./iterations/neb0_image06_iter60_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 16:21:05
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 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 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 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.66
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 0.322 0.593 0.615- 39 1.61 51 1.64 99 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 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- 57 1.61 51 1.62 55 1.63 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 0.809 0.125 0.618- 66 1.65 76 1.65 47 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 0.354 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 0.812 0.659 0.654- 92 1.63 97 1.64 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 0.836 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.67
31 0.577 0.514 0.716- 95 1.66 92 1.68 100 1.68 101 1.72 94 2.07
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 0.186 0.552- 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 0.353 0.438 0.594- 10 1.61 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 1.66
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.638- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.659- 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 0.689 0.562- 14 1.62 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 3 1.63 14 1.63
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 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.920 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 0.782 0.201 0.556- 21 1.64 17 1.65
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 0.664 0.111 0.653- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.151 0.662- 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 0.719 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 0.880 0.979 0.595- 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 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.589 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 1.66 31 2.07
95 0.547 0.353 0.696- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.98 30 1.66
97 0.836 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.63
99 0.168 0.651 0.628- 114 0.98 10 1.64
100 0.699 0.484 0.766- 115 0.97 31 1.68
101 0.470 0.587 0.766- 116 0.96 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.612 0.228 0.562- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.117 0.613 0.661- 99 0.98
115 0.785 0.532 0.763- 100 0.97
116 0.513 0.604 0.802- 101 0.96
117 0.380 0.645 0.712- 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
0.302399240 0.088935760 0.609241790
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342778020 0.346076000 0.535861140
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322260490 0.592799330 0.614923700
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342946020 0.841103270 0.538905720
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.809435880 0.124577640 0.617816130
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834773740 0.353597790 0.536065430
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812330000 0.659348890 0.653843300
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836473780 0.855793670 0.545589400
0.962825670 0.388563740 0.651040430
0.537938080 0.227264740 0.652007830
0.577228090 0.514072780 0.716248370
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301679790 0.186286060 0.552102560
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.353387130 0.438063660 0.594234450
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195271830 0.407156260 0.513546180
0.263719420 0.072158670 0.356370560
0.150092970 0.072257630 0.637628100
0.010392970 0.146599630 0.336202620
0.897468690 0.230957760 0.658564320
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377767850 0.688795930 0.562499720
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.375077480 0.944910840 0.591597420
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183521620 0.864255160 0.519650320
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920479110 0.539426780 0.679242060
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781860820 0.201383100 0.556345780
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920044200 0.428930250 0.585797560
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702997110 0.437337550 0.514245970
0.755190000 0.099409530 0.359906590
0.664160860 0.110788510 0.653285680
0.504645980 0.187864810 0.338000330
0.391464340 0.151303250 0.662453320
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828868620 0.718590730 0.587162750
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879573300 0.978779040 0.595004090
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689380000 0.907124590 0.519080940
0.772605710 0.623934630 0.359856240
0.662225150 0.589485150 0.662171310
0.516571310 0.683355240 0.334295690
0.410629510 0.600613150 0.675288370
0.547150940 0.353370290 0.696110530
0.540555490 0.275225480 0.584146100
0.835618090 0.784730490 0.699604310
0.120017840 0.368474680 0.672930630
0.167808370 0.650714780 0.628180880
0.698642690 0.484189570 0.765787380
0.470110480 0.587143550 0.766191880
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
0.611637200 0.228306050 0.561636050
0.080847510 0.015191270 0.618993520
0.770274070 0.859620400 0.696112810
0.147809790 0.271728130 0.674230610
0.117259290 0.613090490 0.660661480
