iterations/neb0_image07_iter75_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 2025.07.02 00:30:51
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.594 0.613- 39 1.61 94 1.63 51 1.63 99 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.538- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.661 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.597 0.504 0.719- 95 1.64 92 1.66 100 1.67 101 1.67
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.186 0.552- 3 1.65 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.351 0.439 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.371 0.688 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.869 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.542 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 17 1.64 21 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.430 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.654- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.719 0.588- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.590 0.665- 24 1.64 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.672- 117 0.97 10 1.63
95 0.550 0.351 0.698- 30 1.61 31 1.64
96 0.540 0.278 0.585- 110 0.98 30 1.65
97 0.838 0.787 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.97 10 1.63
100 0.723 0.467 0.765- 115 0.97 31 1.67
101 0.489 0.580 0.765- 116 0.98 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.231 0.563- 96 0.98
111 0.080 0.016 0.619- 45 0.98
112 0.773 0.862 0.698- 97 0.97
113 0.148 0.274 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.801 0.529 0.765- 100 0.97
116 0.530 0.582 0.803- 101 0.98
117 0.371 0.653 0.706- 94 0.97
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)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.302268780 0.089092750 0.609176620
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342377020 0.347986690 0.536553120
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316634070 0.594458060 0.613432330
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340762940 0.841823770 0.538489350
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809043820 0.124944670 0.617953130
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833705810 0.354279160 0.536202260
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813262760 0.661260950 0.654251430
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835425520 0.856863170 0.545579190
0.963180790 0.389853630 0.650876500
0.537951410 0.226510530 0.652628020
0.596944190 0.504213500 0.719441600
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303031340 0.186402950 0.551656230
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.351110710 0.439106900 0.594538610
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193670060 0.405925370 0.513949000
0.262802610 0.072679470 0.356440280
0.149822370 0.072700710 0.637003370
0.009476160 0.147120430 0.336272340
0.896727810 0.232259450 0.658582980
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371297360 0.688024500 0.560285510
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373779040 0.944436310 0.591909150
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182031500 0.868521800 0.520015930
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924028630 0.542298810 0.678754860
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780318830 0.202173700 0.556813900
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917541330 0.430094410 0.586257140
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702205150 0.437579320 0.514440360
0.754273190 0.099930330 0.359976310
0.663887600 0.109068460 0.653719510
0.503729170 0.188385610 0.338070050
0.390130660 0.152865890 0.662656790
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825459220 0.719414210 0.587536150
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878695350 0.979346060 0.595208110
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688403130 0.907618140 0.519283400
0.771688900 0.624455430 0.359925960
0.663142540 0.589984600 0.664792760
0.515654500 0.683876040 0.334365410
0.404829080 0.605744820 0.672280340
0.550274110 0.350748160 0.697866780
0.539666500 0.278128680 0.585408840
0.838400130 0.786741740 0.700001750
0.119934440 0.369876410 0.672795650
0.160912170 0.650252180 0.625099200
0.723464190 0.466575080 0.764622600
0.489093580 0.580230200 0.765212850
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.610675510 0.231225650 0.562770420
0.079549830 0.015709890 0.619013200
0.773409520 0.862097030 0.697631260
0.147910650 0.273524230 0.674017430
0.112221370 0.615600090 0.658393490
0.801121270 0.528565340 0.764801120
0.530495740 0.582011930 0.803270310
0.370819280 0.652887780 0.706051070
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30226878 0.08909275 0.60917662
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34237702 0.34798669 0.53655312
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31663407 0.59445806 0.61343233
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34076294 0.84182377 0.53848935
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80904382 0.12494467 0.61795313
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83370581 0.35427916 0.53620226
