./iterations/neb0_image06_iter52_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 13:34:29
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 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 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 0.342 0.347 0.536- 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 0.322 0.592 0.615- 39 1.61 99 1.63 51 1.63 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
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 1.62 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 0.810 0.124 0.618- 66 1.65 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 0.354 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 1.62 97 1.65 82 1.68 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.538 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.75 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 0.188 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 0.355 0.439 0.594- 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 0.195 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 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 0.563- 14 1.62 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 0.375 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 1.61 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 1.64
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 0.538 0.679- 29 1.66 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 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 0.665 0.111 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 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 0.718 0.587- 28 1.66 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.881 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 1.69
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 0.662 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.600 0.675- 117 1.02 10 1.65 31 2.07
95 0.545 0.354 0.696- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.834 0.784 0.700- 112 0.97 24 1.65
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.168 0.649 0.628- 114 0.97 10 1.63
100 0.698 0.483 0.767- 115 0.97 31 1.69
101 0.469 0.592 0.766- 116 0.97 31 1.75
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 0.561- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.784 0.532 0.764- 100 0.97
116 0.511 0.604 0.803- 101 0.97
117 0.383 0.643 0.713- 94 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.302847630 0.089107360 0.609324850
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342474120 0.347121500 0.536391660
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322046780 0.592425660 0.614907450
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.343048780 0.840906270 0.539127240
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810412670 0.124166180 0.617603470
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834845390 0.353553240 0.536022210
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811864680 0.658746540 0.653581040
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836916870 0.856096150 0.545325090
0.963068370 0.387500690 0.650808340
0.538128890 0.227510460 0.651777110
0.578041450 0.513923840 0.716135590
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301982010 0.187595500 0.552502830
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.354676420 0.438646540 0.594388150
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195424210 0.407323090 0.513513110
0.263719420 0.072158670 0.356370560
0.150648000 0.072220040 0.637607540
0.010392970 0.146599630 0.336202620
0.896810470 0.230926260 0.658581060
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378042780 0.689451780 0.563060160
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374946040 0.945073770 0.591572610
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183880700 0.863939380 0.519731420
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919597520 0.537775580 0.679268280
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782129270 0.201254840 0.556213320
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919905280 0.428826580 0.585765290
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703051970 0.436952180 0.514343130
0.755190000 0.099409530 0.359906590
0.665280940 0.110631890 0.653279450
0.504645980 0.187864810 0.338000330
0.391850710 0.150626860 0.662926490
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828524120 0.718028720 0.586569650
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.880592180 0.978514240 0.594798960
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689515970 0.906838070 0.519094430
0.772605710 0.623934630 0.359856240
0.661507060 0.589971930 0.661840680
0.516571310 0.683355240 0.334295690
0.411165120 0.600242230 0.674677740
0.544919780 0.354000020 0.695695150
0.540618560 0.275378520 0.583661170
0.833965790 0.783789380 0.699887190
0.119825010 0.367856780 0.672993290
0.168436500 0.649381530 0.628255990
0.697942870 0.482542700 0.766849100
0.469049440 0.592301920 0.765740290
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
0.612237890 0.227803290 0.561493290
0.081394160 0.015293400 0.618965760
0.769166500 0.859060950 0.695655840
0.147686870 0.271253650 0.674241500
0.115962610 0.613835210 0.660360950
0.783694950 0.532171570 0.764420370
0.510989530 0.604002560 0.803013850
0.382808020 0.642954640 0.712572310
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