0.785468270 0.531749040 0.763360580
0.513207850 0.604341030 0.802271870
0.380464740 0.644510470 0.711953250
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
0.30239924 0.08893576 0.60924179
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34277802 0.34607600 0.53586114
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32226049 0.59279933 0.61492370
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34294602 0.84110327 0.53890572
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80943588 0.12457764 0.61781613
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83477374 0.35359779 0.53606543
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81233000 0.65934889 0.65384330
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83647378 0.85579367 0.54558940
0.96282567 0.38856374 0.65104043
0.53793808 0.22726474 0.65200783
0.57722809 0.51407278 0.71624837
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30167979 0.18628606 0.55210256
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35338713 0.43806366 0.59423445
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19527183 0.40715626 0.51354618
0.26371942 0.07215867 0.35637056
0.15009297 0.07225763 0.63762810
0.01039297 0.14659963 0.33620262
0.89746869 0.23095776 0.65856432
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37776785 0.68879593 0.56249972
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37507748 0.94491084 0.59159742
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18352162 0.86425516 0.51965032
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92047911 0.53942678 0.67924206
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78186082 0.20138310 0.55634578
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92004420 0.42893025 0.58579756
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70299711 0.43733755 0.51424597
0.75519000 0.09940953 0.35990659
0.66416086 0.11078851 0.65328568
0.50464598 0.18786481 0.33800033
0.39146434 0.15130325 0.66245332
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82886862 0.71859073 0.58716275
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87957330 0.97877904 0.59500409
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68938000 0.90712459 0.51908094
0.77260571 0.62393463 0.35985624
0.66222515 0.58948515 0.66217131
0.51657131 0.68335524 0.33429569
0.41062951 0.60061315 0.67528837
0.54715094 0.35337029 0.69611053
0.54055549 0.27522548 0.58414610
0.83561809 0.78473049 0.69960431
0.12001784 0.36847468 0.67293063
0.16780837 0.65071478 0.62818088
0.69864269 0.48418957 0.76578738
0.47011048 0.58714355 0.76619188
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
0.61163720 0.22830605 0.56163605
0.08084751 0.01519127 0.61899352
0.77027407 0.85962040 0.69611281
0.14780979 0.27172813 0.67423061
0.11725929 0.61309049 0.66066148
0.78546827 0.53174904 0.76336058
0.51320785 0.60434103 0.80227187
0.38046474 0.64451047 0.71195325
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94667496 0.86661850 14.27312170
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34013872 3.37227529 12.55398331
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14020934 5.77642637 14.40623567
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34177576 8.19597942 12.62531076
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88740223 1.21392439 14.47399859
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13430245 3.44557002 12.55876935
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91560347 6.42490658 15.31803160
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15086818 8.33912737 12.78189387
9.38208143 3.78628942 15.25236686
5.24184079 2.21454035 15.27503080
5.62469522 5.00928967 16.78003761
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93966441 1.81523098 12.93448210
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.44351728 4.26863248 13.92153454
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90279120 3.96746089 12.03119557
2.56976642 0.70313717 8.34893544
1.46255393 0.70410147 14.93814709
0.10127243 1.42851371 7.87644740
8.74522211 2.25052632 15.42863415
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68109082 6.71184796 13.17806344
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65487499 9.20751360 13.85975504
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78829339 8.42157884 12.17420141
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96944300 5.25634716 15.91306562
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61870203 1.96234137 13.03389090
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96520510 4.17963361 13.72387778
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85022880 4.26155704 12.04759003
7.35881302 0.96867827 8.43177642
6.47179595 1.07955869 15.30496786
4.91743192 1.83061483 7.91856357
3.81455380 1.47434729 15.51974440
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07676107 7.00217802 13.75586101
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57084370 9.53753618 13.93956542
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71753932 8.83931228 12.16086216
7.52851727 6.07981869 8.43059684
6.45293377 5.74413194 15.51313756
5.03363615 6.65883213 7.83177245
4.00130535 5.85256673 15.82043984
5.33161385 3.44335318 16.30825474
5.26734567 2.68188515 13.68518790
8.14253007 7.64666501 16.39010590
1.16949224 3.59053519 15.76520346
1.63517846 6.34077305 14.71682064
6.80779794 4.71809811 17.94062169