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81326276 0.66126095 0.65425143
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83542552 0.85686317 0.54557919
0.96318079 0.38985363 0.65087650
0.53795141 0.22651053 0.65262802
0.59694419 0.50421350 0.71944160
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30303134 0.18640295 0.55165623
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35111071 0.43910690 0.59453861
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19367006 0.40592537 0.51394900
0.26280261 0.07267947 0.35644028
0.14982237 0.07270071 0.63700337
0.00947616 0.14712043 0.33627234
0.89672781 0.23225945 0.65858298
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37129736 0.68802450 0.56028551
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37377904 0.94443631 0.59190915
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18203150 0.86852180 0.52001593
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92402863 0.54229881 0.67875486
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78031883 0.20217370 0.55681390
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91754133 0.43009441 0.58625714
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70220515 0.43757932 0.51444036
0.75427319 0.09993033 0.35997631
0.66388760 0.10906846 0.65371951
0.50372917 0.18838561 0.33807005
0.39013066 0.15286589 0.66265679
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82545922 0.71941421 0.58753615
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87869535 0.97934606 0.59520811
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68840313 0.90761814 0.51928340
0.77168890 0.62445543 0.35992596
0.66314254 0.58998460 0.66479276
0.51565450 0.68387604 0.33436541
0.40482908 0.60574482 0.67228034
0.55027411 0.35074816 0.69786678
0.53966650 0.27812868 0.58540884
0.83840013 0.78674174 0.70000175
0.11993444 0.36987641 0.67279565
0.16091217 0.65025218 0.62509920
0.72346419 0.46657508 0.76462260
0.48909358 0.58023020 0.76521285
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61067551 0.23122565 0.56277042
0.07954983 0.01570989 0.61901320
0.77340952 0.86209703 0.69763126
0.14791065 0.27352423 0.67401743
0.11222137 0.61560009 0.65839349
0.80112127 0.52856534 0.76480112
0.53049574 0.58201193 0.80327031
0.37081928 0.65288778 0.70605107
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94540372 0.86814827 14.27159492
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33623124 3.39089366 12.57019480
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08538370 5.79258956 14.37129633
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32050313 8.20300020 12.61555618
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88358188 1.21750085 14.47720818
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12389620 3.45220950 12.56197496
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92469258 6.44353830 15.32759314
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14065360 8.34954892 12.78165468
9.38554184 3.79885852 15.24852636
5.24197068 2.20719109 15.28956041
5.81681521 4.91321769 16.85484758
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95283435 1.81636999 12.92402563
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.42133511 4.27879815 13.92866030
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88718304 3.95546670 12.04063271
2.56083273 0.70821201 8.35056882
1.45991712 0.70841898 14.92351111
0.09233874 1.43358855 7.87808077
8.73800273 2.26321040 15.42907131
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61804029 6.70433090 13.12618964
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64222258 9.20288962 13.86705816
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77377319 8.46315435 12.18276680
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00403066 5.28433314 15.90165166
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60367638 1.97004523 13.04485787
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94081633 4.19097756 13.73464467
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84251169 4.26391292 12.05214413
7.34987933 0.97375311 8.43340980
6.46913322 1.06279798 15.31513149
4.90849823 1.83568967 7.92019695
3.80155799 1.48957415 15.52451123
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04353879 7.01020227 13.76460891
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56228867 9.54306140 13.94434513
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70802039 8.84412159 12.16560532
7.51958358 6.08489354 8.43223021
6.46187312 5.74899874 15.57455205
5.02470246 6.66390697 7.83340583
3.94478410 5.90257136 15.74996868
5.36204702 3.41780231 16.34939960
5.25868307 2.71017486 13.71477097
8.16963915 7.66626327 16.39941700
1.16867956 3.60419410 15.76204119
1.56797968 6.33626532 14.64462403
7.04966658 4.54645688 17.91333359
4.76588435 5.65394874 17.92716178
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.95061759 2.25313673 13.18440531
0.77515900 0.15308220 14.50204317
7.53634985 8.40054933 16.34388192
1.44128871 2.66530762 15.79066466
1.09352094 5.99860427 15.42463200
7.80638201 5.15050981 17.91751590
5.16932025 5.67131049 18.81875978
3.61338173 6.36194745 16.54113853
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1345
