424.77948 -4.41148 6.53620 46.08147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6102739 -25.4723236 -43.5635330 8.5804823 0.1340692 1.3817555
in kB -11.9634108 -18.3462280 -31.3762703 6.1800206 0.0965622 0.9951978
external PRESSURE = -20.5619697 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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0.920E+02 -.153E+03 -.701E+03 -.104E+03 0.177E+03 0.675E+03 0.118E+02 -.237E+02 0.257E+02 -.270E-03 -.134E-03 0.594E-03
-.107E+03 0.808E+02 -.917E+03 0.918E+02 -.105E+03 0.940E+03 0.156E+02 0.242E+02 -.227E+02 0.417E-03 -.513E-03 0.316E-03
0.146E+03 -.131E+03 -.886E+03 -.169E+03 0.139E+03 0.872E+03 0.223E+02 -.784E+01 0.153E+02 -.296E-04 -.650E-03 0.157E-04
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.553E-04 0.118E-03 0.353E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.130E-03 -.176E-03 0.149E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.568E-04 0.141E-03 0.117E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.126E-03 0.602E-04 0.151E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.646E-04 0.117E-03 0.874E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.792E-06 -.160E-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 0.528E-04 0.112E-03 0.180E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.151E-04 0.456E-04 0.179E-03
-.318E+02 0.406E+02 -.277E+02 0.372E+02 -.439E+02 0.234E+02 -.550E+01 0.325E+01 0.448E+01 0.604E-04 -.285E-04 0.496E-04
0.462E+02 0.540E+02 -.956E+02 -.519E+02 -.585E+02 0.923E+02 0.581E+01 0.458E+01 0.332E+01 -.447E-04 0.853E-04 0.449E-04
0.469E+02 -.785E+02 -.145E+03 -.520E+02 0.853E+02 0.145E+03 0.503E+01 -.666E+01 0.507E+00 0.243E-04 0.222E-05 0.221E-04
-.241E+02 0.751E+02 -.161E+03 0.265E+02 -.827E+02 0.161E+03 -.237E+01 0.768E+01 -.400E+00 -.848E-04 0.188E-04 0.149E-03
0.312E+02 -.368E+01 -.197E+03 -.356E+02 0.111E+01 0.203E+03 0.445E+01 0.258E+01 -.638E+01 -.678E-04 -.624E-04 0.123E-03
-.893E+02 -.365E+02 -.149E+03 0.972E+02 0.404E+02 0.148E+03 -.757E+01 -.385E+01 -.342E-01 0.159E-03 -.512E-04 0.921E-05
-.601E+01 -.217E+02 -.195E+03 0.832E+01 0.220E+02 0.202E+03 -.217E+01 -.557E+00 -.764E+01 0.242E-04 -.108E-03 -.721E-04
0.548E+02 -.634E+02 -.186E+03 -.565E+02 0.657E+02 0.191E+03 0.155E+01 -.251E+01 -.568E+01 0.211E-04 -.106E-03 -.648E-04
-----------------------------------------------------------------------------------------------
-.101E+03 -.743E+02 0.517E+02 0.782E-12 0.270E-12 -.199E-12 0.101E+03 0.744E+02 -.517E+02 0.206E-02 -.467E-02 0.370E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003876 0.093659 0.177965
3.60745 1.20693 7.19747 -0.073976 -0.054683 0.029872
2.96380 0.87135 14.27545 -0.042277 0.018994 0.038726
0.94443 3.87244 3.50819 -0.012582 -0.034944 0.076473
0.87618 3.72096 10.83849 0.102234 0.470735 -0.238687
3.39064 3.61268 5.35788 -0.004915 0.014751 0.021117
3.35098 3.39505 12.58568 -0.125246 0.080488 0.078909
1.22142 6.14950 8.95038 -0.106420 -0.194330 0.308715
3.66488 6.08197 7.18600 -0.023731 0.003595 0.143867
3.14849 5.79117 14.43654 0.142403 0.002516 -0.031077
1.07195 8.73013 3.43572 0.002327 -0.001486 0.073618
0.82611 8.53496 10.86184 0.243884 -0.170350 -0.002543
3.47007 8.49364 5.35472 -0.006274 -0.041063 0.018051
3.33865 8.19638 12.62608 0.013330 -0.200155 0.181924
6.05402 1.68671 9.06180 0.030697 -0.036623 -0.112624
8.43817 0.96283 7.22206 0.077720 -0.015413 -0.001535
7.90257 1.19560 14.46129 0.013285 0.085400 0.008507
5.77992 3.59475 3.48153 0.051966 -0.015416 0.088522
5.81259 4.13731 10.80144 -0.179748 0.813516 -0.092556
8.21829 3.38571 5.37797 0.024628 0.037940 0.019800
8.13926 3.44326 12.56178 -0.055666 -0.005018 0.003179
6.12592 6.61369 9.02469 -0.053847 -0.059113 0.200142