4.58090695 5.72131464 17.95009818
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
5.95998860 2.22468721 13.15782966
0.78780401 0.14802860 14.50158211
7.50579703 8.37641626 16.30830816
1.44030589 2.64780585 15.79565898
1.14261204 5.97414992 15.47776574
7.65385417 5.18153281 17.88376739
5.00086152 5.88889239 18.79536864
3.70737018 6.28031626 16.67941292
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.4239186E+04 (-0.2386235E+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 = 46000.24382979
-Hartree energ DENC = -76107.94315319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23330640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00724091
eigenvalues EBANDS = -1926.40075881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.18589968 eV
energy without entropy = 4239.19314059 energy(sigma->0) = 4239.18831331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667626E+04 (-0.4570682E+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 = 46000.24382979
-Hartree energ DENC = -76107.94315319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23330640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02421378
eigenvalues EBANDS = -6594.05847939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.44036621 eV
energy without entropy = -428.46457998 energy(sigma->0) = -428.44843747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140215E+03 (-0.5117849E+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 = 46000.24382979
-Hartree energ DENC = -76107.94315319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23330640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02227681
eigenvalues EBANDS = -7108.07807600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.46189978 eV
energy without entropy = -942.48417660 energy(sigma->0) = -942.46932539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1225537E+02 (-0.1220992E+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 = 46000.24382979
-Hartree energ DENC = -76107.94315319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23330640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02254391
eigenvalues EBANDS = -7120.33370888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.71726557 eV
energy without entropy = -954.73980948 energy(sigma->0) = -954.72478020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3960689E+00 (-0.3955322E+00)
number of electron 560.0000131 magnetization
augmentation part 51.9022053 magnetization
Broyden mixing:
rms(total) = 0.81112E+01 rms(broyden)= 0.81056E+01
rms(prec ) = 0.84233E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -76107.94315319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23330640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02218122
eigenvalues EBANDS = -7120.72941505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.11333443 eV
energy without entropy = -955.13551565 energy(sigma->0) = -955.12072817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080385E+03 (-0.4700593E+02)
number of electron 560.0000114 magnetization
augmentation part 42.2672815 magnetization
Broyden mixing:
rms(total) = 0.37501E+01 rms(broyden)= 0.37478E+01
rms(prec ) = 0.37831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77421.61786718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.02237260
PAW double counting = 45829.72354852 -45433.07887528
entropy T*S EENTRO = 0.01174527
eigenvalues EBANDS = -5759.09677354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07484884 eV
energy without entropy = -847.08659411 energy(sigma->0) = -847.07876393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4669636E+00 (-0.1461542E+01)
number of electron 560.0000113 magnetization
augmentation part 41.5794651 magnetization
Broyden mixing:
rms(total) = 0.14572E+01 rms(broyden)= 0.14570E+01
rms(prec ) = 0.14856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77636.31687078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14430111
PAW double counting = 65362.56186970 -64965.60693613
entropy T*S EENTRO = 0.01160108
eigenvalues EBANDS = -5555.36285102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60788527 eV
energy without entropy = -846.61948634 energy(sigma->0) = -846.61175229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3542775E+00 (-0.9655719E-01)
number of electron 560.0000113 magnetization
augmentation part 41.7947877 magnetization
Broyden mixing:
rms(total) = 0.59760E+00 rms(broyden)= 0.59758E+00
rms(prec ) = 0.61550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
1.0837 1.0837 2.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77739.36993386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05358377
PAW double counting = 75245.72983374 -74848.82959277
entropy T*S EENTRO = 0.01160127
eigenvalues EBANDS = -5455.81010065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25360773 eV
energy without entropy = -846.26520900 energy(sigma->0) = -846.25747482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6895401E-01 (-0.4247281E-01)
number of electron 560.0000114 magnetization
augmentation part 41.7195861 magnetization
Broyden mixing:
rms(total) = 0.86594E-01 rms(broyden)= 0.86549E-01
rms(prec ) = 0.99237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
2.5158 1.0377 1.0377 1.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77872.95703413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98556927
PAW double counting = 83119.11044749 -82722.77698231
entropy T*S EENTRO = 0.01160040