Maximum index for augmentation-charges 1355 (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) : 0.4238118E+04 (-0.2386377E+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 = 46038.23055183
-Hartree energ DENC = -76144.14818638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09062633
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01790614
eigenvalues EBANDS = -1929.09693728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.11806477 eV
energy without entropy = 4238.13597091 energy(sigma->0) = 4238.12403348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667103E+04 (-0.4569203E+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 = 46038.23055183
-Hartree energ DENC = -76144.14818638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09062633
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01472879
eigenvalues EBANDS = -6596.23221411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.98457713 eV
energy without entropy = -428.99930593 energy(sigma->0) = -428.98948673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138086E+03 (-0.5116206E+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 = 46038.23055183
-Hartree energ DENC = -76144.14818638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09062633
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16251116
eigenvalues EBANDS = -7110.18864233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79322298 eV
energy without entropy = -942.95573414 energy(sigma->0) = -942.84739337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222826E+02 (-0.1218296E+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 = 46038.23055183
-Hartree energ DENC = -76144.14818638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09062633
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16886654
eigenvalues EBANDS = -7122.42326239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02148766 eV
energy without entropy = -955.19035421 energy(sigma->0) = -955.07777651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4009228E+00 (-0.4003771E+00)
number of electron 560.0000125 magnetization
augmentation part 51.8899692 magnetization
Broyden mixing:
rms(total) = 0.81239E+01 rms(broyden)= 0.81183E+01
rms(prec ) = 0.84366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -76144.14818638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09062633
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16801688
eigenvalues EBANDS = -7122.82333549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42241043 eV
energy without entropy = -955.59042731 energy(sigma->0) = -955.47841605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1078981E+03 (-0.4709917E+02)
number of electron 560.0000107 magnetization
augmentation part 42.2542909 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77470.32404655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91319149
PAW double counting = 45881.88780808 -45485.25366527
entropy T*S EENTRO = 0.07588169
eigenvalues EBANDS = -5748.77122731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52433503 eV
energy without entropy = -847.60021673 energy(sigma->0) = -847.54962893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6816498E+00 (-0.1490372E+01)
number of electron 560.0000107 magnetization
augmentation part 41.5692277 magnetization
Broyden mixing:
rms(total) = 0.14856E+01 rms(broyden)= 0.14854E+01
rms(prec ) = 0.15151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2516 1.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77686.47564716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06201251
PAW double counting = 65434.57562263 -65037.62373529
entropy T*S EENTRO = 0.10607880
eigenvalues EBANDS = -5543.43473951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84268519 eV
energy without entropy = -846.94876399 energy(sigma->0) = -846.87804479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2639090E+00 (-0.2626801E+00)
number of electron 560.0000109 magnetization
augmentation part 41.7882611 magnetization
Broyden mixing:
rms(total) = 0.59960E+00 rms(broyden)= 0.59950E+00
rms(prec ) = 0.61862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
1.0762 1.0762 2.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77794.81493442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17112106
PAW double counting = 75984.71854604 -75587.78133320
entropy T*S EENTRO = 0.01166982
eigenvalues EBANDS = -5438.83156833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57877621 eV
energy without entropy = -846.59044602 energy(sigma->0) = -846.58266614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1202895E+00 (-0.7173007E-01)
number of electron 560.0000109 magnetization
augmentation part 41.7108920 magnetization
Broyden mixing:
rms(total) = 0.14035E+00 rms(broyden)= 0.14018E+00
rms(prec ) = 0.15705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
2.4841 1.2283 0.9382 1.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77906.00505829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12896452
PAW double counting = 82481.29103138 -82084.89326685
entropy T*S EENTRO = 0.05004995
eigenvalues EBANDS = -5331.97793026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45848672 eV
