./iterations/neb0_image06_iter59_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 15:59:20
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 1.64 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 1.66 100 1.68 92 1.68 101 1.72 94 2.06
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 1.64
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 0.183 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 0.600 0.675- 117 1.00 10 1.66 31 2.06
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 0.381 0.644 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
0.302411190 0.088921780 0.609240860
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342870950 0.346046830 0.535789540
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322230680 0.592787050 0.614936090
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.343025700 0.841151350 0.538869250
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.809424070 0.124578980 0.617812400
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834763330 0.353600090 0.536051930
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812305350 0.659391870 0.653870560
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836450320 0.855825000 0.545585010
0.962786410 0.388584440 0.651039640
0.537918480 0.227327820 0.652021980
0.577165960 0.514141200 0.716313910
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301665140 0.186314560 0.552117710
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.353383230 0.438016860 0.594209630
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195252250 0.407190670 0.513550350
0.263719420 0.072158670 0.356370560
0.150047860 0.072281140 0.637655980
0.010392970 0.146599630 0.336202620
0.897489210 0.230934240 0.658573630
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377804060 0.688828070 0.562496400
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.375113030 0.944936840 0.591600650
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183487750 0.864234110 0.519647810
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920405500 0.539381450 0.679257700
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781852840 0.201382330 0.556342180
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920058430 0.428914640 0.585782140
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702985170 0.437342200 0.514238900
0.755190000 0.099409530 0.359906590
0.664124450 0.110918760 0.653302740
0.504645980 0.187864810 0.338000330
0.391451860 0.151288980 0.662460190
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828846360 0.718591040 0.587158980
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879544810 0.978740450 0.595013550
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689338500 0.907125900 0.519064460
0.772605710 0.623934630 0.359856240
0.662197280 0.589497340 0.662232110
0.516571310 0.683355240 0.334295690
0.410787120 0.600410950 0.675227300
0.547055880 0.353482480 0.696118430
0.540581420 0.275256540 0.584143190
0.835627610 0.784749450 0.699610040
0.120018170 0.368478160 0.672933320
0.167781600 0.650744850 0.628191330
0.698532640 0.484179040 0.765766320
0.470131330 0.587051180 0.766024200
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
0.611631610 0.228285620 0.561633080
0.080872730 0.015188040 0.618987180
0.770249520 0.859590920 0.696104340
0.147809360 0.271710890 0.674231210
0.117224610 0.613089010 0.660670240
0.785380560 0.531833350 0.763361880
0.513243430 0.604382690 0.802337420
0.380523080 0.644383270 0.711928050
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
0.30241119 0.08892178 0.60924086
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34287095 0.34604683 0.53578954
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32223068 0.59278705 0.61493609
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34302570 0.84115135 0.53886925
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80942407 0.12457898 0.61781240
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83476333 0.35360009 0.53605193
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81230535 0.65939187 0.65387056
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83645032 0.85582500 0.54558501
0.96278641 0.38858444 0.65103964
0.53791848 0.22732782 0.65202198
0.57716596 0.51414120 0.71631391
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30166514 0.18631456 0.55211771
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35338323 0.43801686 0.59420963
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19525225 0.40719067 0.51355035
0.26371942 0.07215867 0.35637056
0.15004786 0.07228114 0.63765598
0.01039297 0.14659963 0.33620262
0.89748921 0.23093424 0.65857363
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37780406 0.68882807 0.56249640
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37511303 0.94493684 0.59160065
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18348775 0.86423411 0.51964781
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92040550 0.53938145 0.67925770
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78185284 0.20138233 0.55634218