0.30284763 0.08910736 0.60932485
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34247412 0.34712150 0.53639166
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32204678 0.59242566 0.61490745
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34304878 0.84090627 0.53912724
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81041267 0.12416618 0.61760347
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83484539 0.35355324 0.53602221
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81186468 0.65874654 0.65358104
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83691687 0.85609615 0.54532509
0.96306837 0.38750069 0.65080834
0.53812889 0.22751046 0.65177711
0.57804145 0.51392384 0.71613559
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30198201 0.18759550 0.55250283
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35467642 0.43864654 0.59438815
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19542421 0.40732309 0.51351311
0.26371942 0.07215867 0.35637056
0.15064800 0.07222004 0.63760754
0.01039297 0.14659963 0.33620262
0.89681047 0.23092626 0.65858106
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37804278 0.68945178 0.56306016
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37494604 0.94507377 0.59157261
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18388070 0.86393938 0.51973142
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91959752 0.53777558 0.67926828
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78212927 0.20125484 0.55621332
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91990528 0.42882658 0.58576529
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70305197 0.43695218 0.51434313
0.75519000 0.09940953 0.35990659
0.66528094 0.11063189 0.65327945
0.50464598 0.18786481 0.33800033
0.39185071 0.15062686 0.66292649
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82852412 0.71802872 0.58656965
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88059218 0.97851424 0.59479896
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68951597 0.90683807 0.51909443
0.77260571 0.62393463 0.35985624
0.66150706 0.58997193 0.66184068
0.51657131 0.68335524 0.33429569
0.41116512 0.60024223 0.67467774
0.54491978 0.35400002 0.69569515
0.54061856 0.27537852 0.58366117
0.83396579 0.78378938 0.69988719
0.11982501 0.36785678 0.67299329
0.16843650 0.64938153 0.62825599
0.69794287 0.48254270 0.76684910
0.46904944 0.59230192 0.76574029
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
0.61223789 0.22780329 0.56149329
0.08139416 0.01529340 0.61896576
0.76916650 0.85906095 0.69565584
0.14768687 0.27125365 0.67424150
0.11596261 0.61383521 0.66036095
0.78369495 0.53217157 0.76442037
0.51098953 0.60400256 0.80301385
0.38280802 0.64295464 0.71257231
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95104422 0.86829063 14.27506760
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33717742 3.38246297 12.56641217
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13812688 5.77278521 14.40585497
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34277709 8.19405978 12.63050046
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89692039 1.20991499 14.46901646
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13500063 3.44513591 12.55775681
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91106924 6.41903708 15.31188746
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15518579 8.34207484 12.77570170
9.38444638 3.77593072 15.24692953
5.24370011 2.21693473 15.26962556
5.63262086 5.00783835 16.77739544
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94260934 1.82799058 12.94385950
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.45608053 4.27431225 13.92513537
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90427604 3.96908653 12.03042082
2.56976642 0.70313717 8.34893544
1.46796232 0.70373518 14.93766541
0.10127243 1.42851371 7.87644740
8.73880820 2.25021937 15.42902633
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68376982 6.71823877 13.19119325
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65359420 9.20910124 13.85917380
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79179238 8.41850178 12.17610139
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96085251 5.24025734 15.91367990
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62131789 1.96109156 13.03078767
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96385142 4.17862342 13.72312177
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85076337 4.25780187 12.04986626
7.35881302 0.96867827 8.43177642
6.48271037 1.07803254 15.30482191
4.91743192 1.83061483 7.91856357
3.81831871 1.46775632 15.53082967
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07340415 6.99670162 13.74196606
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.58077199 9.53495588 13.93475970
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71886426 8.83652034 12.16117820
7.52851727 6.07981869 8.43059684
6.44593647 5.74887528 15.50539166
5.03363615 6.65883213 7.83177245
4.00652450 5.84895237 15.80613420
5.30987271 3.44948947 16.29852335
5.26796025 2.68337642 13.67382712
8.12642953 7.63749453 16.39673312
1.16761324 3.58451418 15.76667144
1.64129916 6.32778143 14.71858029
6.80097867 4.70205048 17.96549532
4.57056784 5.77157945 17.93951848
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
5.96584192 2.21978815 13.15448512
0.79313074 0.14902378 14.50093176