energy without entropy = -846.50853667 energy(sigma->0) = -846.47517003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.1831262E-01 (-0.2071921E-01)
number of electron 560.0000105 magnetization
augmentation part 41.6754885 magnetization
Broyden mixing:
rms(total) = 0.15064E+00 rms(broyden)= 0.15008E+00
rms(prec ) = 0.16799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.5131 1.2412 1.0851 0.7586 0.5505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77949.48257594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34114036
PAW double counting = 83093.17136541 -82696.80153257
entropy T*S EENTRO = 0.07421132
eigenvalues EBANDS = -5289.72713073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47679933 eV
energy without entropy = -846.55101065 energy(sigma->0) = -846.50153644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5867533E-01 (-0.4325194E-02)
number of electron 560.0000106 magnetization
augmentation part 41.6741149 magnetization
Broyden mixing:
rms(total) = 0.10291E+00 rms(broyden)= 0.10283E+00
rms(prec ) = 0.11529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.5368 1.3032 1.0733 0.7705 0.6658 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77951.73224898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43702637
PAW double counting = 83050.28100408 -82653.88990924
entropy T*S EENTRO = 0.11921331
eigenvalues EBANDS = -5287.58093237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41812400 eV
energy without entropy = -846.53733732 energy(sigma->0) = -846.45786178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.4512325E-02 (-0.8878074E-02)
number of electron 560.0000107 magnetization
augmentation part 41.6782186 magnetization
Broyden mixing:
rms(total) = 0.10116E+00 rms(broyden)= 0.10048E+00
rms(prec ) = 0.11873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
2.5611 1.6555 1.0353 0.9890 0.9890 0.4511 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77959.39083486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54177740
PAW double counting = 82931.42411372 -82534.99565131
entropy T*S EENTRO = 0.12298563
eigenvalues EBANDS = -5280.06372509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41361168 eV
energy without entropy = -846.53659731 energy(sigma->0) = -846.45460689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1475882E-02 (-0.7875786E-02)
number of electron 560.0000108 magnetization
augmentation part 41.6800767 magnetization
Broyden mixing:
rms(total) = 0.11663E+00 rms(broyden)= 0.11590E+00
rms(prec ) = 0.14008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
2.5697 1.5007 1.0634 1.0243 1.0243 0.4882 0.4882 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77974.77367757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67462203
PAW double counting = 82652.97953376 -82256.49039054
entropy T*S EENTRO = 0.13395266
eigenvalues EBANDS = -5264.88685073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41508756 eV
energy without entropy = -846.54904022 energy(sigma->0) = -846.45973845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1645372E-01 (-0.7303047E-02)
number of electron 560.0000106 magnetization
augmentation part 41.6780876 magnetization
Broyden mixing:
rms(total) = 0.37577E-01 rms(broyden)= 0.36694E-01
rms(prec ) = 0.47445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
2.5602 1.9277 1.0086 1.0086 0.9945 0.8206 0.4574 0.4574 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77977.61428501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69207346
PAW double counting = 82673.91346291 -82277.42519511
entropy T*S EENTRO = 0.13237918
eigenvalues EBANDS = -5262.04479210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39863384 eV
energy without entropy = -846.53101302 energy(sigma->0) = -846.44276023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1045794E-02 (-0.1398378E-02)
number of electron 560.0000107 magnetization
augmentation part 41.6766676 magnetization
Broyden mixing:
rms(total) = 0.40152E-01 rms(broyden)= 0.40084E-01
rms(prec ) = 0.50919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
2.5844 2.3085 1.0159 1.0159 1.0334 1.0334 0.8756 0.4538 0.4538 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -77989.69347576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77784368
PAW double counting = 82487.91922507 -82091.38876014
entropy T*S EENTRO = 0.13568824
eigenvalues EBANDS = -5250.09583195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39758805 eV
energy without entropy = -846.53327629 energy(sigma->0) = -846.44281746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2277239E-02 (-0.7922024E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6763601 magnetization
Broyden mixing:
rms(total) = 0.25134E-01 rms(broyden)= 0.25085E-01
rms(prec ) = 0.32950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
2.5912 2.5912 1.1363 1.1363 1.0753 1.0753 0.6914 0.6914 0.4521 0.4521
0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78002.35045509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84707655
PAW double counting = 82385.02638845 -81988.46147465
entropy T*S EENTRO = 0.13782485
eigenvalues EBANDS = -5237.54239374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39531081 eV