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92005843 0.42891464 0.58578214
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70298517 0.43734220 0.51423890
0.75519000 0.09940953 0.35990659
0.66412445 0.11091876 0.65330274
0.50464598 0.18786481 0.33800033
0.39145186 0.15128898 0.66246019
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82884636 0.71859104 0.58715898
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87954481 0.97874045 0.59501355
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68933850 0.90712590 0.51906446
0.77260571 0.62393463 0.35985624
0.66219728 0.58949734 0.66223211
0.51657131 0.68335524 0.33429569
0.41078712 0.60041095 0.67522730
0.54705588 0.35348248 0.69611843
0.54058142 0.27525654 0.58414319
0.83562761 0.78474945 0.69961004
0.12001817 0.36847816 0.67293332
0.16778160 0.65074485 0.62819133
0.69853264 0.48417904 0.76576632
0.47013133 0.58705118 0.76602420
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
0.61163161 0.22828562 0.56163308
0.08087273 0.01518804 0.61898718
0.77024952 0.85959092 0.69610434
0.14780936 0.27171089 0.67423121
0.11722461 0.61308901 0.66067024
0.78538056 0.53183335 0.76336188
0.51324343 0.60438269 0.80233742
0.38052308 0.64438327 0.71192805
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94679141 0.86648228 14.27309991
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34104426 3.37199105 12.55230589
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13991886 5.77630671 14.40652594
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34255219 8.19644792 12.62445635
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88728715 1.21393745 14.47391121
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13420101 3.44559243 12.55845308
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91536327 6.42532539 15.31867024
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15063958 8.33943266 12.78179103
9.38169887 3.78649113 15.25234835
5.24164980 2.21515502 15.27536230
5.62408981 5.00995638 16.78157306
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93952166 1.81550869 12.93483703
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.44347928 4.26817645 13.92095306
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90260040 3.96779619 12.03129326
2.56976642 0.70313717 8.34893544
1.46211436 0.70433056 14.93880025
0.10127243 1.42851371 7.87644740
8.74542206 2.25029713 15.42885226
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68144366 6.71216114 13.17798566
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65522140 9.20776695 13.85983072
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78796335 8.42137372 12.17414261
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96872572 5.25590545 15.91343203
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61862427 1.96233387 13.03380656
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96534376 4.17948150 13.72351653
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85011245 4.26160235 12.04742439
7.35881302 0.96867827 8.43177642
6.47144116 1.08082789 15.30536754
4.91743192 1.83061483 7.91856357
3.81443219 1.47420823 15.51990534
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07654416 7.00218104 13.75577269
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57056608 9.53716014 13.93978705
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71713493 8.83932505 12.16047607
7.52851727 6.07981869 8.43059684
6.45266220 5.74425072 15.51456196
5.03363615 6.65883213 7.83177245
4.00284115 5.85059643 15.81900911
5.33068755 3.44444640 16.30843982
5.26759834 2.68218781 13.68511973
8.14262283 7.64684976 16.39024014
1.16949545 3.59056910 15.76526648
1.63491760 6.34106606 14.71706546
6.80672557 4.71799550 17.94012830
4.58111012 5.72041455 17.94616983
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
5.95993413 2.22448813 13.15776008
0.78804976 0.14799712 14.50143358
7.50555780 8.37612899 16.30810972
1.44030170 2.64763786 15.79567303
1.14227411 5.97413550 15.47797097
7.65299950 5.18235435 17.88379785
5.00120822 5.88929833 18.79690433
3.70793866 6.27907679 16.67882254
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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) : 0.4239179E+04 (-0.2386218E+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 = 46002.67496286
-Hartree energ DENC = -76110.56615997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23110090
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00759790
eigenvalues EBANDS = -1926.21311856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.17910373 eV
energy without entropy = 4239.18670163 energy(sigma->0) = 4239.18163636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667590E+04 (-0.4570625E+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 = 46002.67496286
-Hartree energ DENC = -76110.56615997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23110090
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02414380
eigenvalues EBANDS = -6593.83470923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.41074523 eV
