iterations/neb0_image06_iter46_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 11:00:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 39 1.63 43 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 0.593 0.615- 39 1.61 99 1.63 51 1.63 94 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 51 1.61 57 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.811 0.658 0.653- 92 1.63 97 1.65 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 0.837 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.539 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.579 0.514 0.717- 95 1.66 100 1.67 92 1.68 101 1.74 94 2.09
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 0.188 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 0.356 0.439 0.595- 10 1.61 7 1.63
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 0.378 0.690 0.564- 14 1.61 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.919 0.538 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.201 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.110 0.653- 17 1.65 30 1.69
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 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 0.829 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 0.882 0.979 0.594- 17 1.66 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 0.660 0.590 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.601 0.675- 117 1.00 10 1.64 31 2.09
95 0.543 0.355 0.695- 30 1.61 31 1.66
96 0.541 0.274 0.584- 110 0.98 30 1.66
97 0.832 0.782 0.700- 112 0.97 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.169 0.648 0.628- 114 0.97 10 1.63
100 0.695 0.483 0.767- 115 0.97 31 1.67
101 0.470 0.595 0.765- 116 0.98 31 1.74
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 0.859 0.695- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.782 0.532 0.765- 100 0.97
116 0.508 0.604 0.803- 101 0.98
117 0.386 0.641 0.713- 94 1.00
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
0.303459250 0.089513580 0.609434930
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342586640 0.347930610 0.536889260
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323026570 0.593218740 0.615387850
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342734040 0.840585880 0.539331570
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810747750 0.123757870 0.617445530
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834947310 0.353452170 0.536125820
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811325160 0.657528720 0.653069730
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837250410 0.855373480 0.545365820
0.963278850 0.387173350 0.650859990
0.538802520 0.227500490 0.651650860
0.579058140 0.514203830 0.716548050
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302097390 0.188012080 0.552867820
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.355998250 0.439175320 0.595042840
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195604560 0.407383520 0.513560150
0.263719420 0.072158670 0.356370560
0.151317170 0.071872430 0.637285740
0.010392970 0.146599630 0.336202620
0.896382360 0.231004210 0.658492010
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378230300 0.689619630 0.563598620
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374483150 0.945204480 0.591603760
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183866340 0.863883270 0.519621090
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919079770 0.537510950 0.678967590
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782649790 0.200887520 0.556208760
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919904520 0.428945540 0.585903360
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703028460 0.436778610 0.514397490
0.755190000 0.099409530 0.359906590
0.665460310 0.109720960 0.652971900
0.504645980 0.187864810 0.338000330
0.393058740 0.150295880 0.662955700
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828851790 0.717347610 0.586510950
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.882115560 0.978885630 0.594472330
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689991950 0.906831270 0.519218370
0.772605710 0.623934630 0.359856240
0.659987260 0.589998350 0.661658830
0.516571310 0.683355240 0.334295690
0.410999910 0.601279690 0.675041080
0.543491470 0.355424610 0.695235660
0.540569650 0.274285530 0.583581270
0.832201150 0.782197320 0.699730670
0.119971210 0.367343400 0.672964680
0.168616680 0.648336430 0.628157880
0.695334190 0.482932250 0.767263130
0.470232170 0.595449880 0.764997650
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
0.612580210 0.227714140 0.561342470
0.081414980 0.015263100 0.619000160
0.768617480 0.858616690 0.695358580
0.147809370 0.270694830 0.674294530
0.114954170 0.614225340 0.660243020
0.781525310 0.532008300 0.765131450
0.508277880 0.604041630 0.803470170
0.385864880 0.641135750 0.713178190
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
0.30345925 0.08951358 0.60943493
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34258664 0.34793061 0.53688926
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32302657 0.59321874 0.61538785
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34273404 0.84058588 0.53933157
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81074775 0.12375787 0.61744553
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83494731 0.35345217 0.53612582