energy without entropy = -846.53313566 energy(sigma->0) = -846.44125242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.7574309E-03 (-0.4587562E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6772698 magnetization
Broyden mixing:
rms(total) = 0.22382E-01 rms(broyden)= 0.22336E-01
rms(prec ) = 0.29505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
2.6568 2.4072 1.3020 1.3020 1.0603 1.0603 0.8017 0.8017 0.4521 0.4521
0.4682 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78010.78355588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88015777
PAW double counting = 82341.50871479 -81944.92622072
entropy T*S EENTRO = 0.13963371
eigenvalues EBANDS = -5229.16252073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39606824 eV
energy without entropy = -846.53570195 energy(sigma->0) = -846.44261281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1773216E-02 (-0.4949205E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6772149 magnetization
Broyden mixing:
rms(total) = 0.24716E-01 rms(broyden)= 0.24537E-01
rms(prec ) = 0.29932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
2.7719 2.6086 1.4137 1.4137 1.1243 1.1243 0.8050 0.7735 0.7735 0.4530
0.4530 0.4828 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78017.93219840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90228707
PAW double counting = 82386.87513509 -81990.29081811
entropy T*S EENTRO = 0.13932928
eigenvalues EBANDS = -5222.03929921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39784145 eV
energy without entropy = -846.53717073 energy(sigma->0) = -846.44428455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.2097203E-02 (-0.5216221E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6763891 magnetization
Broyden mixing:
rms(total) = 0.17797E-01 rms(broyden)= 0.17546E-01
rms(prec ) = 0.21207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
3.2400 2.6199 1.6153 1.2402 1.2402 1.1802 0.8901 0.8901 0.6706 0.6706
0.4550 0.4550 0.4225 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78025.77394927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92883463
PAW double counting = 82372.09873239 -81975.50807471
entropy T*S EENTRO = 0.14234474
eigenvalues EBANDS = -5214.23554927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39993866 eV
energy without entropy = -846.54228340 energy(sigma->0) = -846.44738691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2453998E-02 (-0.1269341E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6755954 magnetization
Broyden mixing:
rms(total) = 0.70296E-02 rms(broyden)= 0.70096E-02
rms(prec ) = 0.89666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
3.6245 2.6233 2.0690 1.1124 1.1124 1.0952 1.0481 1.0481 0.7178 0.7178
0.4551 0.4551 0.5972 0.4639 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78031.67012065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95053846
PAW double counting = 82382.72184669 -81986.12955823
entropy T*S EENTRO = 0.14245301
eigenvalues EBANDS = -5208.36527477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40239266 eV
energy without entropy = -846.54484567 energy(sigma->0) = -846.44987699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2063339E-02 (-0.7720659E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6757913 magnetization
Broyden mixing:
rms(total) = 0.80105E-02 rms(broyden)= 0.79521E-02
rms(prec ) = 0.97266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
4.3947 2.6252 2.1825 1.3662 1.3662 1.0686 1.0073 1.0073 0.7472 0.7472
0.4551 0.4551 0.6440 0.6440 0.4557 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78035.24913861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95762484
PAW double counting = 82396.36326949 -81999.77155000
entropy T*S EENTRO = 0.14241300
eigenvalues EBANDS = -5204.79479753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40445599 eV
energy without entropy = -846.54686899 energy(sigma->0) = -846.45192699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1839384E-02 (-0.2250713E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6754787 magnetization
Broyden mixing:
rms(total) = 0.38820E-02 rms(broyden)= 0.38734E-02
rms(prec ) = 0.47207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
5.5118 2.6384 2.0569 2.0021 1.1130 1.1130 1.0438 1.0438 0.8116 0.8116
0.7569 0.7569 0.4550 0.4550 0.5573 0.4633 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78038.59782090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96485803
PAW double counting = 82405.75850429 -82009.16930274
entropy T*S EENTRO = 0.14293439
eigenvalues EBANDS = -5201.45319128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40629538 eV
energy without entropy = -846.54922977 energy(sigma->0) = -846.45394018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.9947753E-03 (-0.1331922E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6754569 magnetization
Broyden mixing:
rms(total) = 0.35149E-02 rms(broyden)= 0.34917E-02
rms(prec ) = 0.42136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
6.0894 2.8002 2.5472 1.6146 1.2337 1.2337 1.0709 1.0709 1.0432 0.8047