energy without entropy = -428.43488904 energy(sigma->0) = -428.41879317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140430E+03 (-0.5118063E+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 = 46002.67496286
-Hartree energ DENC = -76110.56615997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23110090
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02291102
eigenvalues EBANDS = -7107.87650304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.45377183 eV
energy without entropy = -942.47668285 energy(sigma->0) = -942.46140884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1225693E+02 (-0.1221148E+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 = 46002.67496286
-Hartree energ DENC = -76110.56615997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23110090
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02319662
eigenvalues EBANDS = -7120.13371801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.71070120 eV
energy without entropy = -954.73389782 energy(sigma->0) = -954.71843341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3961722E+00 (-0.3956346E+00)
number of electron 560.0000125 magnetization
augmentation part 51.9004144 magnetization
Broyden mixing:
rms(total) = 0.81111E+01 rms(broyden)= 0.81055E+01
rms(prec ) = 0.84232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -76110.56615997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23110090
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02281126
eigenvalues EBANDS = -7120.52950482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.10687336 eV
energy without entropy = -955.12968462 energy(sigma->0) = -955.11447711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080286E+03 (-0.4700174E+02)
number of electron 560.0000109 magnetization
augmentation part 42.2659959 magnetization
Broyden mixing:
rms(total) = 0.37500E+01 rms(broyden)= 0.37477E+01
rms(prec ) = 0.37830E+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 = 46002.67496286
-Hartree energ DENC = -77424.41508543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.01341117
PAW double counting = 45830.38543750 -45433.73925220
entropy T*S EENTRO = 0.01177771
eigenvalues EBANDS = -5758.72667975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07825715 eV
energy without entropy = -847.09003486 energy(sigma->0) = -847.08218306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4688622E+00 (-0.1461643E+01)
number of electron 560.0000108 magnetization
augmentation part 41.5781795 magnetization
Broyden mixing:
rms(total) = 0.14572E+01 rms(broyden)= 0.14569E+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 = 46002.67496286
-Hartree energ DENC = -77639.21814371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13441167
PAW double counting = 65363.66909864 -64966.71233377
entropy T*S EENTRO = 0.01160127
eigenvalues EBANDS = -5554.88616294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60939499 eV
energy without entropy = -846.62099625 energy(sigma->0) = -846.61326207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3548830E+00 (-0.9654365E-01)
number of electron 560.0000108 magnetization
augmentation part 41.7934359 magnetization
Broyden mixing:
rms(total) = 0.59753E+00 rms(broyden)= 0.59752E+00
rms(prec ) = 0.61545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
1.0837 1.0837 2.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77742.37081790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04421028
PAW double counting = 75249.15937591 -74852.25645734
entropy T*S EENTRO = 0.01160142
eigenvalues EBANDS = -5455.23455824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25451203 eV
energy without entropy = -846.26611344 energy(sigma->0) = -846.25837916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6951829E-01 (-0.4250628E-01)
number of electron 560.0000108 magnetization
augmentation part 41.7183080 magnetization
Broyden mixing:
rms(total) = 0.86645E-01 rms(broyden)= 0.86600E-01
rms(prec ) = 0.99323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.5157 1.0376 1.0376 1.4195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77876.09625424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97703380
PAW double counting = 83124.32705271 -82727.99009886
entropy T*S EENTRO = 0.01160057
eigenvalues EBANDS = -5326.80646157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18499374 eV
energy without entropy = -846.19659431 energy(sigma->0) = -846.18886059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3846130E-02 (-0.7029665E-02)
number of electron 560.0000108 magnetization
augmentation part 41.6745987 magnetization
Broyden mixing:
rms(total) = 0.57529E-01 rms(broyden)= 0.57498E-01
rms(prec ) = 0.68110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
2.5576 1.6911 1.0250 1.0250 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77903.86986015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54837405
PAW double counting = 82667.38049904 -82271.00303472
entropy T*S EENTRO = 0.01160000
eigenvalues EBANDS = -5299.64085968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18114761 eV