eigenvalues EBANDS = -5327.51925522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18465372 eV
energy without entropy = -846.19625412 energy(sigma->0) = -846.18852052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3713017E-02 (-0.7046386E-02)
number of electron 560.0000113 magnetization
augmentation part 41.6758284 magnetization
Broyden mixing:
rms(total) = 0.57527E-01 rms(broyden)= 0.57495E-01
rms(prec ) = 0.68061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.5577 1.6886 1.0247 1.0247 0.6881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77900.75576256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55935584
PAW double counting = 82664.52342292 -82268.14929081
entropy T*S EENTRO = 0.01159988
eigenvalues EBANDS = -5300.33126675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18094070 eV
energy without entropy = -846.19254059 energy(sigma->0) = -846.18480733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5457150E-02 (-0.6797219E-03)
number of electron 560.0000113 magnetization
augmentation part 41.6896872 magnetization
Broyden mixing:
rms(total) = 0.32155E-01 rms(broyden)= 0.32152E-01
rms(prec ) = 0.43617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
2.4855 2.2908 1.0342 1.0342 1.0272 1.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77915.05963074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68682905
PAW double counting = 82461.72177097 -82065.25920180
entropy T*S EENTRO = 0.01160022
eigenvalues EBANDS = -5286.23785202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17548355 eV
energy without entropy = -846.18708377 energy(sigma->0) = -846.17935029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5026574E-02 (-0.7787136E-03)
number of electron 560.0000113 magnetization
augmentation part 41.6901005 magnetization
Broyden mixing:
rms(total) = 0.12554E-01 rms(broyden)= 0.12540E-01
rms(prec ) = 0.23571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
2.9335 2.5141 1.1462 1.1462 0.9048 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77937.18766011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84235527
PAW double counting = 82135.73774283 -81739.20493104
entropy T*S EENTRO = 0.01160112
eigenvalues EBANDS = -5264.33056582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17045698 eV
energy without entropy = -846.18205809 energy(sigma->0) = -846.17432402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.8796487E-06 (-0.4836825E-03)
number of electron 560.0000113 magnetization
augmentation part 41.6956632 magnetization
Broyden mixing:
rms(total) = 0.14714E-01 rms(broyden)= 0.14708E-01
rms(prec ) = 0.19832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
3.1570 2.5361 1.1616 1.1616 1.1475 1.1475 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77953.93575919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92726039
PAW double counting = 82049.73561349 -81653.15248767
entropy T*S EENTRO = 0.01160202
eigenvalues EBANDS = -5247.71768591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17045610 eV
energy without entropy = -846.18205812 energy(sigma->0) = -846.17432344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3082586E-02 (-0.3313115E-03)
number of electron 560.0000113 magnetization
augmentation part 41.6938910 magnetization
Broyden mixing:
rms(total) = 0.10267E-01 rms(broyden)= 0.10257E-01
rms(prec ) = 0.13637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
3.6446 2.4462 2.4462 1.1225 1.1225 0.9706 0.9706 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77964.69203049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96636786
PAW double counting = 82096.76291650 -81700.17840273
entropy T*S EENTRO = 0.01160236
eigenvalues EBANDS = -5237.00499297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17353869 eV
energy without entropy = -846.18514105 energy(sigma->0) = -846.17740614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5248892E-02 (-0.1420066E-03)
number of electron 560.0000113 magnetization
augmentation part 41.6926191 magnetization
Broyden mixing:
rms(total) = 0.40390E-02 rms(broyden)= 0.40326E-02
rms(prec ) = 0.57416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7550
5.1471 2.7925 2.4787 1.0783 1.0783 1.1077 1.1077 0.9242 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77976.79134357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00201254
PAW double counting = 82212.61590205 -81816.03940494
entropy T*S EENTRO = 0.01160363
eigenvalues EBANDS = -5224.93855807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17878758 eV
energy without entropy = -846.19039121 energy(sigma->0) = -846.18265546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2271815E-02 (-0.6228022E-04)
number of electron 560.0000113 magnetization
augmentation part 41.6901122 magnetization
Broyden mixing:
rms(total) = 0.38167E-02 rms(broyden)= 0.38146E-02
rms(prec ) = 0.44737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
5.4298 2.7685 2.4789 1.0067 1.0067 1.0908 1.0908 0.9186 0.9186 0.9417
0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77981.60405444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01285435
PAW double counting = 82213.22112496 -81816.65000441
entropy T*S EENTRO = 0.01160409
eigenvalues EBANDS = -5220.13358473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18105939 eV
energy without entropy = -846.19266349 energy(sigma->0) = -846.18492742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9704963E-03 (-0.1392888E-04)