0.8047 0.4551 0.4551 0.6465 0.6465 0.2175 0.5570 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78040.10654539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96606544
PAW double counting = 82408.13655238 -82011.54895976
entropy T*S EENTRO = 0.14296498
eigenvalues EBANDS = -5199.94509063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40729015 eV
energy without entropy = -846.55025514 energy(sigma->0) = -846.45494515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.4570966E-03 (-0.1100400E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6754074 magnetization
Broyden mixing:
rms(total) = 0.16506E-02 rms(broyden)= 0.16075E-02
rms(prec ) = 0.19661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
6.4835 2.8452 2.5588 1.5219 1.5219 1.3628 0.9192 0.9192 0.9938 0.9938
0.7979 0.7979 0.4551 0.4551 0.6249 0.6249 0.2175 0.5421 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78040.62059940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96402038
PAW double counting = 82414.19817411 -82017.61220623
entropy T*S EENTRO = 0.14281048
eigenvalues EBANDS = -5199.42766941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40774725 eV
energy without entropy = -846.55055773 energy(sigma->0) = -846.45535074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.2148384E-03 (-0.3129376E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6754499 magnetization
Broyden mixing:
rms(total) = 0.14636E-02 rms(broyden)= 0.14593E-02
rms(prec ) = 0.17395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
6.6761 2.9586 2.5697 1.6711 1.6711 1.1597 1.1597 0.9967 0.9967 0.9180
0.9180 0.7618 0.7618 0.4551 0.4551 0.6574 0.6574 0.2175 0.5310 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78040.84021531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96390525
PAW double counting = 82413.94745501 -82017.36147870
entropy T*S EENTRO = 0.14271832
eigenvalues EBANDS = -5199.20806948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40796209 eV
energy without entropy = -846.55068040 energy(sigma->0) = -846.45553486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1525805E-03 (-0.1036001E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6754016 magnetization
Broyden mixing:
rms(total) = 0.81250E-03 rms(broyden)= 0.81154E-03
rms(prec ) = 0.10224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
7.3249 3.2691 2.5118 2.0560 2.0560 1.2041 1.2041 1.1078 1.0098 1.0098
0.8789 0.8789 0.7941 0.7941 0.4551 0.4551 0.6515 0.6515 0.2175 0.4563
0.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78040.97186177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96393557
PAW double counting = 82412.87399875 -82016.28815104
entropy T*S EENTRO = 0.14275343
eigenvalues EBANDS = -5199.07651243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40811467 eV
energy without entropy = -846.55086810 energy(sigma->0) = -846.45569915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1402129E-03 (-0.9371886E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6754181 magnetization
Broyden mixing:
rms(total) = 0.44185E-03 rms(broyden)= 0.43841E-03
rms(prec ) = 0.52613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
7.6796 3.6467 2.6986 2.4967 1.6649 1.2770 1.2770 0.9169 0.9169 1.0292
1.0292 1.0047 1.0047 0.7781 0.7781 0.4551 0.4551 0.6437 0.6437 0.2175
0.5314 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78041.08131168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96373094
PAW double counting = 82410.70759494 -82014.12138888
entropy T*S EENTRO = 0.14271236
eigenvalues EBANDS = -5198.96731539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40825488 eV
energy without entropy = -846.55096725 energy(sigma->0) = -846.45582567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2842000E-04 (-0.6659110E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6754030 magnetization
Broyden mixing:
rms(total) = 0.54577E-03 rms(broyden)= 0.54160E-03
rms(prec ) = 0.61866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
7.6542 3.6749 2.6695 2.5278 1.9448 1.2307 1.2307 0.9598 0.9598 1.0294
1.0294 0.9879 0.9879 0.7894 0.7894 0.4551 0.4551 0.6451 0.6451 0.2175
0.5294 0.4567 0.4808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78041.12650340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96411266
PAW double counting = 82410.44540027 -82013.85905208
entropy T*S EENTRO = 0.14270408
eigenvalues EBANDS = -5198.92266766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40828330 eV
energy without entropy = -846.55098738 energy(sigma->0) = -846.45585133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5916067E-05 (-0.2055417E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6754030 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.23055183
-Hartree energ DENC = -78041.10525679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96406860
PAW double counting = 82410.50434522 -82013.91792887
entropy T*S EENTRO = 0.14266181
eigenvalues EBANDS = -5198.94390202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40828922 eV
energy without entropy = -846.55095103 energy(sigma->0) = -846.45584316
--------------------------------------------------------------------------------------------------------