energy without entropy = -846.19274761 energy(sigma->0) = -846.18501427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5548002E-02 (-0.6805807E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6883965 magnetization
Broyden mixing:
rms(total) = 0.32076E-01 rms(broyden)= 0.32072E-01
rms(prec ) = 0.43593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
2.4849 2.2946 1.0337 1.0337 1.0271 1.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77918.29104553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67729795
PAW double counting = 82463.07650457 -82066.61034544
entropy T*S EENTRO = 0.01160039
eigenvalues EBANDS = -5285.43174540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17559960 eV
energy without entropy = -846.18719999 energy(sigma->0) = -846.17946640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5096422E-02 (-0.7783564E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6888588 magnetization
Broyden mixing:
rms(total) = 0.12547E-01 rms(broyden)= 0.12533E-01
rms(prec ) = 0.23599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
2.9385 2.5137 1.1470 1.1470 0.9046 0.9420 0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77940.45563847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83257126
PAW double counting = 82137.94661070 -81741.41039534
entropy T*S EENTRO = 0.01160149
eigenvalues EBANDS = -5263.48738667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17050318 eV
energy without entropy = -846.18210467 energy(sigma->0) = -846.17437035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1633936E-04 (-0.4853245E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6943965 magnetization
Broyden mixing:
rms(total) = 0.14699E-01 rms(broyden)= 0.14692E-01
rms(prec ) = 0.19814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
3.1582 2.5364 1.1648 1.1648 1.1490 1.1490 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77957.33067949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91814850
PAW double counting = 82052.38281522 -81655.79633888
entropy T*S EENTRO = 0.01160265
eigenvalues EBANDS = -5246.74816869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17048684 eV
energy without entropy = -846.18208949 energy(sigma->0) = -846.17435439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3132067E-02 (-0.3336050E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6925898 magnetization
Broyden mixing:
rms(total) = 0.10221E-01 rms(broyden)= 0.10212E-01
rms(prec ) = 0.13579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
3.6702 2.4483 2.4483 1.1295 1.1295 0.9705 0.9705 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77968.15086321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95698840
PAW double counting = 82100.88179335 -81704.29433457
entropy T*S EENTRO = 0.01160310
eigenvalues EBANDS = -5235.97093983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17361891 eV
energy without entropy = -846.18522200 energy(sigma->0) = -846.17748661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5262370E-02 (-0.1457904E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6912921 magnetization
Broyden mixing:
rms(total) = 0.40982E-02 rms(broyden)= 0.40918E-02
rms(prec ) = 0.57559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7587
5.1674 2.7942 2.4763 1.0791 1.0791 1.1104 1.1104 0.9223 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77980.29007055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99315955
PAW double counting = 82215.85702758 -81819.27743873
entropy T*S EENTRO = 0.01160475
eigenvalues EBANDS = -5223.86529773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17888128 eV
energy without entropy = -846.19048603 energy(sigma->0) = -846.18274953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2244824E-02 (-0.6074577E-04)
number of electron 560.0000108 magnetization
augmentation part 41.6888216 magnetization
Broyden mixing:
rms(total) = 0.38045E-02 rms(broyden)= 0.38025E-02
rms(prec ) = 0.44573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
5.4407 2.7701 2.4749 1.0119 1.0119 1.0989 1.0989 0.9064 0.9064 0.9418
0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77984.98729627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00309852
PAW double counting = 82215.69269242 -81819.11836059
entropy T*S EENTRO = 0.01160529
eigenvalues EBANDS = -5219.17499933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18112610 eV
energy without entropy = -846.19273139 energy(sigma->0) = -846.18499453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9538720E-03 (-0.1425101E-04)
number of electron 560.0000108 magnetization
augmentation part 41.6895892 magnetization
Broyden mixing:
rms(total) = 0.23874E-02 rms(broyden)= 0.23866E-02
rms(prec ) = 0.29504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
5.8500 2.7599 2.4606 1.4873 1.4873 1.1096 1.1096 0.9736 0.9736 0.9195
0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77985.64870202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99664370
PAW double counting = 82202.84642780 -81806.27037925
entropy T*S EENTRO = 0.01160523