number of electron 560.0000113 magnetization
augmentation part 41.6908982 magnetization
Broyden mixing:
rms(total) = 0.23703E-02 rms(broyden)= 0.23694E-02
rms(prec ) = 0.29357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
5.8483 2.7549 2.4646 1.4955 1.4955 1.1091 1.1091 0.9703 0.9703 0.9229
0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77982.28382519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00622696
PAW double counting = 82200.30487654 -81803.73200922
entropy T*S EENTRO = 0.01160406
eigenvalues EBANDS = -5219.44990382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18202989 eV
energy without entropy = -846.19363395 energy(sigma->0) = -846.18589791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1113730E-02 (-0.4824235E-05)
number of electron 560.0000113 magnetization
augmentation part 41.6909531 magnetization
Broyden mixing:
rms(total) = 0.10805E-02 rms(broyden)= 0.10798E-02
rms(prec ) = 0.15142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
7.1389 3.1911 2.5183 2.3398 0.9589 0.9589 1.1752 1.1752 1.0046 1.0046
1.0072 1.0072 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77983.08275902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00303121
PAW double counting = 82189.50130930 -81792.92985090
entropy T*S EENTRO = 0.01160409
eigenvalues EBANDS = -5218.64747907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18314362 eV
energy without entropy = -846.19474771 energy(sigma->0) = -846.18701165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6363915E-03 (-0.3142961E-05)
number of electron 560.0000113 magnetization
augmentation part 41.6911262 magnetization
Broyden mixing:
rms(total) = 0.92082E-03 rms(broyden)= 0.92049E-03
rms(prec ) = 0.10765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8643
7.3109 3.2400 2.4926 2.4561 1.3110 1.3110 0.9944 0.9944 1.0540 1.0540
1.0862 0.9678 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77983.64282621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99910819
PAW double counting = 82185.96895930 -81789.39853723
entropy T*S EENTRO = 0.01160419
eigenvalues EBANDS = -5218.08308902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18378001 eV
energy without entropy = -846.19538420 energy(sigma->0) = -846.18764807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1412766E-03 (-0.2725917E-05)
number of electron 560.0000113 magnetization
augmentation part 41.6910698 magnetization
Broyden mixing:
rms(total) = 0.69303E-03 rms(broyden)= 0.69209E-03
rms(prec ) = 0.78746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8301
7.4968 3.3433 2.6294 2.4429 1.1857 1.1857 1.1040 1.1040 0.9601 0.9171
0.9171 1.1152 1.1152 0.9679 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77983.67718958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00027852
PAW double counting = 82184.96069211 -81788.38979556
entropy T*S EENTRO = 0.01160427
eigenvalues EBANDS = -5218.05051181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18392129 eV
energy without entropy = -846.19552555 energy(sigma->0) = -846.18778938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6049605E-04 (-0.4955201E-06)
number of electron 560.0000113 magnetization
augmentation part 41.6911993 magnetization
Broyden mixing:
rms(total) = 0.37503E-03 rms(broyden)= 0.37484E-03
rms(prec ) = 0.45042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
7.7974 3.8285 2.7195 2.4611 1.5412 1.5412 1.1255 1.1255 0.9911 0.9911
1.0861 1.0861 1.0774 0.8639 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77983.68173006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99965090
PAW double counting = 82184.42596003 -81787.85444609
entropy T*S EENTRO = 0.01160426
eigenvalues EBANDS = -5218.04602160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18398178 eV
energy without entropy = -846.19558604 energy(sigma->0) = -846.18784987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5376295E-04 (-0.4391001E-06)
number of electron 560.0000113 magnetization
augmentation part 41.6911371 magnetization
Broyden mixing:
rms(total) = 0.23962E-03 rms(broyden)= 0.23939E-03
rms(prec ) = 0.27598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
8.1298 4.4005 2.8671 2.4904 1.7210 1.3425 1.3425 1.0499 1.0499 0.9793
0.9793 1.1548 1.0344 1.0344 0.9087 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77983.71037419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00076399
PAW double counting = 82184.94950194 -81788.37766782
entropy T*S EENTRO = 0.01160428
eigenvalues EBANDS = -5218.01886453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18403555 eV
energy without entropy = -846.19563983 energy(sigma->0) = -846.18790364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1080003E-04 (-0.2414499E-06)
number of electron 560.0000113 magnetization
augmentation part 41.6910788 magnetization
Broyden mixing:
rms(total) = 0.26499E-03 rms(broyden)= 0.26491E-03
rms(prec ) = 0.28592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8894
8.1418 4.6461 2.9148 2.5104 2.0448 1.1782 1.1782 1.3449 1.3449 0.9882
0.9882 1.0571 1.0571 1.0493 1.0493 0.8609 0.8609 0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77983.71997121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00145914
PAW double counting = 82185.29922858 -81788.72725245
entropy T*S EENTRO = 0.01160429
eigenvalues EBANDS = -5218.01011547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18404635 eV