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 -90.1093 2 -90.1280 3 -90.1390 4 -89.9153 5 -89.9442
6 -90.1108 7 -90.2439 8 -90.0537 9 -90.0754 10 -89.6888
11 -89.9156 12 -90.2517 13 -90.1090 14 -90.0774 15 -90.2497
16 -90.0860 17 -90.9931 18 -89.9190 19 -90.2270 20 -90.0739
21 -90.2909 22 -90.0331 23 -89.9999 24 -90.5191 25 -89.9204
26 -90.3764 27 -90.0871 28 -91.1432 29 -90.6150 30 -90.4682
31 -90.2375 32 -75.4679 33 -76.1051 34 -75.9982 35 -75.9988
36 -76.4600 37 -75.9539 38 -75.9890 39 -75.6093 40 -75.9874
41 -76.1653 42 -76.0074 43 -75.6983 44 -75.9928 45 -76.2211
46 -75.9662 47 -76.4912 48 -75.4499 49 -75.9367 50 -75.9511
51 -75.9161 52 -76.4471 53 -76.0873 54 -76.0103 55 -76.1103
56 -75.9940 57 -76.1640 58 -76.0039 59 -76.1894 60 -75.9455
61 -75.9058 62 -76.3559 63 -75.4558 64 -76.3030 65 -75.9547
66 -76.7374 67 -76.4915 68 -76.2340 69 -75.9444 70 -76.4170
71 -76.0031 72 -76.2160 73 -75.9974 74 -76.3688 75 -76.0393
76 -76.5147 77 -76.0883 78 -76.2064 79 -75.4531 80 -75.9058
81 -75.9317 82 -76.3606 83 -76.4971 84 -76.0210 85 -75.9857
86 -76.7431 87 -76.0141 88 -76.3571 89 -76.0103 90 -76.3036
91 -75.9562 92 -75.9291 93 -75.9779 94 -76.0214 95 -76.2101
96 -76.3334 97 -76.1625 98 -76.1887 99 -75.7081 100 -75.7267
101 -76.0282 102 -38.9467 103 -40.6885 104 -38.9600 105 -40.6687
106 -38.9285 107 -40.7136 108 -38.9462 109 -40.7214 110 -40.2775
111 -40.2154 112 -40.4655 113 -40.0853 114 -39.8852 115 -40.0660
116 -40.1430 117 -40.0669
E-fermi : -2.3011 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2166 2.00000
2 -21.7018 2.00000
3 -21.6489 2.00000
4 -21.5375 2.00000
5 -21.5058 2.00000
6 -21.4081 2.00000
7 -21.3915 2.00000
8 -21.3426 2.00000
9 -21.3084 2.00000
10 -21.2888 2.00000
11 -21.2740 2.00000
12 -21.2592 2.00000
13 -21.2052 2.00000
14 -21.1007 2.00000
15 -21.0808 2.00000
16 -20.9751 2.00000
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19 -20.8665 2.00000
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27 -20.4712 2.00000
28 -20.4304 2.00000
29 -20.3700 2.00000
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31 -20.3037 2.00000
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33 -20.2561 2.00000
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35 -20.1828 2.00000
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37 -20.0985 2.00000
38 -20.0857 2.00000
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55 -19.6820 2.00000
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57 -19.6662 2.00000
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60 -19.6362 2.00000
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63 -19.6170 2.00000
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79 -10.6315 2.00000
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90 -9.6003 2.00000
91 -9.5610 2.00000
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93 -9.0330 2.00000
94 -8.8982 2.00000
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99 -8.6925 2.00000
100 -8.6435 2.00000
101 -8.5766 2.00000
102 -8.5141 2.00000
103 -8.4553 2.00000
104 -8.3334 2.00000
105 -8.2922 2.00000
106 -8.2618 2.00000
107 -8.1507 2.00000
108 -8.1222 2.00000
109 -8.0243 2.00000
110 -8.0182 2.00000
111 -8.0094 2.00000
112 -7.9804 2.00000
113 -7.9222 2.00000
114 -7.8981 2.00000
115 -7.8751 2.00000
116 -7.8476 2.00000
117 -7.8211 2.00000
118 -7.8026 2.00000
119 -7.7751 2.00000
120 -7.7321 2.00000
121 -7.7035 2.00000
122 -7.6726 2.00000
123 -7.6651 2.00000
124 -7.6154 2.00000
125 -7.5755 2.00000
126 -7.5456 2.00000
127 -7.5258 2.00000
128 -7.4830 2.00000
129 -7.4600 2.00000
130 -7.4521 2.00000
131 -7.4138 2.00000
132 -7.3806 2.00000
133 -7.3447 2.00000
134 -7.3381 2.00000
135 -7.3224 2.00000
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137 -7.2022 2.00000
138 -7.1833 2.00000
139 -6.9976 2.00000
140 -6.9242 2.00000
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142 -6.3744 2.00000
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144 -5.8462 2.00000
145 -5.7316 2.00000
146 -5.6971 2.00000
147 -5.6537 2.00000
148 -5.5995 2.00000
149 -5.5268 2.00000
150 -5.4991 2.00000
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152 -5.4252 2.00000
153 -5.3888 2.00000
154 -5.3558 2.00000
155 -5.3339 2.00000
156 -5.2947 2.00000
157 -5.2888 2.00000
158 -5.2794 2.00000
159 -5.2485 2.00000
160 -5.2342 2.00000
161 -5.2332 2.00000
162 -5.1775 2.00000
163 -5.1531 2.00000
164 -5.1302 2.00000
165 -5.1120 2.00000
166 -5.1051 2.00000
167 -5.0802 2.00000
168 -5.0101 2.00000
169 -4.9934 2.00000
170 -4.9620 2.00000
171 -4.9216 2.00000
172 -4.9208 2.00000
173 -4.8893 2.00000
174 -4.8548 2.00000
175 -4.8316 2.00000
176 -4.8247 2.00000
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178 -4.7680 2.00000
179 -4.7190 2.00000
180 -4.6998 2.00000
181 -4.6860 2.00000
182 -4.6580 2.00000
183 -4.6520 2.00000
184 -4.6245 2.00000
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186 -4.5676 2.00000
187 -4.5634 2.00000
188 -4.5440 2.00000
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190 -4.5255 2.00000
191 -4.4946 2.00000
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194 -4.4204 2.00000
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198 -4.3358 2.00000
199 -4.3236 2.00000
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201 -4.2523 2.00000