8.50051 5.89070 7.14882 0.066339 0.034764 0.123290
7.88151 6.38766 15.29157 0.382760 0.154160 -0.067109
5.85112 8.47203 3.45956 0.038401 0.000960 0.103769
5.71534 9.01134 10.85393 0.457417 -0.668589 0.699564
8.31669 8.28469 5.30648 -0.000137 0.004954 -0.004854
8.16249 8.32775 12.78072 -0.046412 0.107396 -0.097363
9.39012 3.77995 15.25253 0.013110 -0.148657 -0.077844
5.27134 2.21648 15.28168 -0.204266 -0.340275 -0.363374
5.62497 5.02122 16.76705 0.006665 0.054038 0.445064
0.66226 0.16681 2.42295 -0.010172 -0.009178 -0.019629
0.75887 0.29854 10.27441 -0.102671 0.014017 -0.097108
2.90234 2.36454 6.28998 0.001225 0.032526 -0.014322
2.94578 1.84077 12.95391 -0.017163 -0.182497 -0.004827
1.46938 2.63659 2.52250 0.011089 0.026562 -0.026868
1.48663 2.71351 9.72389 -0.024617 -0.178410 -0.128752
4.03951 4.78911 6.27773 0.020218 -0.099188 -0.056839
3.48296 4.28247 13.96409 -0.129674 0.035822 -0.219660
4.49760 3.02877 4.31449 0.048160 -0.020221 -0.039456
4.33448 3.67200 11.26242 -0.378818 -0.634769 1.238136
2.13493 4.26225 4.55615 -0.060764 0.022661 -0.029723
1.90955 3.96954 12.04066 -0.088429 -0.006004 -0.135845
2.56977 0.70314 8.34894 0.049818 -0.005708 -0.066431
1.47493 0.69791 14.92497 0.025118 0.037176 0.049298
0.10127 1.42851 7.87645 -0.055739 0.019661 -0.076117
8.73409 2.24917 15.42368 0.004503 0.040286 0.023069
0.45962 5.08884 2.57202 -0.005687 0.002367 -0.012806
0.65559 5.15467 10.10537 -0.252656 0.168347 -0.466545
2.96912 7.25033 6.28584 -0.016084 0.073204 -0.058367
3.69030 6.72302 13.20375 -0.131637 -0.062662 0.024626
1.58035 7.44972 2.50044 0.008922 -0.017882 -0.023765
1.36834 7.60243 9.65692 -0.028968 0.095571 -0.033116
4.07443 9.68731 6.28742 0.020151 -0.054725 -0.027692
3.64474 9.20249 13.85927 0.035584 0.117828 0.024580
4.60886 7.90561 4.34981 0.037074 0.003274 -0.024606
4.25067 8.49844 11.33230 0.362361 0.141406 -0.400137
2.24022 9.12930 4.50392 -0.045862 0.024824 -0.025535
1.79121 8.42004 12.17025 -0.032740 0.017905 0.014100
2.66471 5.64461 8.39878 0.078146 0.022220 -0.114174
0.24468 6.27738 7.66230 -0.034074 0.057818 -0.120273
8.96554 5.25224 15.89599 0.006898 -0.122222 0.124529
5.40179 9.64412 2.45033 0.004539 -0.011012 -0.029267
5.57307 0.80063 10.34514 0.080109 -0.043919 0.205446
7.93010 1.91788 6.01076 -0.029719 0.047302 -0.010105
7.63454 1.95490 13.02773 -0.070663 0.005961 0.025818
6.30340 2.32626 2.53849 -0.014699 0.011552 -0.023101
6.38445 3.18246 9.61212 0.073289 -0.082761 0.133336
8.53081 4.35370 6.64493 -0.012121 -0.113148 -0.084846
8.96281 4.18059 13.72829 0.006173 -0.010860 -0.005074
9.46665 3.22759 4.35691 0.078486 -0.024368 -0.050555
9.18737 3.20005 11.41404 1.218003 -0.312648 -1.858297
6.94432 3.96806 4.55966 -0.070226 0.017042 -0.037012
6.85127 4.25484 12.05315 -0.032696 0.004878 -0.035050
7.35881 0.96868 8.43178 -0.068468 0.019449 0.028337
6.47533 1.03571 15.27686 0.212953 0.128849 0.144320
4.91743 1.83061 7.91856 0.042324 0.006712 0.031797
3.85142 1.45970 15.52252 -0.251463 0.008074 0.078218
5.36508 4.78358 2.47861 -0.009184 0.012877 -0.050451
5.69316 5.66081 10.26478 -0.187941 0.080545 -0.373434
8.01512 6.79763 5.89224 -0.033724 0.061274 -0.046595
8.09452 6.98413 13.74532 -0.163151 0.050874 -0.075255
6.34351 7.18914 2.52059 0.008557 0.003632 -0.026768
6.28342 8.11344 9.62901 -0.017285 0.092846 -0.109375
8.63301 9.22321 6.59846 0.007187 -0.051551 -0.032355
8.62285 9.53920 13.91148 -0.222280 -0.008762 0.133749
9.56397 8.15141 4.28599 0.087130 -0.022309 -0.038005
9.09184 8.09275 11.38789 -0.845089 0.267090 1.935237
7.04670 8.88143 4.49138 -0.086099 0.045309 -0.054772
6.72682 8.84060 12.16507 -0.012939 -0.049010 0.000601
7.52852 6.07982 8.43060 -0.002126 -0.015385 -0.057594