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81132516 0.65752872 0.65306973
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83725041 0.85537348 0.54536582
0.96327885 0.38717335 0.65085999
0.53880252 0.22750049 0.65165086
0.57905814 0.51420383 0.71654805
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30209739 0.18801208 0.55286782
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35599825 0.43917532 0.59504284
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19560456 0.40738352 0.51356015
0.26371942 0.07215867 0.35637056
0.15131717 0.07187243 0.63728574
0.01039297 0.14659963 0.33620262
0.89638236 0.23100421 0.65849201
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37823030 0.68961963 0.56359862
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37448315 0.94520448 0.59160376
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18386634 0.86388327 0.51962109
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91907977 0.53751095 0.67896759
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78264979 0.20088752 0.55620876
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91990452 0.42894554 0.58590336
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70302846 0.43677861 0.51439749
0.75519000 0.09940953 0.35990659
0.66546031 0.10972096 0.65297190
0.50464598 0.18786481 0.33800033
0.39305874 0.15029588 0.66295570
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82885179 0.71734761 0.58651095
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88211556 0.97888563 0.59447233
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68999195 0.90683127 0.51921837
0.77260571 0.62393463 0.35985624
0.65998726 0.58999835 0.66165883
0.51657131 0.68335524 0.33429569
0.41099991 0.60127969 0.67504108
0.54349147 0.35542461 0.69523566
0.54056965 0.27428553 0.58358127
0.83220115 0.78219732 0.69973067
0.11997121 0.36734340 0.67296468
0.16861668 0.64833643 0.62815788
0.69533419 0.48293225 0.76726313
0.47023217 0.59544988 0.76499765
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
0.61258021 0.22771414 0.56134247
0.08141498 0.01526310 0.61900016
0.76861748 0.85861669 0.69535858
0.14780937 0.27069483 0.67429453
0.11495417 0.61422534 0.66024302
0.78152531 0.53200830 0.76513145
0.50827788 0.60404163 0.80347017
0.38586488 0.64113575 0.71317819
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95700404 0.87224897 14.27764652
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33827385 3.39034720 12.57806978
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14767427 5.78051323 14.41710963
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33971016 8.19093780 12.63528744
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.90018552 1.20593629 14.46531629
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13599377 3.44415105 12.56018415
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90581198 6.40717026 15.29990865
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15843592 8.33503291 12.77665591
9.38649736 3.77274102 15.24813957
5.25026417 2.21683757 15.26666782
5.64252781 5.01056666 16.78705842
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94373364 1.83204987 12.95241037
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46896087 4.27946485 13.94047324
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90603343 3.96967538 12.03152285
2.56976642 0.70313717 8.34893544
1.47448293 0.70034796 14.93012639
0.10127243 1.42851371 7.87644740
8.73463656 2.25097894 15.42694009
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68559708 6.71987435 13.20380812
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64908365 9.21037492 13.85990358
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79165245 8.41795503 12.17351662
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95580738 5.23767870 15.90663543
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62639000 1.95751228 13.03068084
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96384401 4.17978260 13.72635643
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85053428 4.25611054 12.05113979
7.35881302 0.96867827 8.43177642
6.48445821 1.06915614 15.29761672
4.91743192 1.83061483 7.91856357
3.83009014 1.46453115 15.53151399
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07659707 6.99006466 13.74059085
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.59561629 9.53857482 13.92710752
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72350236 8.83645408 12.16408182
7.52851727 6.07981869 8.43059684
6.43112706 5.74913272 15.50113134
5.03363615 6.65883213 7.83177245
4.00491464 5.85906171 15.81464641
5.29595480 3.46337114 16.28775857
5.26748365 2.67272598 13.67195525
8.10923431 7.62198099 16.39306622
1.16903786 3.57951164 15.76600117
1.64305489 6.31759764 14.71628180
6.77555885 4.70584638 17.97519509
4.58209274 5.80225417 17.92212014
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
5.96917759 2.21891945 13.15095176
0.79333362 0.14872853 14.50173767
7.48965468 8.36663578 16.29063830
1.44030180 2.63773705 15.79715647
1.12015022 5.98520827 15.46796219
7.61543271 5.18405912 17.92525477
4.95282231 5.88597494 18.82344203
3.75999087 6.24743191 16.70811042
--------------------------------------------------------------------------------------------------------