7.49500451 8.37096480 16.29760241
1.43910812 2.64318237 15.79591410
1.12997678 5.98140671 15.47072502
7.63657438 5.18565007 17.90859581
4.97924550 5.88559423 18.81275151
3.73020385 6.26515576 16.69391606
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1347
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) : 0.4238654E+04 (-0.2386144E+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 = 46003.08998799
-Hartree energ DENC = -76111.98120666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19125899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01161177
eigenvalues EBANDS = -1925.69408130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.65426365 eV
energy without entropy = 4238.66587542 energy(sigma->0) = 4238.65813424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667065E+04 (-0.4570036E+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 = 46003.08998799
-Hartree energ DENC = -76111.98120666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19125899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02126743
eigenvalues EBANDS = -6592.79199293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.41076878 eV
energy without entropy = -428.43203621 energy(sigma->0) = -428.41785792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138893E+03 (-0.5116430E+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 = 46003.08998799
-Hartree energ DENC = -76111.98120666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19125899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01803480
eigenvalues EBANDS = -7106.67809219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.30010066 eV
energy without entropy = -942.31813547 energy(sigma->0) = -942.30611227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1226795E+02 (-0.1222187E+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 = 46003.08998799
-Hartree energ DENC = -76111.98120666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19125899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01820098
eigenvalues EBANDS = -7118.94621107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.56805337 eV
energy without entropy = -954.58625435 energy(sigma->0) = -954.57412037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3967319E+00 (-0.3961802E+00)
number of electron 560.0000299 magnetization
augmentation part 51.8926863 magnetization
Broyden mixing:
rms(total) = 0.81099E+01 rms(broyden)= 0.81043E+01
rms(prec ) = 0.84218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -76111.98120666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19125899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01799593
eigenvalues EBANDS = -7119.34273795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.96478531 eV
energy without entropy = -954.98278124 energy(sigma->0) = -954.97078395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079432E+03 (-0.4699429E+02)
number of electron 560.0000259 magnetization
augmentation part 42.2565777 magnetization
Broyden mixing:
rms(total) = 0.37509E+01 rms(broyden)= 0.37486E+01
rms(prec ) = 0.37838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77424.59349447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.95555813
PAW double counting = 45826.76625555 -45430.10893535
entropy T*S EENTRO = 0.01166830
eigenvalues EBANDS = -5758.85977522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02156408 eV
energy without entropy = -847.03323238 energy(sigma->0) = -847.02545351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4567889E+00 (-0.1454228E+01)
number of electron 560.0000257 magnetization
augmentation part 41.5708960 magnetization
Broyden mixing:
rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01
rms(prec ) = 0.14855E+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 = 46003.08998799
-Hartree energ DENC = -77639.16184309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05048971
PAW double counting = 65358.43430790 -64961.45865506
entropy T*S EENTRO = 0.01160523
eigenvalues EBANDS = -5555.24783880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56477514 eV
energy without entropy = -846.57638037 energy(sigma->0) = -846.56864355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3505365E+00 (-0.9625605E-01)
number of electron 560.0000258 magnetization
augmentation part 41.7857898 magnetization
Broyden mixing:
rms(total) = 0.59680E+00 rms(broyden)= 0.59678E+00
rms(prec ) = 0.61465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0845 1.0845 2.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77742.55852946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96889541
PAW double counting = 75257.22818984 -74860.30259812
entropy T*S EENTRO = 0.01160902
eigenvalues EBANDS = -5455.36896428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21423861 eV
energy without entropy = -846.22584763 energy(sigma->0) = -846.21810828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6752304E-01 (-0.4217821E-01)
number of electron 560.0000258 magnetization
augmentation part 41.7102838 magnetization
Broyden mixing:
rms(total) = 0.86301E-01 rms(broyden)= 0.86257E-01
rms(prec ) = 0.98886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.5179 1.0368 1.0368 1.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77876.37520023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90341290
PAW double counting = 83124.75073633 -82728.39072010
entropy T*S EENTRO = 0.01160524