6.42366 5.72446 15.49335 0.119932 0.092894 -0.266587
5.03364 6.65883 7.83177 -0.024426 0.016324 -0.096219
4.01588 5.88613 15.85354 -0.637524 0.147629 -0.368404
5.31911 3.47069 16.27593 0.000852 -0.152186 0.197899
5.26985 2.64354 13.68131 0.023285 0.261951 -0.131656
8.08547 7.59515 16.37038 0.222502 0.297999 0.277573
1.17733 3.57207 15.76457 -0.092971 0.030311 0.010676
1.62390 6.31085 14.69775 0.104921 0.031881 0.074690
6.74251 4.71577 17.97451 0.518777 -0.309846 0.007266
4.63362 5.82663 17.91394 -0.227999 0.145616 1.155201
0.96997 1.11061 2.51920 0.001655 -0.016899 -0.003556
1.91101 2.92067 1.70578 0.005976 -0.016091 0.011191
0.89969 5.98315 2.57297 0.006275 0.001640 0.002656
2.01151 7.69841 1.66639 -0.002118 -0.010558 0.028702
5.73694 0.83651 2.53741 0.005035 -0.012025 -0.018729
6.67964 2.59178 1.68331 0.003617 -0.011172 0.012547
5.73957 5.70577 2.54378 0.014269 0.012257 0.001816
6.73312 7.44186 1.66745 0.009379 -0.017297 0.022095
5.97516 2.22188 13.13991 -0.047713 -0.004124 0.116517
0.78807 0.14490 14.50122 0.060576 0.037936 0.001131
7.49087 8.35553 16.28461 -0.045981 0.122623 0.045214
1.44491 2.62703 15.80011 -0.058082 0.116552 -0.027382
1.11635 5.98563 15.46482 0.032779 0.003879 -0.014724
7.59471 5.16543 17.95530 0.305330 0.060205 -0.098505
4.91854 5.88776 18.85483 0.133735 -0.269729 -0.846910
3.76602 6.28237 16.76979 -0.142267 -0.230063 -0.838699
-----------------------------------------------------------------------------------
total drift: 0.063885 0.050542 0.007818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9443329357 eV
energy without entropy= -845.9559923738 energy(sigma->0) = -845.94821942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.502 2.116
4 0.627 0.982 0.503 2.113
5 0.622 0.992 0.525 2.139
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 0.972 0.491 2.088
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.525 2.146
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 2.029
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.948 0.473 2.042
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.598 0.884 0.425 1.907
29 0.622 0.954 0.473 2.049
30 0.621 0.966 0.490 2.076
31 0.594 0.900 0.450 1.945
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.981 0.006 4.223
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 2.995 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.235 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.244
44 1.235 2.991 0.006 4.232
45 1.238 2.971 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.988 0.006 4.230
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 2.953 0.006 4.199
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 4.241
75 1.232 3.004 0.005 4.241
76 1.241 2.947 0.006 4.194
77 1.231 3.005 0.005 4.241
78 1.241 2.976 0.007 4.225
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 2.964 0.004 4.196
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 2.984 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.236 2.983 0.008 4.227
95 1.227 3.001 0.004 4.231
96 1.244 2.983 0.010 4.237
97 1.244 2.962 0.011 4.216
98 1.245 2.955 0.011 4.210
99 1.243 2.962 0.010 4.215
100 1.243 2.962 0.010 4.216
101 1.242 2.954 0.010 4.206
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 0.156 0.006 0.000 0.162
116 0.149 0.005 0.000 0.155
117 0.129 0.006 0.000 0.135
--------------------------------------------------
tot 108.05 239.25 16.06 363.36
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1083.296
User time (sec): 902.727
System time (sec): 180.569
Elapsed time (sec): 1083.614
Maximum memory used (kb): 944828.
Average memory used (kb): N/A
Minor page faults: 308655
Major page faults: 0
Voluntary context switches: 22999