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 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4239957E+04 (-0.2386263E+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 = 46024.69563524
-Hartree energ DENC = -76131.40731889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31453417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01112588
eigenvalues EBANDS = -1926.69499134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.95664971 eV
energy without entropy = 4239.96777559 energy(sigma->0) = 4239.96035834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4668217E+04 (-0.4571463E+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 = 46024.69563524
-Hartree energ DENC = -76131.40731889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31453417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01851013
eigenvalues EBANDS = -6594.94149308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.26021602 eV
energy without entropy = -428.27872615 energy(sigma->0) = -428.26638606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140666E+03 (-0.5118252E+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 = 46024.69563524
-Hartree energ DENC = -76131.40731889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31453417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02762760
eigenvalues EBANDS = -7109.01716174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.32676721 eV
energy without entropy = -942.35439481 energy(sigma->0) = -942.33597641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1227014E+02 (-0.1222417E+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 = 46024.69563524
-Hartree energ DENC = -76131.40731889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31453417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02808318
eigenvalues EBANDS = -7121.28776166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.59691156 eV
energy without entropy = -954.62499473 energy(sigma->0) = -954.60627262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3968245E+00 (-0.3962739E+00)
number of electron 560.0000309 magnetization
augmentation part 51.9029381 magnetization
Broyden mixing:
rms(total) = 0.81139E+01 rms(broyden)= 0.81084E+01
rms(prec ) = 0.84259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -76131.40731889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31453417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02754811
eigenvalues EBANDS = -7121.68405106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.99373603 eV
energy without entropy = -955.02128413 energy(sigma->0) = -955.00291873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079988E+03 (-0.4699807E+02)
number of electron 560.0000269 magnetization
augmentation part 42.2715984 magnetization
Broyden mixing:
rms(total) = 0.37527E+01 rms(broyden)= 0.37504E+01
rms(prec ) = 0.37857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -77446.56115290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09360206
PAW double counting = 45847.80801756 -45451.17484444
entropy T*S EENTRO = 0.01358858
eigenvalues EBANDS = -5758.58697274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99495564 eV
energy without entropy = -847.00854422 energy(sigma->0) = -846.99948517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4671389E+00 (-0.1458845E+01)
number of electron 560.0000268 magnetization
augmentation part 41.5798352 magnetization
Broyden mixing:
rms(total) = 0.14576E+01 rms(broyden)= 0.14573E+01
rms(prec ) = 0.14859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.2768 1.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -77662.63441466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23059891
PAW double counting = 65416.30254215 -65019.37138573
entropy T*S EENTRO = 0.01173649
eigenvalues EBANDS = -5553.47970013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52781673 eV
energy without entropy = -846.53955322 energy(sigma->0) = -846.53172890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3530659E+00 (-0.9645015E-01)
number of electron 560.0000269 magnetization
augmentation part 41.7971895 magnetization
Broyden mixing:
rms(total) = 0.59611E+00 rms(broyden)= 0.59609E+00
rms(prec ) = 0.61405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
1.0857 1.0857 2.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -77766.67169637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14167102
PAW double counting = 75338.44549473 -74941.56023782
entropy T*S EENTRO = 0.01171557
eigenvalues EBANDS = -5452.95450417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17475079 eV
energy without entropy = -846.18646637 energy(sigma->0) = -846.17865599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7044637E-01 (-0.4262735E-01)
number of electron 560.0000269 magnetization
augmentation part 41.7205058 magnetization
Broyden mixing:
rms(total) = 0.86617E-01 rms(broyden)= 0.86573E-01
rms(prec ) = 0.99346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.5167 1.0370 1.0370 1.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -77901.91494744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09989932
PAW double counting = 83221.51005475 -82825.19967402
entropy T*S EENTRO = 0.01175378
eigenvalues EBANDS = -5323.02419705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10430443 eV
energy without entropy = -846.11605820 energy(sigma->0) = -846.10822235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4569030E-02 (-0.6747890E-02)