eigenvalues EBANDS = -5218.50980928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18207998 eV
energy without entropy = -846.19368521 energy(sigma->0) = -846.18594839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1103083E-02 (-0.4690979E-05)
number of electron 560.0000108 magnetization
augmentation part 41.6896753 magnetization
Broyden mixing:
rms(total) = 0.10808E-02 rms(broyden)= 0.10801E-02
rms(prec ) = 0.15204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8734
7.1409 3.1999 2.5200 2.3427 0.9581 0.9581 1.1739 1.1739 0.8609 1.0153
1.0153 0.9975 0.9975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77986.42504466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99321451
PAW double counting = 82192.44640846 -81795.87174813
entropy T*S EENTRO = 0.01160528
eigenvalues EBANDS = -5217.72975237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18318306 eV
energy without entropy = -846.19478834 energy(sigma->0) = -846.18705148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.6533880E-03 (-0.3228926E-05)
number of electron 560.0000108 magnetization
augmentation part 41.6898432 magnetization
Broyden mixing:
rms(total) = 0.90400E-03 rms(broyden)= 0.90365E-03
rms(prec ) = 0.10595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
7.3202 3.2437 2.5113 2.4419 1.3148 1.3148 0.9900 0.9900 1.0546 1.0546
1.0971 0.9630 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77987.00269051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98941904
PAW double counting = 82188.84936130 -81792.27577679
entropy T*S EENTRO = 0.01160540
eigenvalues EBANDS = -5217.14788874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18383645 eV
energy without entropy = -846.19544185 energy(sigma->0) = -846.18770491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.1401891E-03 (-0.2808486E-05)
number of electron 560.0000108 magnetization
augmentation part 41.6897819 magnetization
Broyden mixing:
rms(total) = 0.68892E-03 rms(broyden)= 0.68793E-03
rms(prec ) = 0.78305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8270
7.4864 3.3402 2.6271 2.4399 1.1756 1.1756 1.1048 1.1048 0.9642 0.9184
0.9184 1.1042 1.1042 0.9704 0.9704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77987.03668561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99066078
PAW double counting = 82187.96530756 -81791.39119593
entropy T*S EENTRO = 0.01160549
eigenvalues EBANDS = -5217.11580276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18397664 eV
energy without entropy = -846.19558212 energy(sigma->0) = -846.18784513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5761484E-04 (-0.4779353E-06)
number of electron 560.0000108 magnetization
augmentation part 41.6899096 magnetization
Broyden mixing:
rms(total) = 0.37673E-03 rms(broyden)= 0.37655E-03
rms(prec ) = 0.45355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
7.7727 3.7923 2.7169 2.4539 1.5415 1.5415 1.1282 1.1282 0.9876 0.9876
1.0851 1.0851 1.0811 0.8624 0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77987.03880149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99000528
PAW double counting = 82187.42585470 -81790.85114622
entropy T*S EENTRO = 0.01160548
eigenvalues EBANDS = -5217.11368585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18403425 eV
energy without entropy = -846.19563973 energy(sigma->0) = -846.18790274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5519959E-04 (-0.4218915E-06)
number of electron 560.0000108 magnetization
augmentation part 41.6898542 magnetization
Broyden mixing:
rms(total) = 0.22663E-03 rms(broyden)= 0.22640E-03
rms(prec ) = 0.26491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8992
8.1306 4.4127 2.8677 2.4926 1.7332 1.0433 1.0433 1.3326 1.3326 0.9801
0.9801 1.1684 1.0334 1.0334 0.9063 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77987.06528732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99107814
PAW double counting = 82187.94131292 -81791.36624841
entropy T*S EENTRO = 0.01160551
eigenvalues EBANDS = -5217.08868413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18408945 eV
energy without entropy = -846.19569496 energy(sigma->0) = -846.18795795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1154642E-04 (-0.2348132E-06)
number of electron 560.0000108 magnetization
augmentation part 41.6897924 magnetization
Broyden mixing:
rms(total) = 0.24037E-03 rms(broyden)= 0.24029E-03
rms(prec ) = 0.26112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8920
8.1461 4.6605 2.9087 2.5140 2.0204 1.1757 1.1757 1.3573 1.3573 0.9874
0.9874 1.0621 1.0621 1.0500 1.0500 0.8648 0.8648 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77987.07505805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99175800
PAW double counting = 82188.21769120 -81791.64247970
entropy T*S EENTRO = 0.01160552
eigenvalues EBANDS = -5217.07975181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18410100 eV
energy without entropy = -846.19570651 energy(sigma->0) = -846.18796950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3348352E-05 (-0.1159765E-06)
number of electron 560.0000108 magnetization