eigenvalues EBANDS = -5326.85370869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14671557 eV
energy without entropy = -846.15832081 energy(sigma->0) = -846.15058398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3692506E-02 (-0.6861252E-02)
number of electron 560.0000258 magnetization
augmentation part 41.6679350 magnetization
Broyden mixing:
rms(total) = 0.57475E-01 rms(broyden)= 0.57445E-01
rms(prec ) = 0.68020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
2.5576 1.6763 1.0239 1.0239 0.6884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77903.78367637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46215920
PAW double counting = 82669.20670341 -82272.80640920
entropy T*S EENTRO = 0.01160375
eigenvalues EBANDS = -5300.04056284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14302306 eV
energy without entropy = -846.15462682 energy(sigma->0) = -846.14689098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5557321E-02 (-0.6786134E-03)
number of electron 560.0000258 magnetization
augmentation part 41.6814178 magnetization
Broyden mixing:
rms(total) = 0.32029E-01 rms(broyden)= 0.32025E-01
rms(prec ) = 0.43519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
2.4897 2.2923 1.0341 1.0341 1.0220 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77918.16678016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59005499
PAW double counting = 82461.50437170 -82065.01669599
entropy T*S EENTRO = 0.01160571
eigenvalues EBANDS = -5285.86718098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13746574 eV
energy without entropy = -846.14907146 energy(sigma->0) = -846.14133431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5257560E-02 (-0.7451611E-03)
number of electron 560.0000258 magnetization
augmentation part 41.6814693 magnetization
Broyden mixing:
rms(total) = 0.12476E-01 rms(broyden)= 0.12463E-01
rms(prec ) = 0.23547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
2.9439 2.5143 1.1499 1.1499 0.9158 0.9313 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77940.41507670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74843062
PAW double counting = 82132.81658288 -81736.25887628
entropy T*S EENTRO = 0.01161174
eigenvalues EBANDS = -5263.84203943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13220818 eV
energy without entropy = -846.14381993 energy(sigma->0) = -846.13607876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.7425818E-04 (-0.4881193E-03)
number of electron 560.0000258 magnetization
augmentation part 41.6872168 magnetization
Broyden mixing:
rms(total) = 0.14792E-01 rms(broyden)= 0.14785E-01
rms(prec ) = 0.19859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
3.1591 2.5381 1.1657 1.1657 1.1481 1.1481 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77957.34566081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83283735
PAW double counting = 82046.52690538 -81649.91841439
entropy T*S EENTRO = 0.01161902
eigenvalues EBANDS = -5247.04657945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13213393 eV
energy without entropy = -846.14375294 energy(sigma->0) = -846.13600693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3137833E-02 (-0.3442103E-03)
number of electron 560.0000258 magnetization
augmentation part 41.6851019 magnetization
Broyden mixing:
rms(total) = 0.10233E-01 rms(broyden)= 0.10223E-01
rms(prec ) = 0.13560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
3.6115 2.4334 2.4334 1.1356 1.1356 0.9817 0.9817 1.0008 1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77968.22173321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87298519
PAW double counting = 82097.01894584 -81700.41054157
entropy T*S EENTRO = 0.01162167
eigenvalues EBANDS = -5236.21370867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13527176 eV
energy without entropy = -846.14689343 energy(sigma->0) = -846.13914565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5132948E-02 (-0.1463755E-03)
number of electron 560.0000258 magnetization
augmentation part 41.6841212 magnetization
Broyden mixing:
rms(total) = 0.41822E-02 rms(broyden)= 0.41757E-02
rms(prec ) = 0.58551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7486
5.1036 2.7800 2.4804 1.0836 1.0836 1.1039 1.1039 0.9177 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77980.04631952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90674566
PAW double counting = 82211.03531862 -81814.43373850
entropy T*S EENTRO = 0.01163051
eigenvalues EBANDS = -5224.42120045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14040471 eV
energy without entropy = -846.15203521 energy(sigma->0) = -846.14428154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2249163E-02 (-0.5754912E-04)
number of electron 560.0000258 magnetization
augmentation part 41.6816547 magnetization
Broyden mixing:
rms(total) = 0.38523E-02 rms(broyden)= 0.38504E-02
rms(prec ) = 0.45131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
5.4504 2.7573 2.4853 1.0862 1.0862 0.9310 0.9310 1.0397 1.0397 0.9776
0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77984.84531657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91799515
PAW double counting = 82211.87648323 -81815.28041590
entropy T*S EENTRO = 0.01163364
eigenvalues EBANDS = -5219.63019242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14265387 eV