number of electron 560.0000269 magnetization
augmentation part 41.6786496 magnetization
Broyden mixing:
rms(total) = 0.57453E-01 rms(broyden)= 0.57424E-01
rms(prec ) = 0.68245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
2.5559 1.7055 1.0284 1.0284 0.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -77929.26327435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63878598
PAW double counting = 82742.19354548 -82345.84125315
entropy T*S EENTRO = 0.01172917
eigenvalues EBANDS = -5296.25207475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09973540 eV
energy without entropy = -846.11146456 energy(sigma->0) = -846.10364512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6265028E-02 (-0.6759546E-03)
number of electron 560.0000269 magnetization
augmentation part 41.6915320 magnetization
Broyden mixing:
rms(total) = 0.31357E-01 rms(broyden)= 0.31353E-01
rms(prec ) = 0.43188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
2.4863 2.3122 1.0283 1.0283 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -77944.46810533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77593441
PAW double counting = 82523.39815139 -82126.95655935
entropy T*S EENTRO = 0.01177939
eigenvalues EBANDS = -5281.26747712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09347037 eV
energy without entropy = -846.10524976 energy(sigma->0) = -846.09739683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5731111E-02 (-0.7289141E-03)
number of electron 560.0000269 magnetization
augmentation part 41.6925383 magnetization
Broyden mixing:
rms(total) = 0.12384E-01 rms(broyden)= 0.12371E-01
rms(prec ) = 0.23703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
2.9683 2.5123 1.1554 1.1554 0.9047 0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -77966.88007829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92841039
PAW double counting = 82205.68788996 -81809.17570597
entropy T*S EENTRO = 0.01197148
eigenvalues EBANDS = -5259.07303307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08773926 eV
energy without entropy = -846.09971074 energy(sigma->0) = -846.09172975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.2333991E-03 (-0.5142168E-03)
number of electron 560.0000269 magnetization
augmentation part 41.6978977 magnetization
Broyden mixing:
rms(total) = 0.14689E-01 rms(broyden)= 0.14682E-01
rms(prec ) = 0.19760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
3.1714 2.5379 1.1839 1.1839 1.1571 1.1571 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -77984.78951384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01920819
PAW double counting = 82123.41746524 -81726.85613857
entropy T*S EENTRO = 0.01220763
eigenvalues EBANDS = -5241.30354075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08750586 eV
energy without entropy = -846.09971348 energy(sigma->0) = -846.09157507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3296594E-02 (-0.3497785E-03)
number of electron 560.0000269 magnetization
augmentation part 41.6955856 magnetization
Broyden mixing:
rms(total) = 0.99538E-02 rms(broyden)= 0.99433E-02
rms(prec ) = 0.13273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
3.7069 2.4466 2.4466 1.1693 1.1693 0.9081 1.0235 1.0214 1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -77996.02011933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05865565
PAW double counting = 82179.45972674 -81782.90068313
entropy T*S EENTRO = 0.01234993
eigenvalues EBANDS = -5230.11353855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09080245 eV
energy without entropy = -846.10315238 energy(sigma->0) = -846.09491910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5256840E-02 (-0.1593608E-03)
number of electron 560.0000269 magnetization
augmentation part 41.6944124 magnetization
Broyden mixing:
rms(total) = 0.45047E-02 rms(broyden)= 0.44975E-02
rms(prec ) = 0.60030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7736
5.2644 2.7995 2.4680 1.0867 1.0867 1.1204 1.1204 0.8995 0.9452 0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -78008.25995379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09380432
PAW double counting = 82290.07921824 -81893.52688203
entropy T*S EENTRO = 0.01270840
eigenvalues EBANDS = -5217.90776066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09605929 eV
energy without entropy = -846.10876769 energy(sigma->0) = -846.10029542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2146930E-02 (-0.5818659E-04)
number of electron 560.0000269 magnetization
augmentation part 41.6921818 magnetization
Broyden mixing:
rms(total) = 0.38579E-02 rms(broyden)= 0.38558E-02
rms(prec ) = 0.44909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
5.5593 2.7788 2.4698 1.0029 1.0029 1.1309 1.1309 1.0195 1.0195 0.8688
0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -78012.81985466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10154659
PAW double counting = 82288.00202147 -81891.45442098
entropy T*S EENTRO = 0.01285753
eigenvalues EBANDS = -5213.35316241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09820622 eV
energy without entropy = -846.11106376 energy(sigma->0) = -846.10249207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9454361E-03 (-0.1863057E-04)
number of electron 560.0000269 magnetization
augmentation part 41.6929536 magnetization
Broyden mixing:
rms(total) = 0.25192E-02 rms(broyden)= 0.25181E-02