augmentation part 41.6897924 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.67496286
-Hartree energ DENC = -77987.07094290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99176060
PAW double counting = 82188.69123801 -81792.11599976
entropy T*S EENTRO = 0.01160551
eigenvalues EBANDS = -5217.08389967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18410434 eV
energy without entropy = -846.19570986 energy(sigma->0) = -846.18797285
--------------------------------------------------------------------------------------------------------
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 -90.2089 2 -90.2500 3 -90.0520 4 -89.9904 5 -89.9199
6 -90.2147 7 -90.2479 8 -90.0964 9 -90.1936 10 -90.0484
11 -89.9696 12 -90.2844 13 -90.2043 14 -90.1476 15 -90.3567
16 -90.2264 17 -90.9442 18 -90.0037 19 -90.2702 20 -90.1833
21 -90.2572 22 -90.1432 23 -90.1223 24 -90.3767 25 -89.9885
26 -90.4270 27 -90.1809 28 -91.1038 29 -90.5641 30 -90.3190
31 -90.1673 32 -75.5023 33 -76.1868 34 -76.1229 35 -75.8869
36 -76.5144 37 -76.0029 38 -76.1166 39 -75.7190 40 -76.0768
41 -76.2000 42 -76.0840 43 -75.5868 44 -76.1215 45 -76.1397
46 -76.1223 47 -76.4464 48 -75.5272 49 -75.8739 50 -76.0764
51 -76.0162 52 -76.4979 53 -76.1026 54 -76.1322 55 -76.0760
56 -76.0682 57 -76.2149 58 -76.0677 59 -76.2143 60 -76.0511
61 -76.0090 62 -76.3117 63 -75.5326 64 -76.3833 65 -76.1047
66 -76.6917 67 -76.5607 68 -76.3124 69 -76.0832 70 -76.3539
71 -76.0857 72 -76.1812 73 -76.0682 74 -76.3656 75 -76.1904
76 -76.4410 77 -76.2194 78 -76.0894 79 -75.5554 80 -75.9905
81 -76.0648 82 -76.3038 83 -76.5578 84 -76.1153 85 -76.1260
86 -76.6852 87 -76.0671 88 -76.3508 89 -76.0545 90 -76.3124
91 -76.1002 92 -75.6779 93 -76.1189 94 -76.6641 95 -75.9350
96 -76.2206 97 -76.0607 98 -76.1349 99 -75.9363 100 -75.0107
101 -75.8673 102 -38.9897 103 -40.7363 104 -39.0282 105 -40.7126
106 -39.0015 107 -40.7716 108 -39.0329 109 -40.7724 110 -40.2069
111 -40.1468 112 -40.3760 113 -39.9907 114 -39.9937 115 -39.4900
116 -40.0740 117 -39.9994
E-fermi : -1.6664 XC(G=0): -6.1285 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7799 2.00000
3 -21.6856 2.00000
4 -21.5880 2.00000
5 -21.5316 2.00000
6 -21.4811 2.00000
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215 -3.9511 2.00000
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250 -3.1710 2.00000
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255 -3.0683 2.00000
256 -3.0481 2.00000
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258 -3.0333 2.00000
259 -3.0060 2.00000
260 -2.9722 2.00000
261 -2.9701 2.00000
262 -2.9579 2.00000
263 -2.9240 2.00000
264 -2.9201 2.00000
265 -2.8342 2.00000
266 -2.8235 2.00000
267 -2.7805 2.00000
268 -2.7694 2.00000
269 -2.7689 2.00000
270 -2.7190 2.00000
271 -2.6937 2.00000
272 -2.6306 2.00000
273 -2.6031 2.00000
274 -2.5960 2.00000
275 -2.5482 2.00000
276 -2.5263 2.00000
277 -2.5025 2.00000
278 -2.4639 2.00000
279 -2.3535 2.00001
280 -1.8369 2.00454
281 2.7019 -0.00000
282 3.0828 -0.00000
283 3.6704 0.00000
284 4.0997 0.00000
285 4.3582 0.00000
286 4.3858 0.00000
287 4.4839 0.00000
288 4.6253 0.00000
289 4.7145 0.00000
290 4.8726 0.00000
291 4.9717 0.00000
292 5.0839 0.00000
293 5.1702 0.00000
294 5.2389 0.00000
295 5.2677 0.00000
296 5.3584 0.00000
297 5.3819 0.00000
298 5.4406 0.00000
299 5.5518 0.00000
300 5.5631 0.00000
301 5.6684 0.00000
302 5.7313 0.00000
303 5.7752 0.00000
304 5.8831 0.00000
305 5.9043 0.00000
306 5.9720 0.00000
307 6.0226 0.00000
308 6.0680 0.00000
309 6.1514 0.00000
310 6.2041 0.00000
311 6.2220 0.00000
312 6.2553 0.00000
313 6.3385 0.00000
314 6.3522 0.00000
315 6.3744 0.00000
316 6.4149 0.00000
317 6.4459 0.00000
318 6.4875 0.00000
319 6.5071 0.00000
320 6.5579 0.00000
321 6.5807 0.00000
322 6.6189 0.00000
323 6.6259 0.00000
324 6.6683 0.00000
325 6.6999 0.00000
326 6.7166 0.00000
327 6.7588 0.00000
328 6.7833 0.00000
329 6.8151 0.00000
330 6.8445 0.00000
331 6.8664 0.00000
332 6.8937 0.00000
333 6.9157 0.00000
334 6.9592 0.00000
335 6.9897 0.00000
336 7.0004 0.00000
337 7.0574 0.00000
338 7.0852 0.00000
339 7.1085 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7569 2.00000
3 -21.6907 2.00000
4 -21.6181 2.00000
5 -21.5430 2.00000
6 -21.5249 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 -0.003 -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 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.985
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-0.002 -0.003 -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 57475.35110 57313.79751-68786.66202 -10.23872 339.76760 -124.90140
Hartree 67528.37265 67091.97567-56633.24959 28.82328 330.91717 -25.92032
E(xc) -2610.93238 -2609.40952 -2610.57774 0.76069 -0.15088 -0.28046
Local ************************117528.09505 4.93696 -672.96721 108.64741
n-local -804.22981 -796.53694 -781.60431 -9.81536 -0.80037 -4.60526
augment 336.82111 331.79730 329.27393 -0.28512 0.24398 3.13656
Kinetic 10551.72491 10470.09016 10428.88463 -6.00474 3.18063 47.22869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8720682 -26.7343324 -42.2428531 8.1769901 0.1909160 3.3052296