energy without entropy = -846.15428751 energy(sigma->0) = -846.14653175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1053280E-02 (-0.1640796E-04)
number of electron 560.0000258 magnetization
augmentation part 41.6823737 magnetization
Broyden mixing:
rms(total) = 0.23725E-02 rms(broyden)= 0.23714E-02
rms(prec ) = 0.29123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
5.9145 2.7502 2.4632 1.5283 1.5283 1.1087 1.1087 0.9859 0.9400 0.9400
0.9927 0.9927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77985.64464067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91171880
PAW double counting = 82198.88900088 -81802.29155712
entropy T*S EENTRO = 0.01163343
eigenvalues EBANDS = -5218.82702145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14370715 eV
energy without entropy = -846.15534058 energy(sigma->0) = -846.14758496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1078221E-02 (-0.4353150E-05)
number of electron 560.0000258 magnetization
augmentation part 41.6823949 magnetization
Broyden mixing:
rms(total) = 0.10983E-02 rms(broyden)= 0.10977E-02
rms(prec ) = 0.15066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8872
7.2138 3.2222 2.5249 2.3809 0.9617 0.9617 1.1789 1.1789 0.8847 1.0243
1.0243 0.9890 0.9890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77986.41536452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90849241
PAW double counting = 82187.95305107 -81791.35727059
entropy T*S EENTRO = 0.01163367
eigenvalues EBANDS = -5218.05248639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14478537 eV
energy without entropy = -846.15641904 energy(sigma->0) = -846.14866326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6075554E-03 (-0.3013988E-05)
number of electron 560.0000258 magnetization
augmentation part 41.6825803 magnetization
Broyden mixing:
rms(total) = 0.83200E-03 rms(broyden)= 0.83166E-03
rms(prec ) = 0.98501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8721
7.3555 3.2642 2.5201 2.4339 1.3195 1.3195 0.9934 0.9934 1.0578 1.0578
1.0721 1.0179 0.9024 0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77986.94679214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90475378
PAW double counting = 82184.18059024 -81787.58582189
entropy T*S EENTRO = 0.01163434
eigenvalues EBANDS = -5217.51691624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14539293 eV
energy without entropy = -846.15702727 energy(sigma->0) = -846.14927104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.1313529E-03 (-0.2812841E-05)
number of electron 560.0000258 magnetization
augmentation part 41.6824941 magnetization
Broyden mixing:
rms(total) = 0.67081E-03 rms(broyden)= 0.66981E-03
rms(prec ) = 0.75961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
7.4717 3.3212 2.6263 2.4545 1.2078 1.2078 1.1006 1.1006 0.9741 0.9042
0.9042 1.0475 1.0475 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77986.97172667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90613715
PAW double counting = 82183.87050478 -81787.27524527
entropy T*S EENTRO = 0.01163473
eigenvalues EBANDS = -5217.49398797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14552428 eV
energy without entropy = -846.15715901 energy(sigma->0) = -846.14940252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5101856E-04 (-0.3938557E-06)
number of electron 560.0000258 magnetization
augmentation part 41.6826180 magnetization
Broyden mixing:
rms(total) = 0.40220E-03 rms(broyden)= 0.40208E-03
rms(prec ) = 0.47309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
7.6781 3.6870 2.7108 2.4483 1.5900 1.5900 1.1136 1.1136 0.9946 0.9946
1.1081 1.0849 1.0849 0.8745 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77986.96469368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90545724
PAW double counting = 82183.03566496 -81786.43973000
entropy T*S EENTRO = 0.01163464
eigenvalues EBANDS = -5217.50106745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14557530 eV
energy without entropy = -846.15720994 energy(sigma->0) = -846.14945351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5500078E-04 (-0.3865154E-06)
number of electron 560.0000258 magnetization
augmentation part 41.6825850 magnetization
Broyden mixing:
rms(total) = 0.19931E-03 rms(broyden)= 0.19905E-03
rms(prec ) = 0.23841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
8.1262 4.4802 2.8772 2.4910 1.8661 1.3213 1.3213 1.0343 1.0343 0.9835
0.9835 1.1446 1.0183 1.0183 0.9260 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77986.98279677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90636994
PAW double counting = 82183.79974585 -81787.20334291
entropy T*S EENTRO = 0.01163474
eigenvalues EBANDS = -5217.48440013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14563030 eV
energy without entropy = -846.15726504 energy(sigma->0) = -846.14950854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1157427E-04 (-0.1942301E-06)
number of electron 560.0000258 magnetization
augmentation part 41.6825376 magnetization
Broyden mixing:
rms(total) = 0.20117E-03 rms(broyden)= 0.20109E-03
rms(prec ) = 0.22126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8927
8.1457 4.7093 2.8932 2.5197 2.0520 1.3628 1.3628 1.1430 1.1430 0.9919
0.9919 1.0609 1.0609 1.0389 1.0389 0.8645 0.8645 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77986.99523627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90689348
PAW double counting = 82183.95490328 -81787.35838192
entropy T*S EENTRO = 0.01163477