energy without entropy = -846.19565063 energy(sigma->0) = -846.18791444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3345973E-05 (-0.1108270E-06)
number of electron 560.0000113 magnetization
augmentation part 41.6910788 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.24382979
-Hartree energ DENC = -77983.71515219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00149374
PAW double counting = 82185.77203570 -81789.20002370
entropy T*S EENTRO = 0.01160429
eigenvalues EBANDS = -5218.01500832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18404969 eV
energy without entropy = -846.19565398 energy(sigma->0) = -846.18791779
--------------------------------------------------------------------------------------------------------
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 -90.2098 2 -90.2497 3 -90.0581 4 -89.9893 5 -89.9238
6 -90.2140 7 -90.2541 8 -90.0978 9 -90.1935 10 -90.0567
11 -89.9685 12 -90.2883 13 -90.2036 14 -90.1514 15 -90.3561
16 -90.2262 17 -90.9463 18 -90.0026 19 -90.2683 20 -90.1827
21 -90.2601 22 -90.1430 23 -90.1223 24 -90.3800 25 -89.9873
26 -90.4267 27 -90.1803 28 -91.1056 29 -90.5692 30 -90.3264
31 -90.1828 32 -75.5010 33 -76.1888 34 -76.1224 35 -75.8938
36 -76.5131 37 -76.0041 38 -76.1162 39 -75.7365 40 -76.0759
41 -76.1925 42 -76.0831 43 -75.5944 44 -76.1216 45 -76.1472
46 -76.1226 47 -76.4529 48 -75.5258 49 -75.8766 50 -76.0761
51 -76.0276 52 -76.4964 53 -76.1048 54 -76.1316 55 -76.0805
56 -76.0673 57 -76.2097 58 -76.0668 59 -76.2200 60 -76.0515
61 -76.0096 62 -76.3145 63 -75.5313 64 -76.3827 65 -76.1042
66 -76.6947 67 -76.5593 68 -76.3115 69 -76.0829 70 -76.3591
71 -76.0849 72 -76.1837 73 -76.0673 74 -76.3660 75 -76.1901
76 -76.4459 77 -76.2189 78 -76.0978 79 -75.5540 80 -75.9901
81 -76.0644 82 -76.3097 83 -76.5563 84 -76.1152 85 -76.1257
86 -76.6864 87 -76.0662 88 -76.3539 89 -76.0536 90 -76.3116
91 -76.1002 92 -75.6893 93 -76.1187 94 -76.6728 95 -75.9476
96 -76.2281 97 -76.0592 98 -76.1436 99 -75.9395 100 -75.0089
101 -75.8505 102 -38.9884 103 -40.7348 104 -39.0269 105 -40.7110
106 -39.0001 107 -40.7701 108 -39.0315 109 -40.7708 110 -40.2129
111 -40.1538 112 -40.3733 113 -40.0015 114 -39.9982 115 -39.4948
116 -40.1246 117 -40.0151
E-fermi : -1.6638 XC(G=0): -6.1286 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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2 -21.7800 2.00000
3 -21.6897 2.00000
4 -21.5873 2.00000
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258 -3.0340 2.00000
259 -3.0067 2.00000
260 -2.9764 2.00000
261 -2.9712 2.00000
262 -2.9583 2.00000
263 -2.9273 2.00000
264 -2.9218 2.00000
265 -2.8360 2.00000
266 -2.8250 2.00000
267 -2.7812 2.00000
268 -2.7697 2.00000
269 -2.7684 2.00000
270 -2.7229 2.00000
271 -2.6960 2.00000
272 -2.6310 2.00000
273 -2.6037 2.00000
274 -2.5985 2.00000
275 -2.5544 2.00000
276 -2.5268 2.00000
277 -2.5084 2.00000
278 -2.4629 2.00000
279 -2.3593 2.00001
280 -1.8342 2.00451
281 2.6995 -0.00000
282 3.0840 -0.00000
283 3.6714 0.00000
284 4.1021 0.00000
285 4.3600 0.00000
286 4.3877 0.00000
287 4.4829 0.00000
288 4.6248 0.00000
289 4.7128 0.00000
290 4.8724 0.00000
291 4.9708 0.00000
292 5.0857 0.00000
293 5.1703 0.00000
294 5.2387 0.00000
295 5.2678 0.00000
296 5.3577 0.00000
297 5.3815 0.00000
298 5.4412 0.00000
299 5.5506 0.00000
300 5.5630 0.00000
301 5.6684 0.00000
302 5.7326 0.00000
303 5.7734 0.00000
304 5.8837 0.00000
305 5.9022 0.00000
306 5.9713 0.00000
307 6.0210 0.00000
308 6.0678 0.00000
309 6.1503 0.00000
310 6.2048 0.00000
311 6.2216 0.00000
312 6.2542 0.00000
313 6.3379 0.00000
314 6.3522 0.00000
315 6.3736 0.00000
316 6.4152 0.00000
317 6.4456 0.00000
318 6.4861 0.00000
319 6.5048 0.00000
320 6.5556 0.00000
321 6.5807 0.00000
322 6.6174 0.00000
323 6.6252 0.00000
324 6.6677 0.00000
325 6.7014 0.00000
326 6.7154 0.00000
327 6.7590 0.00000
328 6.7829 0.00000
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330 6.8444 0.00000
331 6.8639 0.00000
332 6.8934 0.00000
333 6.9149 0.00000
334 6.9582 0.00000
335 6.9893 0.00000
336 6.9996 0.00000
337 7.0561 0.00000
338 7.0836 0.00000
339 7.1078 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7614 2.00000
3 -21.6910 2.00000
4 -21.6185 2.00000
5 -21.5448 2.00000
6 -21.5252 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
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.389 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000
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-0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.076 -0.081 -0.006 -0.033
-7.078 3.882 -0.117 -0.005 -0.042 0.047 0.003 0.019
0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.118 0.021 5.976 0.046 -0.009 -1.965
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-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 57472.75271 57313.57755-68786.27482 -9.68692 339.75019 -124.59677
Hartree 67525.33107 67090.17389-56631.76324 28.72985 330.95914 -26.39810
E(xc) -2610.94203 -2609.42190 -2610.58706 0.76008 -0.14918 -0.28315
Local ************************117526.33071 4.58512 -672.96448 109.02527
n-local -804.32769 -796.53758 -781.75345 -9.78385 -0.83951 -4.56670
augment 336.83117 331.80361 329.28242 -0.28920 0.24500 3.12565
Kinetic 10551.78170 10470.09209 10428.98340 -6.05109 3.19936 47.11019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8680194 -26.6886496 -42.1848568 8.2639853 0.2005197 3.4163838
in kB -12.1490499 -19.2222767 -30.3832903 5.9520663 0.1444226 2.4606219