in kB -12.1519660 -19.2551793 -30.4250616 5.8894087 0.1375057 2.3805640
external PRESSURE = -20.6107356 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 0.735E+02 -.920E+03 0.926E+02 -.985E+02 0.943E+03 0.138E+02 0.250E+02 -.228E+02 0.400E-03 -.342E-03 0.435E-03
0.160E+03 -.111E+03 -.876E+03 -.191E+03 0.113E+03 0.863E+03 0.309E+02 -.222E+01 0.128E+02 -.995E-04 -.529E-03 0.200E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.507E-04 0.110E-03 0.702E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.830E-04 -.124E-03 0.485E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.532E-04 0.114E-03 0.634E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.790E-04 0.527E-04 0.532E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.631E-04 0.118E-03 0.449E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.825E-05 -.115E-03 0.516E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.500E-04 0.105E-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 0.259E-04 0.439E-04 0.673E-04
-.310E+02 0.433E+02 -.292E+02 0.365E+02 -.468E+02 0.249E+02 -.543E+01 0.354E+01 0.439E+01 0.131E-03 -.781E-04 0.130E-04
0.462E+02 0.546E+02 -.935E+02 -.520E+02 -.592E+02 0.901E+02 0.574E+01 0.464E+01 0.345E+01 0.249E-04 0.129E-03 0.133E-03
0.509E+02 -.752E+02 -.146E+03 -.561E+02 0.816E+02 0.145E+03 0.532E+01 -.632E+01 0.472E+00 0.980E-04 -.638E-04 0.625E-04
-.247E+02 0.751E+02 -.160E+03 0.271E+02 -.827E+02 0.161E+03 -.240E+01 0.771E+01 -.366E+00 -.992E-04 0.692E-04 0.174E-03
0.304E+02 -.688E+00 -.196E+03 -.346E+02 -.216E+01 0.202E+03 0.427E+01 0.290E+01 -.628E+01 -.319E-04 -.201E-04 0.104E-03
-.870E+02 -.379E+02 -.148E+03 0.946E+02 0.418E+02 0.148E+03 -.743E+01 -.391E+01 0.282E+00 0.170E-03 -.217E-04 0.338E-04
-.187E+02 -.324E+02 -.194E+03 0.226E+02 0.338E+02 0.202E+03 -.362E+01 -.155E+01 -.765E+01 0.368E-04 -.778E-04 0.868E-05
0.524E+02 -.667E+02 -.192E+03 -.545E+02 0.696E+02 0.197E+03 0.200E+01 -.305E+01 -.633E+01 0.897E-05 -.818E-04 -.263E-04
-----------------------------------------------------------------------------------------------
-.970E+02 -.777E+02 0.635E+02 0.115E-11 0.000E+00 0.239E-11 0.971E+02 0.778E+02 -.636E+02 0.227E-02 -.419E-02 0.342E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.010823 0.089110 0.150563
3.60745 1.20693 7.19747 -0.076726 -0.057561 0.000841
2.94679 0.86648 14.27310 -0.071827 0.005605 -0.029785
0.94443 3.87244 3.50819 -0.012375 -0.034055 0.051584
0.87618 3.72096 10.83849 -0.219590 0.434711 -0.567167
3.39064 3.61268 5.35788 -0.005787 0.016657 -0.004688
3.34104 3.37199 12.55231 -0.254478 0.086358 0.455822
1.22142 6.14950 8.95038 -0.116480 -0.207008 0.293882
3.66488 6.08197 7.18600 -0.022841 0.005020 0.120291
3.13992 5.77631 14.40653 -0.119168 -0.018655 -0.247828
1.07195 8.73013 3.43572 0.002806 -0.002190 0.049474
0.82611 8.53496 10.86184 0.249858 -0.167306 0.023455
3.47007 8.49364 5.35472 -0.007215 -0.041922 -0.006684
3.34255 8.19645 12.62446 -0.170867 -0.105235 0.216039
6.05402 1.68671 9.06180 0.036558 -0.048704 -0.143516
8.43817 0.96283 7.22206 0.077961 -0.018801 -0.027461
7.88729 1.21394 14.47391 0.059585 0.021282 0.028946
5.77992 3.59475 3.48153 0.052430 -0.013847 0.063026
5.81259 4.13731 10.80144 -0.177086 0.857255 -0.221875
8.21829 3.38571 5.37797 0.024772 0.041717 -0.004521
8.13420 3.44559 12.55845 0.004924 0.006639 0.058755
6.12592 6.61369 9.02469 -0.052731 -0.057517 0.181316
8.50051 5.89070 7.14882 0.064728 0.033129 0.103166
7.91536 6.42533 15.31867 -0.133237 -0.096960 -0.038268
5.85112 8.47203 3.45956 0.038860 0.000160 0.079845
5.71534 9.01134 10.85393 0.344886 -0.654724 0.520675
8.31669 8.28469 5.30648 -0.000386 0.005920 -0.028722
8.15064 8.33943 12.78179 0.040218 -0.012267 0.004850
9.38170 3.78649 15.25235 0.048143 -0.078683 -0.002175
5.24165 2.21516 15.27536 -0.014873 0.194280 0.082288
5.62409 5.00996 16.78157 0.437690 -0.111643 0.219418
0.66226 0.16681 2.42295 -0.009947 -0.011605 -0.010921
0.75887 0.29854 10.27441 -0.099378 0.019218 -0.093857
2.90234 2.36454 6.28998 0.002065 0.025815 -0.001036
2.93952 1.81551 12.93484 0.036093 -0.008953 -0.081966
1.46938 2.63659 2.52250 0.010053 0.029493 -0.017930
1.48663 2.71351 9.72389 -0.014809 -0.195039 -0.140998
4.03951 4.78911 6.27773 0.020830 -0.094034 -0.044919
3.44348 4.26818 13.92095 -0.008179 0.195183 0.153326
4.49760 3.02877 4.31449 0.042136 -0.020817 -0.026791
4.33448 3.67200 11.26242 -0.279845 -0.672883 0.940909
2.13493 4.26225 4.55615 -0.054243 0.021800 -0.017168
1.90260 3.96780 12.03129 0.067299 -0.069545 -0.031998
2.56977 0.70314 8.34894 0.046936 -0.005017 -0.053494
1.46211 0.70433 14.93880 0.086350 -0.056393 -0.126052
0.10127 1.42851 7.87645 -0.049947 0.020637 -0.064550
8.74542 2.25030 15.42885 -0.052666 0.057131 -0.038151
0.45962 5.08884 2.57202 -0.005445 -0.000368 -0.003248
0.65559 5.15467 10.10537 -0.261194 0.181868 -0.481739
2.96912 7.25033 6.28584 -0.015916 0.067857 -0.046812
3.68144 6.71216 13.17799 -0.097303 -0.031693 0.104191
1.58035 7.44972 2.50044 0.007708 -0.014111 -0.014945
1.36834 7.60243 9.65692 -0.026094 0.107728 -0.013262
4.07443 9.68731 6.28742 0.020676 -0.047089 -0.014612