eigenvalues EBANDS = -5217.47261420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14564187 eV
energy without entropy = -846.15727664 energy(sigma->0) = -846.14952013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2886758E-05 (-0.9816564E-07)
number of electron 560.0000258 magnetization
augmentation part 41.6825376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.08998799
-Hartree energ DENC = -77986.99448225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90696481
PAW double counting = 82184.36972039 -81787.77323904
entropy T*S EENTRO = 0.01163477
eigenvalues EBANDS = -5217.47340242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14564476 eV
energy without entropy = -846.15727953 energy(sigma->0) = -846.14952302
--------------------------------------------------------------------------------------------------------
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 -90.2125 2 -90.2461 3 -90.0552 4 -89.9892 5 -89.9367
6 -90.2122 7 -90.2285 8 -90.0987 9 -90.1901 10 -89.9757
11 -89.9684 12 -90.3083 13 -90.2019 14 -90.1290 15 -90.3471
16 -90.2245 17 -90.9563 18 -90.0025 19 -90.2425 20 -90.1816
21 -90.2506 22 -90.1356 23 -90.1204 24 -90.4194 25 -89.9871
26 -90.4156 27 -90.1793 28 -91.0937 29 -90.5547 30 -90.3651
31 -90.2782 32 -75.5013 33 -76.2004 34 -76.1199 35 -75.8921
36 -76.5137 37 -76.0044 38 -76.1133 39 -75.7853 40 -76.0749
41 -76.1154 42 -76.0822 43 -75.6140 44 -76.1193 45 -76.1570
46 -76.1230 47 -76.4868 48 -75.5264 49 -75.8799 50 -76.0738
51 -76.0127 52 -76.4969 53 -76.1085 54 -76.1290 55 -76.0788
56 -76.0663 57 -76.1805 58 -76.0659 59 -76.2104 60 -76.0482
61 -76.0092 62 -76.2954 63 -75.5315 64 -76.3717 65 -76.1027
66 -76.7051 67 -76.5599 68 -76.2967 69 -76.0812 70 -76.3757
71 -76.0844 72 -76.1931 73 -76.0665 74 -76.3530 75 -76.1860
76 -76.4196 77 -76.2119 78 -76.0793 79 -75.5547 80 -75.9782
81 -76.0630 82 -76.2929 83 -76.5568 84 -76.1071 85 -76.1245
86 -76.7294 87 -76.0657 88 -76.3865 89 -76.0529 90 -76.3050
91 -76.0964 92 -75.7407 93 -76.1135 94 -76.5005 95 -75.9932
96 -76.2321 97 -76.0683 98 -76.1566 99 -75.9464 100 -75.1039
101 -75.8866 102 -38.9888 103 -40.7359 104 -39.0274 105 -40.7118
106 -39.0004 107 -40.7711 108 -39.0322 109 -40.7716 110 -40.1806
111 -40.1774 112 -40.3625 113 -40.0271 114 -40.0635 115 -39.5514
116 -39.9866 117 -39.7335
E-fermi : -1.7356 XC(G=0): -6.1294 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6581 2.00000
4 -21.5719 2.00000
5 -21.5055 2.00000
6 -21.4726 2.00000
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258 -3.0336 2.00000
259 -3.0096 2.00000
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262 -2.9572 2.00000
263 -2.9368 2.00000
264 -2.9186 2.00000
265 -2.8402 2.00000
266 -2.8213 2.00000
267 -2.7765 2.00000
268 -2.7692 2.00000
269 -2.7458 2.00000
270 -2.7315 2.00000
271 -2.7010 2.00000
272 -2.6376 2.00000
273 -2.6242 2.00000
274 -2.6012 2.00000
275 -2.5745 2.00000
276 -2.5596 2.00000
277 -2.5278 2.00000
278 -2.4627 2.00000
279 -2.3602 2.00009
280 -1.9065 2.00542
281 2.6954 -0.00000
282 3.0829 -0.00000
283 3.6702 0.00000
284 4.1014 0.00000
285 4.3585 0.00000
286 4.3858 0.00000
287 4.4983 0.00000
288 4.6343 0.00000
289 4.7072 0.00000
290 4.8822 0.00000
291 4.9659 0.00000
292 5.0834 0.00000
293 5.1424 0.00000
294 5.2382 0.00000
295 5.2666 0.00000
296 5.3570 0.00000
297 5.3814 0.00000
298 5.4397 0.00000
299 5.5691 0.00000
300 5.5741 0.00000
301 5.6546 0.00000
302 5.7253 0.00000
303 5.8009 0.00000
304 5.8648 0.00000
305 5.8976 0.00000
306 5.9796 0.00000
307 6.0206 0.00000
308 6.0642 0.00000
309 6.1548 0.00000
310 6.2050 0.00000
311 6.2159 0.00000
312 6.2596 0.00000
313 6.3350 0.00000
314 6.3513 0.00000
315 6.3741 0.00000
316 6.4117 0.00000
317 6.4498 0.00000
318 6.4878 0.00000
319 6.5024 0.00000
320 6.5530 0.00000
321 6.5831 0.00000
322 6.6142 0.00000
323 6.6237 0.00000
324 6.6621 0.00000
325 6.7031 0.00000
326 6.7086 0.00000
327 6.7608 0.00000
328 6.7746 0.00000
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330 6.8450 0.00000
331 6.8679 0.00000
332 6.8868 0.00000
333 6.9117 0.00000
334 6.9519 0.00000
335 6.9915 0.00000
336 7.0026 0.00000
337 7.0442 0.00000
338 7.0739 0.00000
339 7.1050 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7483 2.00000
3 -21.6794 2.00000
4 -21.6103 2.00000
5 -21.5220 2.00000
6 -21.4810 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
19.199 26.791 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.791 37.390 -0.003 -0.001 -0.002 -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
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.985
-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
13.356 -7.078 0.198 0.011 0.075 -0.081 -0.006 -0.033
-7.078 3.881 -0.117 -0.006 -0.042 0.047 0.003 0.019
0.198 -0.117 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.047 -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 57470.07210 57326.17909-68793.34955 -14.00956 336.57638 -111.32299
Hartree 67527.05725 67100.25719-56640.29378 25.99969 331.03453 -18.16256
E(xc) -2610.85346 -2609.35077 -2610.43863 0.74424 -0.17730 -0.26975
Local ************************117541.95772 11.22099 -671.70029 88.11950
n-local -804.10233 -795.85986 -781.50630 -9.82257 -0.73631 -4.27900
augment 336.82024 331.73139 329.14450 -0.23587 0.37769 3.06198
Kinetic 10552.19412 10470.10889 10427.07443 -5.06595 5.32573 46.06474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9535526 -25.8536434 -43.8144271 8.8309774 0.7004193 3.2119241