external PRESSURE = -20.5848723 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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-.106E+03 0.733E+02 -.919E+03 0.921E+02 -.983E+02 0.942E+03 0.139E+02 0.250E+02 -.228E+02 0.393E-03 -.328E-03 0.431E-03
0.160E+03 -.111E+03 -.874E+03 -.191E+03 0.113E+03 0.861E+03 0.309E+02 -.215E+01 0.129E+02 -.981E-04 -.514E-03 0.195E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.551E-04 0.121E-03 0.855E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.897E-04 -.129E-03 0.612E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.612E-04 0.127E-03 0.631E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.864E-04 0.463E-04 0.686E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.671E-04 0.126E-03 0.453E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.406E-05 -.119E-03 0.606E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.562E-04 0.117E-03 0.109E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.198E-04 0.384E-04 0.788E-04
-.310E+02 0.433E+02 -.292E+02 0.365E+02 -.468E+02 0.249E+02 -.543E+01 0.354E+01 0.439E+01 0.119E-03 -.691E-04 0.212E-04
0.462E+02 0.546E+02 -.935E+02 -.520E+02 -.592E+02 0.901E+02 0.575E+01 0.464E+01 0.344E+01 0.172E-04 0.120E-03 0.126E-03
0.508E+02 -.752E+02 -.146E+03 -.561E+02 0.816E+02 0.145E+03 0.532E+01 -.632E+01 0.468E+00 0.848E-04 -.528E-04 0.604E-04
-.248E+02 0.751E+02 -.160E+03 0.272E+02 -.828E+02 0.161E+03 -.241E+01 0.772E+01 -.367E+00 -.995E-04 0.602E-04 0.177E-03
0.304E+02 -.698E+00 -.196E+03 -.347E+02 -.215E+01 0.202E+03 0.428E+01 0.290E+01 -.628E+01 -.368E-04 -.222E-04 0.114E-03
-.871E+02 -.379E+02 -.148E+03 0.947E+02 0.418E+02 0.147E+03 -.745E+01 -.391E+01 0.287E+00 0.172E-03 -.197E-04 0.331E-04
-.191E+02 -.325E+02 -.194E+03 0.233E+02 0.339E+02 0.202E+03 -.371E+01 -.158E+01 -.778E+01 0.358E-04 -.765E-04 0.717E-05
0.523E+02 -.667E+02 -.192E+03 -.544E+02 0.696E+02 0.198E+03 0.200E+01 -.307E+01 -.636E+01 0.169E-04 -.893E-04 -.416E-04
-----------------------------------------------------------------------------------------------
-.975E+02 -.778E+02 0.630E+02 0.256E-12 -.384E-12 0.469E-11 0.975E+02 0.778E+02 -.630E+02 0.231E-02 -.424E-02 0.341E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.009721 0.089439 0.148338
3.60745 1.20693 7.19747 -0.076041 -0.057393 0.000294
2.94667 0.86662 14.27312 -0.055907 -0.006826 -0.042242
0.94443 3.87244 3.50819 -0.012269 -0.034031 0.050694
0.87618 3.72096 10.83849 -0.220699 0.432380 -0.572385
3.39064 3.61268 5.35788 -0.005662 0.016565 -0.005498
3.34014 3.37228 12.55398 -0.211377 0.073754 0.386610
1.22142 6.14950 8.95038 -0.115237 -0.207113 0.290690
3.66488 6.08197 7.18600 -0.022157 0.005024 0.119328
3.14021 5.77643 14.40624 -0.133060 -0.000826 -0.206180
1.07195 8.73013 3.43572 0.002949 -0.002261 0.048570
0.82611 8.53496 10.86184 0.252107 -0.166535 0.023071
3.47007 8.49364 5.35472 -0.007039 -0.041823 -0.007538
3.34178 8.19598 12.62531 -0.130504 -0.087155 0.167571
6.05402 1.68671 9.06180 0.035962 -0.047968 -0.142940
8.43817 0.96283 7.22206 0.077223 -0.018914 -0.028244
7.88740 1.21392 14.47400 0.062623 0.014836 0.018637
5.77992 3.59475 3.48153 0.052447 -0.013800 0.062087
5.81259 4.13731 10.80144 -0.182255 0.854074 -0.216430
8.21829 3.38571 5.37797 0.024715 0.041682 -0.005508
8.13430 3.44557 12.55877 0.001137 0.009050 0.051827
6.12592 6.61369 9.02469 -0.053278 -0.057705 0.181538
8.50051 5.89070 7.14882 0.063842 0.032873 0.102087
7.91560 6.42491 15.31803 -0.120125 -0.076001 -0.019561
5.85112 8.47203 3.45956 0.038899 0.000064 0.078893
5.71534 9.01134 10.85393 0.344988 -0.657404 0.530959
8.31669 8.28469 5.30648 -0.000406 0.006046 -0.029736
8.15087 8.33913 12.78189 0.038850 0.000537 0.002604
9.38208 3.78629 15.25237 0.033510 -0.064196 -0.001063
5.24184 2.21454 15.27503 -0.001207 0.177677 0.082092
5.62470 5.00929 16.78004 0.405969 -0.068689 0.321603
0.66226 0.16681 2.42295 -0.009879 -0.011698 -0.010668
0.75887 0.29854 10.27441 -0.099386 0.017444 -0.091708
2.90234 2.36454 6.28998 0.002021 0.025619 -0.000736
2.93966 1.81523 12.93448 0.033717 -0.007085 -0.071218
1.46938 2.63659 2.52250 0.010072 0.029542 -0.017693
1.48663 2.71351 9.72389 -0.015729 -0.193874 -0.139416
4.03951 4.78911 6.27773 0.020804 -0.093801 -0.044538
3.44352 4.26863 13.92153 -0.003182 0.185221 0.165234
4.49760 3.02877 4.31449 0.042002 -0.020856 -0.026430
4.33448 3.67200 11.26242 -0.300748 -0.676668 0.973018
2.13493 4.26225 4.55615 -0.054016 0.021764 -0.016806
1.90279 3.96746 12.03120 0.056035 -0.061377 -0.026124
2.56977 0.70314 8.34894 0.046092 -0.005045 -0.052851
1.46255 0.70410 14.93815 0.068498 -0.053355 -0.114035
0.10127 1.42851 7.87645 -0.049324 0.020602 -0.063706
8.74522 2.25053 15.42863 -0.049560 0.056259 -0.032225
0.45962 5.08884 2.57202 -0.005375 -0.000512 -0.002958
0.65559 5.15467 10.10537 -0.260248 0.180457 -0.478508
2.96912 7.25033 6.28584 -0.015967 0.067559 -0.046372
3.68109 6.71185 13.17806 -0.088142 -0.032652 0.097401
1.58035 7.44972 2.50044 0.007707 -0.014020 -0.014665
1.36834 7.60243 9.65692 -0.026274 0.108491 -0.010836
4.07443 9.68731 6.28742 0.020648 -0.047026 -0.014348
3.65487 9.20751 13.85976 -0.070443 -0.035288 -0.001570
4.60886 7.90561 4.34981 0.031156 0.003346 -0.012205
4.25067 8.49844 11.33230 0.362350 0.168184 -0.445018
2.24022 9.12930 4.50392 -0.039281 0.024671 -0.012486
1.78829 8.42158 12.17420 0.081073 0.034233 0.044085
2.66471 5.64461 8.39878 0.074668 0.021239 -0.102193
0.24468 6.27738 7.66230 -0.027173 0.060303 -0.110186