3.65522 9.20777 13.85983 -0.071742 -0.047733 -0.016322
4.60886 7.90561 4.34981 0.031308 0.003394 -0.012594
4.25067 8.49844 11.33230 0.379753 0.176576 -0.473684
2.24022 9.12930 4.50392 -0.039502 0.024724 -0.012857
1.78796 8.42137 12.17414 0.104043 0.035151 0.051466
2.66471 5.64461 8.39878 0.075712 0.021127 -0.103084
0.24468 6.27738 7.66230 -0.027920 0.060301 -0.111377
8.96873 5.25591 15.91343 0.103880 0.010039 -0.043910
5.40179 9.64412 2.45033 0.004956 -0.013365 -0.020448
5.57307 0.80063 10.34514 0.071507 -0.030165 0.206408
7.93010 1.91788 6.01076 -0.029299 0.041187 0.002456
7.61862 1.96233 13.03381 -0.013402 0.017558 0.021684
6.30340 2.32626 2.53849 -0.015479 0.014143 -0.014669
6.38445 3.18246 9.61212 0.060026 -0.083041 0.150521
8.53081 4.35370 6.64493 -0.011364 -0.108590 -0.074017
8.96534 4.17948 13.72352 -0.022290 0.036391 0.080928
9.46665 3.22759 4.35691 0.072275 -0.026139 -0.038442
9.18737 3.20005 11.41404 1.119988 -0.347966 -1.815424
6.94432 3.96806 4.55966 -0.064135 0.016144 -0.024562
6.85011 4.26160 12.04742 0.039383 -0.016347 0.042873
7.35881 0.96868 8.43178 -0.076440 0.022888 0.042480
6.47144 1.08083 15.30537 0.085792 -0.158692 -0.000606
4.91743 1.83061 7.91856 0.048048 0.010088 0.046221
3.81443 1.47421 15.51991 -0.031310 0.035340 0.035143
5.36508 4.78358 2.47861 -0.008437 0.009899 -0.039863
5.69316 5.66081 10.26478 -0.221396 0.068484 -0.377552
8.01512 6.79763 5.89224 -0.033033 0.056552 -0.035787
8.07654 7.00218 13.75577 -0.010552 -0.000755 -0.024999
6.34351 7.18914 2.52059 0.007952 0.007480 -0.018184
6.28342 8.11344 9.62901 -0.023570 0.094282 -0.111537
8.63301 9.22321 6.59846 0.007734 -0.044485 -0.018850
8.57057 9.53716 13.93979 -0.027947 0.085596 0.000525
9.56397 8.15141 4.28599 0.080991 -0.023329 -0.026112
9.09184 8.09275 11.38789 -0.991208 0.341073 2.081808
7.04670 8.88143 4.49138 -0.080261 0.045191 -0.042949
6.71713 8.83933 12.16048 0.068572 -0.021971 0.076725
7.52852 6.07982 8.43060 -0.008105 -0.014555 -0.046962
6.45266 5.74425 15.51456 -0.191222 0.159610 0.030986
5.03364 6.65883 7.83177 -0.021383 0.016740 -0.087923
4.00284 5.85060 15.81901 -0.221980 0.142472 -0.055720
5.33069 3.44445 16.30844 -0.107081 0.057351 -0.055918
5.26760 2.68219 13.68512 -0.113011 0.051722 -0.043494
8.14262 7.64685 16.39024 0.068297 0.051707 0.050271
1.16950 3.59057 15.76527 -0.035289 0.027537 -0.012621
1.63492 6.34107 14.71707 0.118064 -0.104071 0.063879
6.80673 4.71800 17.94013 0.228446 -0.029099 0.111261
4.58111 5.72041 17.94617 -0.117114 -0.057430 -0.263393
0.96997 1.11061 2.51920 0.001811 -0.015788 -0.006069
1.91101 2.92067 1.70578 0.005926 -0.015902 0.006971
0.89969 5.98315 2.57297 0.006631 0.002338 -0.000271
2.01151 7.69841 1.66639 -0.002077 -0.011448 0.024663
5.73694 0.83651 2.53741 0.005109 -0.010971 -0.021180
6.67964 2.59178 1.68331 0.003187 -0.010936 0.008759
5.73957 5.70577 2.54378 0.014119 0.012520 -0.001128
6.73312 7.44186 1.66745 0.008902 -0.018024 0.018466
5.95993 2.22449 13.15776 0.006747 0.021800 0.026263
0.78805 0.14800 14.50143 -0.038644 0.019557 0.040993
7.50556 8.37613 16.30811 0.045754 0.088148 0.074536
1.44030 2.64764 15.79567 -0.011609 0.084111 -0.002341
1.14227 5.97414 15.47797 0.043439 0.047314 -0.079494
7.65300 5.18235 17.88380 0.140040 -0.013820 -0.122390
5.00121 5.88930 18.79690 0.319508 -0.172155 0.265394
3.70794 6.27908 16.67882 -0.093203 -0.189701 -0.560469
-----------------------------------------------------------------------------------
total drift: 0.065536 0.039449 0.016603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1841043449 eV
energy without entropy= -846.1957098594 energy(sigma->0) = -846.18797285
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.117
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 2.095
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 0.618 0.946 0.471 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 2.090
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 0.594 0.886 0.434 1.913
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 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.966 0.010 4.216
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 4.233
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 4.231
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 2.962 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 2.983 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 1.237 2.989 0.008 4.234
95 1.227 2.994 0.004 4.226
96 1.245 2.980 0.010 4.235
97 1.245 2.953 0.011 4.209
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 4.210
101 1.245 2.952 0.011 4.208
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 0.153
114 0.149 0.006 0.000 0.155
115 0.155 0.006 0.000 0.161
116 0.157 0.006 0.000 0.163
117 0.137 0.006 0.000 0.143
--------------------------------------------------
tot 108.08 239.23 16.06 363.37
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1113.388
User time (sec): 922.666
System time (sec): 190.723
Elapsed time (sec): 1113.581
Maximum memory used (kb): 941492.
Average memory used (kb): N/A
Minor page faults: 290152
Major page faults: 0
Voluntary context switches: 22895