in kB -12.2106545 -18.6208704 -31.5569747 6.3604376 0.5044711 2.3133615
external PRESSURE = -20.7961665 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.153E+03 -.118E+03 -.873E+03 -.182E+03 0.122E+03 0.859E+03 0.292E+02 -.456E+01 0.139E+02 -.188E-03 -.488E-03 0.218E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.443E-04 0.968E-04 0.104E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.913E-04 -.129E-03 0.688E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.511E-04 0.115E-03 0.731E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.883E-04 0.535E-04 0.750E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.584E-04 0.107E-03 0.519E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.827E-05 -.118E-03 0.669E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.497E-04 0.104E-03 0.121E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.222E-04 0.449E-04 0.893E-04
-.309E+02 0.438E+02 -.301E+02 0.362E+02 -.473E+02 0.259E+02 -.541E+01 0.355E+01 0.427E+01 0.981E-04 -.564E-04 0.349E-04
0.464E+02 0.546E+02 -.936E+02 -.523E+02 -.593E+02 0.901E+02 0.576E+01 0.464E+01 0.345E+01 0.408E-05 0.106E-03 0.111E-03
0.501E+02 -.753E+02 -.144E+03 -.553E+02 0.817E+02 0.144E+03 0.525E+01 -.633E+01 0.609E+00 0.653E-04 -.297E-04 0.587E-04
-.248E+02 0.752E+02 -.160E+03 0.272E+02 -.830E+02 0.161E+03 -.242E+01 0.775E+01 -.361E+00 -.881E-04 0.348E-04 0.171E-03
0.325E+02 -.202E+01 -.196E+03 -.371E+02 -.821E+00 0.202E+03 0.452E+01 0.279E+01 -.634E+01 -.452E-04 -.304E-04 0.125E-03
-.861E+02 -.396E+02 -.147E+03 0.936E+02 0.437E+02 0.147E+03 -.734E+01 -.407E+01 0.294E+00 0.135E-03 -.398E-04 0.336E-04
-.172E+02 -.271E+02 -.193E+03 0.208E+02 0.280E+02 0.201E+03 -.342E+01 -.102E+01 -.758E+01 -.696E-05 -.883E-04 -.713E-04
0.520E+02 -.647E+02 -.189E+03 -.539E+02 0.672E+02 0.194E+03 0.176E+01 -.277E+01 -.601E+01 0.930E-05 -.734E-04 0.262E-04
-----------------------------------------------------------------------------------------------
-.101E+03 -.773E+02 0.642E+02 0.384E-12 0.398E-12 0.125E-11 0.102E+03 0.774E+02 -.642E+02 0.180E-02 -.404E-02 0.338E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.000553 0.098602 0.137518
3.60745 1.20693 7.19747 -0.070732 -0.054858 0.004092
2.95104 0.86829 14.27507 0.002884 0.046446 0.011366
0.94443 3.87244 3.50819 -0.012031 -0.033940 0.052881
0.87618 3.72096 10.83849 -0.194106 0.435924 -0.573526
3.39064 3.61268 5.35788 -0.005010 0.016742 -0.002320
3.33718 3.38246 12.56641 0.042357 -0.035241 -0.052676
1.22142 6.14950 8.95038 -0.108855 -0.210436 0.283168
3.66488 6.08197 7.18600 -0.019049 0.004842 0.122591
3.13813 5.77279 14.40585 0.064004 0.179565 -0.006995
1.07195 8.73013 3.43572 0.003174 -0.001902 0.050288
0.82611 8.53496 10.86184 0.355273 -0.181844 0.080401
3.47007 8.49364 5.35472 -0.006493 -0.041483 -0.005011
3.34278 8.19406 12.63050 -0.062989 -0.017159 -0.001295
6.05402 1.68671 9.06180 0.028850 -0.037040 -0.131009
8.43817 0.96283 7.22206 0.071774 -0.018499 -0.027346
7.89692 1.20991 14.46902 -0.107572 0.032408 0.022226
5.77992 3.59475 3.48153 0.052112 -0.014042 0.064740
5.81259 4.13731 10.80144 -0.227857 0.826446 -0.153251
8.21829 3.38571 5.37797 0.024218 0.041735 -0.003781
8.13500 3.44514 12.55776 -0.018204 -0.007951 0.040396
6.12592 6.61369 9.02469 -0.057565 -0.058895 0.190869
8.50051 5.89070 7.14882 0.060099 0.032589 0.103543
7.91107 6.41904 15.31189 0.064969 -0.025135 -0.049666
5.85112 8.47203 3.45956 0.038454 0.000380 0.080896
5.71534 9.01134 10.85393 0.331931 -0.667062 0.554282
8.31669 8.28469 5.30648 -0.000889 0.005759 -0.028659
8.15519 8.34207 12.77570 -0.050165 -0.135726 0.097757
9.38445 3.77593 15.24693 -0.031870 0.104890 0.088833
5.24370 2.21693 15.26963 0.009787 -0.042842 0.005911
5.63262 5.00784 16.77740 0.093377 0.100941 0.526773
0.66226 0.16681 2.42295 -0.009988 -0.011327 -0.011492
0.75887 0.29854 10.27441 -0.102674 0.004084 -0.071683
2.90234 2.36454 6.28998 0.001007 0.026205 -0.002290
2.94261 1.82799 12.94386 -0.031246 -0.167708 -0.001156
1.46938 2.63659 2.52250 0.010122 0.029498 -0.018706
1.48663 2.71351 9.72389 -0.022728 -0.190805 -0.129415
4.03951 4.78911 6.27773 0.020087 -0.094261 -0.046441
3.45608 4.27431 13.92514 -0.053776 0.018525 0.115543
4.49760 3.02877 4.31449 0.042649 -0.020614 -0.028075
4.33448 3.67200 11.26242 -0.395249 -0.664622 1.104817
2.13493 4.26225 4.55615 -0.055036 0.022019 -0.018403
1.90428 3.96909 12.03042 -0.012236 -0.007190 0.008017
2.56977 0.70314 8.34894 0.040424 -0.005627 -0.051000
1.46796 0.70374 14.93767 0.002627 -0.033495 -0.073021
0.10127 1.42851 7.87645 -0.047305 0.019633 -0.060519
8.73881 2.25022 15.42903 0.049370 0.008700 -0.030889
0.45962 5.08884 2.57202 -0.005517 -0.000147 -0.004082
0.65559 5.15467 10.10537 -0.261633 0.177480 -0.473046
2.96912 7.25033 6.28584 -0.016710 0.068417 -0.047811
3.68377 6.71824 13.19119 -0.073977 -0.106266 -0.014681
1.58035 7.44972 2.50044 0.007719 -0.014256 -0.015548
1.36834 7.60243 9.65692 -0.033808 0.114485 -0.003881
4.07443 9.68731 6.28742 0.019800 -0.048066 -0.016151
3.65359 9.20910 13.85917 -0.027079 0.026286 0.028410
4.60886 7.90561 4.34981 0.031734 0.003491 -0.013625
4.25067 8.49844 11.33230 0.320382 0.140893 -0.353717
2.24022 9.12930 4.50392 -0.040186 0.024837 -0.013893
1.79179 8.41850 12.17610 -0.070865 0.053191 -0.059088
2.66471 5.64461 8.39878 0.070376 0.023000 -0.101848
0.24468 6.27738 7.66230 -0.026153 0.060957 -0.108513
8.96085 5.24026 15.91368 0.022871 0.180311 -0.084189