rms(prec ) = 0.30514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7498
5.8581 2.7618 2.4564 1.4388 1.4388 1.1055 1.1055 0.9560 0.9587 0.9587
0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -78013.54298871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09563951
PAW double counting = 82275.99484666 -81879.44571637
entropy T*S EENTRO = 0.01288843
eigenvalues EBANDS = -5212.62662742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09915166 eV
energy without entropy = -846.11204009 energy(sigma->0) = -846.10344780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1002698E-02 (-0.4114256E-05)
number of electron 560.0000269 magnetization
augmentation part 41.6930209 magnetization
Broyden mixing:
rms(total) = 0.10673E-02 rms(broyden)= 0.10666E-02
rms(prec ) = 0.15400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
7.2772 3.2421 2.5352 2.3837 0.9538 0.9538 1.1751 1.1751 1.0444 1.0444
0.8650 0.9745 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -78014.26913530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09265275
PAW double counting = 82266.25436789 -81869.70678043
entropy T*S EENTRO = 0.01295399
eigenvalues EBANDS = -5211.89701949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10015436 eV
energy without entropy = -846.11310834 energy(sigma->0) = -846.10447235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.6958399E-03 (-0.3703165E-05)
number of electron 560.0000269 magnetization
augmentation part 41.6932190 magnetization
Broyden mixing:
rms(total) = 0.89439E-03 rms(broyden)= 0.89380E-03
rms(prec ) = 0.10554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
7.3702 3.2265 2.5236 2.3971 1.2832 1.2832 0.9730 0.9730 1.1420 1.0727
1.0727 0.9804 0.9035 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -78014.99380843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08856555
PAW double counting = 82261.79014983 -81865.24354157
entropy T*S EENTRO = 0.01304406
eigenvalues EBANDS = -5211.16806587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10085020 eV
energy without entropy = -846.11389426 energy(sigma->0) = -846.10519822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1045296E-03 (-0.2813888E-05)
number of electron 560.0000269 magnetization
augmentation part 41.6931795 magnetization
Broyden mixing:
rms(total) = 0.64652E-03 rms(broyden)= 0.64535E-03
rms(prec ) = 0.76816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8005
7.4719 3.3024 2.6054 2.4178 1.0986 1.0986 1.1000 1.1000 1.0477 0.8886
0.8886 0.9801 0.9801 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -78015.04433968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08971468
PAW double counting = 82261.75069121 -81865.20343912
entropy T*S EENTRO = 0.01309173
eigenvalues EBANDS = -5211.11947978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10095473 eV
energy without entropy = -846.11404646 energy(sigma->0) = -846.10531864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5412616E-04 (-0.3729443E-06)
number of electron 560.0000269 magnetization
augmentation part 41.6932687 magnetization
Broyden mixing:
rms(total) = 0.39062E-03 rms(broyden)= 0.39048E-03
rms(prec ) = 0.50334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8867
7.8763 3.7455 2.7607 2.4098 1.5841 1.5841 1.1109 1.1109 0.9868 0.9868
1.1304 1.0738 1.0738 0.9364 0.9364 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -78015.06905735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08926146
PAW double counting = 82261.03782842 -81864.49016932
entropy T*S EENTRO = 0.01310125
eigenvalues EBANDS = -5211.09477955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10100885 eV
energy without entropy = -846.11411010 energy(sigma->0) = -846.10537594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.7401632E-04 (-0.5536188E-06)
number of electron 560.0000269 magnetization
augmentation part 41.6932351 magnetization
Broyden mixing:
rms(total) = 0.27294E-03 rms(broyden)= 0.27255E-03
rms(prec ) = 0.32786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8952
8.1827 4.3814 2.8839 2.4834 1.8636 0.9777 0.9777 1.0019 1.0019 1.2754
1.2754 1.1917 1.0210 1.0210 0.8803 0.8803 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -78015.15848676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09042111
PAW double counting = 82261.75371842 -81865.20533982
entropy T*S EENTRO = 0.01314769
eigenvalues EBANDS = -5211.00734974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10108287 eV
energy without entropy = -846.11423056 energy(sigma->0) = -846.10546543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8968738E-05 (-0.3170593E-06)
number of electron 560.0000269 magnetization
augmentation part 41.6932351 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.69563524
-Hartree energ DENC = -78015.18687663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09078452
PAW double counting = 82261.66056040 -81865.11206257
entropy T*S EENTRO = 0.01317542
eigenvalues EBANDS = -5210.97947921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10109184 eV
energy without entropy = -846.11426725 energy(sigma->0) = -846.10548364
--------------------------------------------------------------------------------------------------------
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 -90.1899 2 -90.2304 3 -89.9903 4 -89.9884 5 -89.9182
6 -90.2041 7 -90.2069 8 -90.0775 9 -90.1755 10 -89.8910