8.96944 5.25635 15.91307 0.103334 0.000258 -0.043308
5.40179 9.64412 2.45033 0.005045 -0.013457 -0.020158
5.57307 0.80063 10.34514 0.072960 -0.030691 0.206843
7.93010 1.91788 6.01076 -0.029085 0.040985 0.002801
7.61870 1.96234 13.03389 -0.015510 0.018751 0.023471
6.30340 2.32626 2.53849 -0.015422 0.014184 -0.014428
6.38445 3.18246 9.61212 0.061531 -0.082966 0.150002
8.53081 4.35370 6.64493 -0.011103 -0.108287 -0.073549
8.96521 4.17963 13.72388 -0.020985 0.035566 0.074870
9.46665 3.22759 4.35691 0.072133 -0.026222 -0.038054
9.18737 3.20005 11.41404 1.118931 -0.346371 -1.808791
6.94432 3.96806 4.55966 -0.063786 0.016088 -0.024129
6.85023 4.26156 12.04759 0.039193 -0.016090 0.041875
7.35881 0.96868 8.43178 -0.075936 0.022703 0.042401
6.47180 1.07956 15.30497 0.067531 -0.146224 0.003270
4.91743 1.83061 7.91856 0.048062 0.009893 0.046122
3.81455 1.47435 15.51974 -0.037761 0.031213 0.035752
5.36508 4.78358 2.47861 -0.008339 0.009734 -0.039514
5.69316 5.66081 10.26478 -0.219678 0.069560 -0.377598
8.01512 6.79763 5.89224 -0.032807 0.056283 -0.035334
8.07676 7.00218 13.75586 -0.008000 -0.001352 -0.033264
6.34351 7.18914 2.52059 0.008004 0.007585 -0.017876
6.28342 8.11344 9.62901 -0.022110 0.094606 -0.111049
8.63301 9.22321 6.59846 0.007951 -0.044354 -0.018441
8.57084 9.53754 13.93957 -0.022875 0.076858 -0.000164
9.56397 8.15141 4.28599 0.080824 -0.023423 -0.025698
9.09184 8.09275 11.38789 -0.986148 0.339164 2.081629
7.04670 8.88143 4.49138 -0.079924 0.045134 -0.042517
6.71754 8.83931 12.16086 0.058084 -0.021043 0.066137
7.52852 6.07982 8.43060 -0.007599 -0.014570 -0.046897
6.45293 5.74413 15.51314 -0.211285 0.144358 0.037736
5.03364 6.65883 7.83177 -0.021283 0.016717 -0.087799
4.00131 5.85257 15.82044 -0.184112 0.103903 -0.094580
5.33161 3.44335 16.30825 -0.107342 0.078453 -0.049732
5.26735 2.68189 13.68519 -0.111478 0.053532 -0.043772
8.14253 7.64667 16.39011 0.063346 0.045941 0.042304
1.16949 3.59054 15.76520 -0.026268 0.030557 -0.010883
1.63518 6.34077 14.71682 0.115521 -0.101614 0.056366
6.80780 4.71810 17.94062 0.171948 -0.040441 0.079651
4.58091 5.72131 17.95010 -0.191318 -0.143994 -0.589500
0.96997 1.11061 2.51920 0.001882 -0.015798 -0.006183
1.91101 2.92067 1.70578 0.006010 -0.015917 0.006802
0.89969 5.98315 2.57297 0.006715 0.002340 -0.000417
2.01151 7.69841 1.66639 -0.001986 -0.011517 0.024463
5.73694 0.83651 2.53741 0.005168 -0.010987 -0.021300
6.67964 2.59178 1.68331 0.003230 -0.010949 0.008587
5.73957 5.70577 2.54378 0.014178 0.012509 -0.001291
6.73312 7.44186 1.66745 0.008935 -0.018090 0.018244
5.95999 2.22469 13.15783 0.007931 0.021552 0.022217
0.78780 0.14803 14.50158 -0.038678 0.018582 0.039079
7.50580 8.37642 16.30831 0.048549 0.081864 0.073406
1.44031 2.64781 15.79566 -0.008149 0.076048 -0.000629
1.14261 5.97415 15.47777 0.040479 0.045826 -0.075226
7.65385 5.18153 17.88377 0.167330 0.003168 -0.125295
5.00086 5.88889 18.79537 0.440426 -0.125138 0.502662
3.70737 6.28032 16.67941 -0.106653 -0.171458 -0.519718
-----------------------------------------------------------------------------------
total drift: 0.057936 0.043028 0.021243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1840496921 eV
energy without entropy= -846.1956539791 energy(sigma->0) = -846.18791779
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.932 0.477 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.976 0.493 2.096
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.522 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.472 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.938 0.463 2.019
25 0.629 0.983 0.500 2.112
26 0.616 0.969 0.505 2.089
27 0.617 0.981 0.518 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.955 0.474 2.051
30 0.622 0.968 0.491 2.082
31 0.593 0.883 0.431 1.908
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.235 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.002 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.984 0.005 4.223
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.967 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.237 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.988 0.006 4.231
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 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 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 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
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 1.239 2.956 0.006 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.975 0.007 4.225
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 1.228 2.963 0.004 4.195
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 2.946 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.238 2.972 0.006 4.216
93 1.231 3.007 0.005 4.242
94 1.236 2.989 0.008 4.234
95 1.227 2.994 0.004 4.226
96 1.245 2.980 0.010 4.236
97 1.245 2.952 0.011 4.208
98 1.245 2.956 0.011 4.212
99 1.244 2.957 0.010 4.211
100 1.243 2.957 0.010 4.209
101 1.245 2.953 0.011 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.155 0.006 0.000 0.162
116 0.158 0.006 0.000 0.165
117 0.137 0.006 0.000 0.143
--------------------------------------------------
tot 108.08 239.24 16.06 363.37
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1088.441
User time (sec): 902.565
System time (sec): 185.876
Elapsed time (sec): 1088.673
Maximum memory used (kb): 942572.
Average memory used (kb): N/A
Minor page faults: 311828
Major page faults: 0
Voluntary context switches: 22430