5.40179 9.64412 2.45033 0.005030 -0.013066 -0.021047
5.57307 0.80063 10.34514 0.080889 -0.035237 0.206795
7.93010 1.91788 6.01076 -0.028284 0.041387 0.001773
7.62132 1.96109 13.03079 0.006178 -0.042584 0.060765
6.30340 2.32626 2.53849 -0.015357 0.014220 -0.015454
6.38445 3.18246 9.61212 0.073527 -0.085741 0.139506
8.53081 4.35370 6.64493 -0.010436 -0.108343 -0.074593
8.96385 4.17862 13.72312 0.022453 0.026289 0.053617
9.46665 3.22759 4.35691 0.072596 -0.025964 -0.039195
9.18737 3.20005 11.41404 1.179151 -0.349796 -1.850353
6.94432 3.96806 4.55966 -0.064151 0.016294 -0.025375
6.85076 4.25780 12.04987 -0.028407 0.041553 -0.032140
7.35881 0.96868 8.43178 -0.070397 0.020464 0.038839
6.48271 1.07803 15.30482 -0.124948 -0.012311 -0.045871
4.91743 1.83061 7.91856 0.045658 0.007666 0.041265
3.81832 1.46776 15.53083 0.058326 0.073023 -0.133665
5.36508 4.78358 2.47861 -0.008465 0.010209 -0.040990
5.69316 5.66081 10.26478 -0.200845 0.077901 -0.377362
8.01512 6.79763 5.89224 -0.032314 0.057031 -0.036557
8.07340 6.99670 13.74197 0.012511 0.000736 0.194674
6.34351 7.18914 2.52059 0.008055 0.007289 -0.018848
6.28342 8.11344 9.62901 -0.015529 0.094679 -0.116714
8.63301 9.22321 6.59846 0.008740 -0.044494 -0.019176
8.58077 9.53496 13.93476 -0.014815 0.086783 0.008320
9.56397 8.15141 4.28599 0.081181 -0.023192 -0.026641
9.09184 8.09275 11.38789 -0.893396 0.349233 1.977496
7.04670 8.88143 4.49138 -0.080115 0.045295 -0.043483
6.71886 8.83652 12.16118 0.024628 0.034026 0.026458
7.52852 6.07982 8.43060 -0.002838 -0.014469 -0.050292
6.44594 5.74888 15.50539 -0.172160 -0.002930 0.164603
5.03364 6.65883 7.83177 -0.022762 0.016756 -0.090614
4.00652 5.84895 15.80613 -0.221932 0.256380 0.453499
5.30987 3.44949 16.29852 0.062159 0.165440 0.081596
5.26796 2.68338 13.67383 -0.012912 -0.076949 0.159917
8.12643 7.63749 16.39673 0.085666 -0.003292 -0.087151
1.16761 3.58451 15.76667 0.027804 0.046414 -0.029285
1.64130 6.32778 14.71858 -0.107103 0.083757 -0.100194
6.80098 4.70205 17.96550 -0.097311 0.016971 -0.252931
4.57057 5.77158 17.93952 0.474962 -0.362620 -0.256693
0.96997 1.11061 2.51920 0.001830 -0.015821 -0.006164
1.91101 2.92067 1.70578 0.005928 -0.015858 0.007082
0.89969 5.98315 2.57297 0.006687 0.002549 -0.000323
2.01151 7.69841 1.66639 -0.002048 -0.011196 0.024582
5.73694 0.83651 2.53741 0.005098 -0.011036 -0.021269
6.67964 2.59178 1.68331 0.003279 -0.010931 0.008838
5.73957 5.70577 2.54378 0.014179 0.012770 -0.001128
6.73312 7.44186 1.66745 0.008934 -0.017756 0.018402
5.96584 2.21979 13.15449 -0.063815 0.065545 0.039019
0.79313 0.14902 14.50093 -0.046857 -0.001947 0.025320
7.49500 8.37096 16.29760 0.063050 0.061400 0.087045
1.43911 2.64318 15.79591 0.021925 0.018284 0.008910
1.12998 5.98141 15.47073 -0.005881 -0.055656 0.072574
7.63657 5.18565 17.90860 0.185824 0.009615 -0.088780
4.97925 5.88559 18.81275 0.146653 -0.150447 -0.032868
3.73020 6.26516 16.69392 -0.073252 -0.249169 -0.852356
-----------------------------------------------------------------------------------
total drift: 0.062053 0.025579 0.041512
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1456447602 eV
energy without entropy= -846.1572795313 energy(sigma->0) = -846.14952302
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.935 0.481 2.023
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.988 0.507 2.123
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.524 2.145
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.520 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.932 0.456 2.006
25 0.629 0.983 0.500 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.518 2.116
28 0.598 0.885 0.426 1.910
29 0.623 0.960 0.478 2.061
30 0.621 0.961 0.483 2.066
31 0.592 0.871 0.418 1.881
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 4.228
35 1.235 2.981 0.006 4.222
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 3.008 0.006 4.252
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.968 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.237 2.964 0.006 4.207
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 2.992 0.006 4.235
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.950 0.006 4.196
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 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.239 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.007 4.221
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 2.958 0.004 4.191
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 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.953 0.006 4.197
89 1.233 2.995 0.005 4.233
90 1.229 2.983 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.239 2.971 0.006 4.216
93 1.231 3.007 0.005 4.242
94 1.236 2.988 0.008 4.232
95 1.227 2.994 0.004 4.225
96 1.246 2.976 0.010 4.232
97 1.245 2.949 0.011 4.206
98 1.245 2.958 0.011 4.214
99 1.242 2.967 0.010 4.219
100 1.244 2.948 0.010 4.202
101 1.246 2.938 0.010 4.194
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.155 0.006 0.000 0.162
116 0.154 0.006 0.000 0.161
117 0.133 0.005 0.000 0.138
--------------------------------------------------
tot 108.08 239.22 16.05 363.35
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1055.068
User time (sec): 865.311
System time (sec): 189.757
Elapsed time (sec): 1055.609
Maximum memory used (kb): 943160.
Average memory used (kb): N/A
Minor page faults: 302555
Major page faults: 0
Voluntary context switches: 22417