11 -89.9674 12 -90.2817 13 -90.1938 14 -90.1157 15 -90.3255
16 -90.2096 17 -90.9411 18 -90.0020 19 -90.2097 20 -90.1738
21 -90.2433 22 -90.1168 23 -90.1064 24 -90.4150 25 -89.9863
26 -90.3969 27 -90.1717 28 -91.0888 29 -90.5557 30 -90.3591
31 -90.2538 32 -75.5035 33 -76.1744 34 -76.1078 35 -75.8387
36 -76.5165 37 -75.9776 38 -76.1018 39 -75.7364 40 -76.0708
41 -76.0525 42 -76.0774 43 -75.5792 44 -76.0987 45 -76.1109
46 -76.1047 47 -76.4908 48 -75.5289 49 -75.8567 50 -76.0622
51 -76.0099 52 -76.4996 53 -76.0822 54 -76.1171 55 -76.0260
56 -76.0619 57 -76.1335 58 -76.0610 59 -76.1904 60 -76.0288
61 -75.9919 62 -76.3253 63 -75.5338 64 -76.3479 65 -76.0919
66 -76.6939 67 -76.5631 68 -76.2706 69 -76.0696 70 -76.3675
71 -76.0803 72 -76.1703 73 -76.0620 74 -76.3332 75 -76.1673
76 -76.4148 77 -76.1931 78 -76.0506 79 -75.5579 80 -75.9563
81 -76.0526 82 -76.3446 83 -76.5599 84 -76.0877 85 -76.1127
86 -76.7114 87 -76.0617 88 -76.3673 89 -76.0483 90 -76.2690
91 -76.0795 92 -75.7271 93 -76.0969 94 -76.3692 95 -75.9670
96 -76.2228 97 -76.0314 98 -76.1599 99 -75.8775 100 -75.2872
101 -75.9518 102 -38.9912 103 -40.7408 104 -39.0301 105 -40.7166
106 -39.0031 107 -40.7765 108 -39.0354 109 -40.7768 110 -40.1807
111 -40.1507 112 -40.3153 113 -40.0238 114 -40.0063 115 -39.7071
116 -39.9725 117 -39.7676
E-fermi : -1.8638 XC(G=0): -6.1275 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.1564 2.00000
251 -3.1394 2.00000
252 -3.1208 2.00000
253 -3.1026 2.00000
254 -3.0654 2.00000
255 -3.0605 2.00000
256 -3.0396 2.00000
257 -3.0253 2.00000
258 -3.0219 2.00000
259 -3.0059 2.00000
260 -2.9714 2.00000
261 -2.9593 2.00000
262 -2.9473 2.00000
263 -2.9223 2.00000
264 -2.9018 2.00000
265 -2.8245 2.00000
266 -2.7983 2.00000
267 -2.7679 2.00000
268 -2.7546 2.00000
269 -2.7517 2.00000
270 -2.7037 2.00000
271 -2.6951 2.00000
272 -2.6392 2.00000
273 -2.6207 2.00000
274 -2.5925 2.00000
275 -2.5591 2.00001
276 -2.5346 2.00002
277 -2.5206 2.00003
278 -2.4609 2.00020
279 -2.3206 2.00575
280 -2.0334 2.00259
281 2.7048 -0.00000
282 3.0792 -0.00000
283 3.6724 0.00000
284 4.1025 0.00000
285 4.3499 0.00000
286 4.3759 0.00000
287 4.5073 0.00000
288 4.6466 0.00000
289 4.6949 0.00000
290 4.9003 0.00000
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292 5.0739 0.00000
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294 5.2450 0.00000
295 5.2696 0.00000
296 5.3629 0.00000
297 5.3936 0.00000
298 5.4320 0.00000
299 5.5695 0.00000
300 5.5774 0.00000
301 5.6647 0.00000
302 5.7100 0.00000
303 5.8191 0.00000
304 5.8654 0.00000
305 5.9036 0.00000
306 5.9806 0.00000
307 6.0326 0.00000
308 6.0795 0.00000
309 6.1589 0.00000
310 6.2022 0.00000
311 6.2208 0.00000
312 6.2623 0.00000
313 6.3443 0.00000
314 6.3602 0.00000
315 6.3867 0.00000
316 6.4308 0.00000
317 6.4594 0.00000
318 6.5044 0.00000
319 6.5183 0.00000
320 6.5784 0.00000
321 6.5962 0.00000
322 6.6198 0.00000
323 6.6345 0.00000
324 6.6696 0.00000
325 6.7036 0.00000
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327 6.7645 0.00000
328 6.7938 0.00000
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331 6.8886 0.00000
332 6.9099 0.00000
333 6.9362 0.00000
334 6.9648 0.00000
335 7.0065 0.00000
336 7.0184 0.00000
337 7.0629 0.00000
338 7.0894 0.00000
339 7.1250 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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4 -21.6002 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.196 26.787 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.787 37.385 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.900 -0.001 0.000
-0.002 -0.002 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.900
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.009 0.074 -0.081 -0.006 -0.033
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0.198 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.009 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 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 57477.24739 57338.80837-68791.54860 -20.99608 332.44312 -99.90738
Hartree 67545.70702 67125.27680-56655.67530 23.22310 333.81948 -11.63531
E(xc) -2611.06323 -2609.55390 -2610.62302 0.74437 -0.16316 -0.27337
Local ************************117557.80363 20.38923 -671.83565 70.30601
n-local -804.30442 -796.17672 -781.19190 -9.94660 -1.33062 -3.79672
augment 336.95847 331.86296 329.06458 -0.21303 0.48323 3.03009
Kinetic 10554.17377 10472.04567 10425.96070 -4.79931 6.78301 45.56022
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1230057 -25.5026143 -42.6127078 8.4016655 0.1994197 3.2835406
in kB -11.6124600 -18.3680447 -30.6914464 6.0512293 0.1436304 2.3649426
external PRESSURE = -20.2239837 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
-----------------------------------------------------------------------------------------------
0.479E+01 0.111E+02 0.733E+02 -.434E+01 -.102E+02 -.730E+02 -.454E+00 -.754E+00 -.963E-01 -.168E-04 -.747E-04 -.249E-03
0.231E+01 0.779E+01 0.231E+03 -.245E+01 -.758E+01 -.231E+03 0.705E-01 -.271E+00 -.375E+00 -.370E-04 -.111E-03 0.229E-03
0.407E+02 0.578E+02 -.456E+03 -.407E+02 -.588E+02 0.456E+03 -.786E-01 0.945E+00 -.170E+00 0.254E-03 -.145E-03 0.758E-03
0.225E+01 -.920E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.140E+01 0.376E-03 -.373E-03 0.584E-03
0.184E+02 -.416E+00 -.764E+02 -.157E+02 0.152E+01 0.771E+02 -.286E+01 -.660E+00 -.115E+01 -.452E-03 -.144E-03 -.302E-03
0.817E+01 0.284E+00 0.375E+03 -.798E+01 -.110E+00 -.375E+03 -.192E+00 -.157E+00 0.230E+00 -.216E-03 0.616E-05 0.643E-03
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0.295E-01 -.295E-01 0.747E+02 -.147E+00 -.151E+00 -.743E+02 0.111E-01 -.259E-01 -.346E-01 0.272E-04 0.694E-04 -.280E-03
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0.321E+02 -.616E+02 -.438E+03 -.334E+02 0.611E+02 0.438E+03 0.127E+01 0.518E+00 0.344E+00 0.493E-03 0.170E-03 0.208E-02
0.303E+01 -.144E+02 0.509E+03 -.327E+01 0.171E+02 -.511E+03 0.246E+00 -.262E+01 0.155E+01 0.376E-03 -.710E-06 0.465E-03
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0.823E+02 0.912E+02 -.859E+03 -.853E+02 -.751E+02 0.890E+03 0.300E+01 -.160E+02 -.306E+02 -.595E-03 0.108E-04 0.121E-02
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0.895E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.379E-03 -.110E-03 0.766E-03
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.138E-03 0.217E-04 0.112E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.104E-03 0.190E-03 0.667E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.265E-04 -.138E-03 -.153E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.125E-03 0.249E-03 0.144E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.249E-04 0.254E-04 0.484E-04
-.314E+02 0.432E+02 -.297E+02 0.368E+02 -.466E+02 0.254E+02 -.546E+01 0.349E+01 0.431E+01 -.409E-08 0.106E-03 0.322E-03
0.469E+02 0.545E+02 -.944E+02 -.528E+02 -.592E+02 0.910E+02 0.584E+01 0.463E+01 0.340E+01 -.326E-03 -.153E-03 0.965E-04
0.487E+02 -.761E+02 -.144E+03 -.538E+02 0.825E+02 0.143E+03 0.513E+01 -.638E+01 0.630E+00 -.236E-03 0.523E-04 0.218E-03
-.246E+02 0.753E+02 -.161E+03 0.270E+02 -.830E+02 0.161E+03 -.242E+01 0.773E+01 -.373E+00 -.111E-03 0.466E-04 0.488E-03
0.333E+02 -.316E+01 -.196E+03 -.378E+02 0.460E+00 0.202E+03 0.459E+01 0.265E+01 -.630E+01 -.201E-03 -.130E-03 0.551E-03
-.869E+02 -.390E+02 -.147E+03 0.944E+02 0.430E+02 0.147E+03 -.735E+01 -.403E+01 0.238E+00 -.289E-03 -.261E-03 0.109E-03
-.134E+02 -.242E+02 -.194E+03 0.164E+02 0.248E+02 0.201E+03 -.298E+01 -.739E+00 -.755E+01 0.702E-04 -.253E-03 -.529E-03
0.526E+02 -.638E+02 -.190E+03 -.547E+02 0.666E+02 0.196E+03 0.167E+01 -.275E+01 -.637E+01 0.271E-03 -.252E-03 0.356E-03
-----------------------------------------------------------------------------------------------
-.103E+03 -.755E+02 0.601E+02 0.125E-11 -.213E-12 -.105E-11 0.104E+03 0.756E+02 -.601E+02 0.424E-02 -.156E-02 0.842E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.003249 0.100838 0.152161
3.60745 1.20693 7.19747 -0.071052 -0.054169 0.018662
2.95700 0.87225 14.27765 -0.001896 -0.038164 -0.003037
0.94443 3.87244 3.50819 -0.012133 -0.034188 0.065784
0.87618 3.72096 10.83849 -0.122893 0.441138 -0.508826
3.39064 3.61268 5.35788 -0.004858 0.016125 0.010968
3.33827 3.39035 12.57807 0.103372 -0.094356 -0.151347
1.22142 6.14950 8.95038 -0.107111 -0.205937 0.294006
3.66488 6.08197 7.18600 -0.020279 0.004646 0.135085
3.14767 5.78051 14.41711 -0.077513 -0.002525 0.150186
1.07195 8.73013 3.43572 0.002904 -0.001488 0.062827
0.82611 8.53496 10.86184 0.341149 -0.178142 0.040320
3.47007 8.49364 5.35472 -0.006358 -0.041104 0.007889
3.33971 8.19094 12.63529 0.051033 0.097550 -0.131837
6.05402 1.68671 9.06180 0.026928 -0.030913 -0.119259
8.43817 0.96283 7.22206 0.073195 -0.016603 -0.014696
7.90019 1.20594 14.46532 -0.084984 0.005789 0.052946
5.77992 3.59475 3.48153 0.051632 -0.014432 0.078224
5.81259 4.13731 10.80144 -0.257305 0.805377 -0.127575
8.21829 3.38571 5.37797 0.024329 0.040220 0.008996
8.13599 3.44415 12.56018 -0.004945 0.002988 -0.007665
6.12592 6.61369 9.02469 -0.059800 -0.059441 0.198936
8.50051 5.89070 7.14882 0.062981 0.033871 0.114092
7.90581 6.40717 15.29991 -0.110905 0.063381 0.148553
5.85112 8.47203 3.45956 0.038010 0.001005 0.093686
5.71534 9.01134 10.85393 0.364792 -0.684641 0.649660
8.31669 8.28469 5.30648 -0.000650 0.005100 -0.016214
8.15844 8.33503 12.77666 -0.040788 0.035239 0.045356
9.38650 3.77274 15.24814 -0.026110 0.087875 0.024388
5.25026 2.21684 15.26667 0.004670 0.043529 0.131956
5.64253 5.01057 16.78706 -0.339114 0.131922 -0.003376
0.66226 0.16681 2.42295 -0.010180 -0.009777 -0.016045
0.75887 0.29854 10.27441 -0.106557 0.002629 -0.075337
2.90234 2.36454 6.28998 0.000764 0.029871 -0.009211
2.94373 1.83205 12.95241 -0.019831 -0.009400 -0.092779
1.46938 2.63659 2.52250 0.010535 0.028069 -0.023491
1.48663 2.71351 9.72389 -0.027588 -0.188735 -0.129777
4.03951 4.78911 6.27773 0.019858 -0.096998 -0.052776
3.46896 4.27946 13.94047 -0.101976 -0.067407 -0.073360
4.49760 3.02877 4.31449 0.045863 -0.020146 -0.034850
4.33448 3.67200 11.26242 -0.447801 -0.659315 1.222189
2.13493 4.26225 4.55615 -0.058509 0.022572 -0.025108
1.90603 3.96968 12.03152 -0.021990 0.009520 0.030449
2.56977 0.70314 8.34894 0.042677 -0.005466 -0.058312
1.47448 0.70035 14.93013 -0.076326 0.035330 0.077535
0.10127 1.42851 7.87645 -0.051428 0.019147 -0.067340
8.73464 2.25098 15.42694 0.066287 -0.012327 0.015339
0.45962 5.08884 2.57202 -0.005721 0.001418 -0.009039
0.65559 5.15467 10.10537 -0.261293 0.176148 -0.472508
2.96912 7.25033 6.28584 -0.016733 0.071441 -0.054080
3.68560 6.71987 13.20381 -0.000524 0.027311 -0.208422
1.58035 7.44972 2.50044 0.008180 -0.016125 -0.020159
1.36834 7.60243 9.65692 -0.036998 0.108426 -0.015466
4.07443 9.68731 6.28742 0.019684 -0.051568 -0.022912
3.64908 9.21037 13.85990 0.031160 -0.035657 -0.004648
4.60886 7.90561 4.34981 0.034834 0.003644 -0.020082
4.25067 8.49844 11.33230 0.244540 0.088068 -0.211505
2.24022 9.12930 4.50392 -0.043545 0.025136 -0.020600
1.79165 8.41796 12.17352 -0.039342 0.019471 -0.004436
2.66471 5.64461 8.39878 0.072822 0.023393 -0.108175
0.24468 6.27738 7.66230 -0.030345 0.060207 -0.114843
8.95581 5.23768 15.90664 0.041600 0.117278 0.032103
5.40179 9.64412 2.45033 0.004924 -0.011535 -0.025787
5.57307 0.80063 10.34514 0.089125 -0.040875 0.209413
7.93010 1.91788 6.01076 -0.028831 0.044618 -0.004626
7.62639 1.95751 13.03068 -0.026802 0.041152 -0.014658
6.30340 2.32626 2.53849 -0.014865 0.012876 -0.020196
6.38445 3.18246 9.61212 0.079472 -0.086570 0.132350
8.53081 4.35370 6.64493 -0.011278 -0.110893 -0.080518
8.96384 4.17978 13.72636 -0.005611 -0.010194 -0.041389
9.46665 3.22759 4.35691 0.075687 -0.024880 -0.045651
9.18737 3.20005 11.41404 1.163140 -0.333817 -1.812710
6.94432 3.96806 4.55966 -0.067565 0.016866 -0.032138
6.85053 4.25611 12.05114 0.000451 0.027534 -0.012906
7.35881 0.96868 8.43178 -0.067453 0.019094 0.032630
6.48446 1.06916 15.29762 -0.116193 0.046861 0.003986
4.91743 1.83061 7.91856 0.043503 0.006398 0.035152
3.83009 1.46453 15.53151 -0.034180 0.043347 -0.081188
5.36508 4.78358 2.47861 -0.008632 0.011902 -0.046446
5.69316 5.66081 10.26478 -0.188935 0.085368 -0.378129
8.01512 6.79763 5.89224 -0.033088 0.059744 -0.042341
8.07660 6.99006 13.74059 0.006280 0.035000 0.091957
6.34351 7.18914 2.52059 0.008453 0.005299 -0.023604
6.28342 8.11344 9.62901 -0.008475 0.095924 -0.114819
8.63301 9.22321 6.59846 0.008108 -0.047769 -0.025918
8.59562 9.53857 13.92711 -0.067732 -0.047159 0.022301
9.56397 8.15141 4.28599 0.084242 -0.022410 -0.032973
9.09184 8.09275 11.38789 -0.866516 0.309238 1.958179
7.04670 8.88143 4.49138 -0.083395 0.045593 -0.049893
6.72350 8.83645 12.16408 -0.049763 0.024175 -0.036871
7.52852 6.07982 8.43060 -0.000752 -0.014695 -0.054914
6.43113 5.74913 15.50113 0.114205 -0.004411 0.150719
5.03364 6.65883 7.83177 -0.023820 0.016808 -0.094891
4.00491 5.85906 15.81465 -0.053639 0.018209 -0.107850
5.29595 3.46337 16.28776 0.169179 -0.026948 0.093622
5.26748 2.67273 13.67196 0.021401 0.001902 0.092545
8.10923 7.62198 16.39307 0.101996 0.077753 -0.087126
1.16904 3.57951 15.76600 0.024647 0.037454 -0.001363
1.64305 6.31760 14.71628 -0.223632 0.121677 -0.069792
6.77556 4.70585 17.97520 0.394316 -0.077686 0.006552
4.58209 5.80225 17.92212 0.572022 -0.338048 0.383244
0.96997 1.11061 2.51920 0.001690 -0.016315 -0.004929
1.91101 2.92067 1.70578 0.005918 -0.015756 0.009128
0.89969 5.98315 2.57297 0.006479 0.002354 0.001091
2.01151 7.69841 1.66639 -0.002096 -0.010649 0.026452
5.73694 0.83651 2.53741 0.004896 -0.011579 -0.020016
6.67964 2.59178 1.68331 0.003312 -0.010876 0.010971
5.73957 5.70577 2.54378 0.014066 0.012691 0.000351
6.73312 7.44186 1.66745 0.008989 -0.017201 0.020401
5.96918 2.21892 13.15095 -0.051844 0.038988 0.020653
0.79333 0.14873 14.50174 -0.044394 -0.026182 -0.016497
7.48965 8.36664 16.29064 0.093765 -0.015332 0.078103
1.44030 2.63774 15.79716 0.009604 0.030390 0.002186
1.12015 5.98521 15.46796 0.078504 -0.042597 0.022723
7.61543 5.18406 17.92525 0.186510 -0.021820 -0.050628
4.95282 5.88597 18.82344 0.019086 -0.159058 -0.385953
3.75999 6.24743 16.70811 -0.396147 0.099396 -0.421190
-----------------------------------------------------------------------------------
total drift: 0.071289 0.012348 0.046511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1010918372 eV
energy without entropy= -846.1142672538 energy(sigma->0) = -846.10548364
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.990 0.507 2.128
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.476 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.994 0.514 2.136
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.522 2.139
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.934 0.458 2.010
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.598 0.885 0.426 1.910
29 0.624 0.961 0.479 2.064
30 0.621 0.960 0.483 2.064
31 0.595 0.883 0.429 1.906
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 2.982 0.006 4.223
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.237 2.965 0.006 4.208
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 1.236 2.996 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
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 1.243 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 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.950 0.006 4.196
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.240 2.969 0.006 4.215
93 1.231 3.007 0.005 4.242
94 1.236 3.000 0.008 4.243
95 1.227 2.992 0.004 4.223
96 1.245 2.978 0.010 4.234
97 1.245 2.949 0.011 4.205
98 1.245 2.957 0.011 4.214
99 1.241 2.969 0.010 4.220
100 1.244 2.956 0.011 4.211
101 1.245 2.941 0.010 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.152 0.006 0.000 0.158
117 0.136 0.006 0.000 0.142
--------------------------------------------------
tot 108.07 239.26 16.07 363.40
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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): 1068.002
User time (sec): 881.714
System time (sec): 186.289
Elapsed time (sec): 1068.104
Maximum memory used (kb): 945328.
Average memory used (kb): N/A
Minor page faults: 281204
Major page faults: 0
Voluntary context switches: 21500