202 -4.2267 2.00000
203 -4.1955 2.00000
204 -4.1717 2.00000
205 -4.1550 2.00000
206 -4.1471 2.00000
207 -4.1143 2.00000
208 -4.0870 2.00000
209 -4.0817 2.00000
210 -4.0618 2.00000
211 -4.0542 2.00000
212 -4.0309 2.00000
213 -3.9839 2.00000
214 -3.9425 2.00000
215 -3.9073 2.00000
216 -3.8827 2.00000
217 -3.8687 2.00000
218 -3.8101 2.00000
219 -3.7994 2.00000
220 -3.7814 2.00000
221 -3.7692 2.00000
222 -3.7576 2.00000
223 -3.7258 2.00000
224 -3.6977 2.00000
225 -3.6728 2.00000
226 -3.6497 2.00000
227 -3.6319 2.00000
228 -3.6133 2.00000
229 -3.6015 2.00000
230 -3.5879 2.00000
231 -3.5691 2.00000
232 -3.5546 2.00000
233 -3.5414 2.00000
234 -3.5082 2.00000
235 -3.4921 2.00000
236 -3.4436 2.00000
237 -3.4209 2.00000
238 -3.4133 2.00000
239 -3.3973 2.00000
240 -3.3716 2.00000
241 -3.3640 2.00000
242 -3.3385 2.00000
243 -3.3005 2.00000
244 -3.2860 2.00000
245 -3.2650 2.00000
246 -3.2151 2.00000
247 -3.1984 2.00000
248 -3.1851 2.00000
249 -3.1676 2.00000
250 -3.1514 2.00000
251 -3.1302 2.00000
252 -3.1028 2.00000
253 -3.0832 2.00000
254 -3.0708 2.00000
255 -3.0352 2.00000
256 -3.0151 2.00001
257 -2.9959 2.00001
258 -2.9647 2.00003
259 -2.9639 2.00003
260 -2.9567 2.00004
261 -2.9419 2.00006
262 -2.9061 2.00016
263 -2.8876 2.00027
264 -2.8762 2.00037
265 -2.8620 2.00053
266 -2.8093 2.00193
267 -2.7696 2.00455
268 -2.7412 2.00794
269 -2.7137 2.01299
270 -2.6720 2.02486
271 -2.6623 2.02842
272 -2.5943 2.05830
273 -2.5479 2.07089
274 -2.5406 2.07067
275 -2.5087 2.05726
276 -2.4883 2.03423
277 -2.4576 1.97065
278 -2.4520 1.95472
279 -2.4067 1.76996
280 -2.3921 1.68843
281 2.6584 -0.00000
282 3.1212 0.00000
283 3.6591 0.00000
284 4.0449 0.00000
285 4.3821 0.00000
286 4.4071 0.00000
287 4.4784 0.00000
288 4.5665 0.00000
289 4.6497 0.00000
290 4.8545 0.00000
291 4.9473 0.00000
292 5.0664 0.00000
293 5.1182 0.00000
294 5.2976 0.00000
295 5.3024 0.00000
296 5.3808 0.00000
297 5.4111 0.00000
298 5.4376 0.00000
299 5.5250 0.00000
300 5.5480 0.00000
301 5.5966 0.00000
302 5.7079 0.00000
303 5.7701 0.00000
304 5.8437 0.00000
305 5.8550 0.00000
306 5.9454 0.00000
307 6.0179 0.00000
308 6.0910 0.00000
309 6.1594 0.00000
310 6.2259 0.00000
311 6.2501 0.00000
312 6.2810 0.00000
313 6.3369 0.00000
314 6.3756 0.00000
315 6.4114 0.00000
316 6.4484 0.00000
317 6.4843 0.00000
318 6.4938 0.00000
319 6.5459 0.00000
320 6.5575 0.00000
321 6.6029 0.00000
322 6.6219 0.00000
323 6.6419 0.00000
324 6.6761 0.00000
325 6.7008 0.00000
326 6.7477 0.00000
327 6.7892 0.00000
328 6.7956 0.00000
329 6.8599 0.00000
330 6.8778 0.00000
331 6.9158 0.00000
332 6.9269 0.00000
333 6.9424 0.00000
334 6.9895 0.00000
335 7.0250 0.00000
336 7.0395 0.00000
337 7.0808 0.00000
338 7.0960 0.00000
339 7.1687 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1969 2.00000
2 -21.7480 2.00000
3 -21.6115 2.00000
4 -21.5368 2.00000
5 -21.4632 2.00000
6 -21.4505 2.00000
7 -21.4172 2.00000
8 -21.3478 2.00000
9 -21.3010 2.00000
10 -21.2524 2.00000
11 -21.2275 2.00000
12 -21.2131 2.00000
13 -21.1701 2.00000
14 -21.1632 2.00000
15 -21.1422 2.00000
16 -21.1313 2.00000
17 -21.0476 2.00000
18 -21.0116 2.00000
19 -20.8255 2.00000
20 -20.7686 2.00000
21 -20.7566 2.00000
22 -20.7349 2.00000
23 -20.6848 2.00000
24 -20.6354 2.00000
25 -20.5181 2.00000
26 -20.4982 2.00000
27 -20.4689 2.00000
28 -20.4459 2.00000
29 -20.4354 2.00000
30 -20.3881 2.00000
31 -20.2840 2.00000
32 -20.2439 2.00000
33 -20.2010 2.00000
34 -20.1732 2.00000
35 -20.1708 2.00000
36 -20.1498 2.00000
37 -20.1230 2.00000
38 -20.0788 2.00000
39 -20.0475 2.00000
40 -20.0345 2.00000
41 -19.9875 2.00000
42 -19.9546 2.00000
43 -19.9215 2.00000
44 -19.9052 2.00000
45 -19.8940 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57497.65406 57421.07506-68880.68725 12.44418 306.89374 -147.98699
Hartree 67588.88197 67196.38089-56744.11776 34.93800 300.57350 -40.20836
E(xc) -2611.13163 -2609.41191 -2610.89137 0.81983 -0.15079 -0.37000
Local ************************117734.26496 -23.19234 -610.40049 145.05035
n-local -803.24465 -795.72116 -778.77894 -9.19089 -0.69328 -3.96026
augment 336.91618 331.35686 328.82546 -0.39447 0.30708 3.13368
Kinetic 10557.27392 10467.69742 10426.92481 -8.31708 3.75592 47.13967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6134917 -25.8546271 -40.8629131 7.1072217 0.2856890 2.7980980
in kB -11.2454868 -18.6215789 -29.4311714 5.1189170 0.2057651 2.0153067
external PRESSURE = -19.7660791 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
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length of vectors
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-.141E+02 0.113E+03 -.346E+03 0.375E+01 -.127E+03 0.327E+03 0.103E+02 0.147E+02 0.188E+02 -.511E-03 0.371E-05 -.350E-03
-.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.239E-03 -.535E-03 0.129E-02
-.787E+02 -.450E+02 0.115E+03 0.968E+02 0.564E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.551E-03 -.483E-03 -.167E-02
-.326E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.709E+01 0.124E+02 -.158E+02 -.696E-03 -.566E-03 -.591E-03
-.635E+02 -.106E+03 -.487E+03 0.725E+02 0.130E+03 0.481E+03 -.908E+01 -.240E+02 0.584E+01 -.107E-02 -.174E-03 0.765E-03
-.242E-01 0.700E+02 0.696E+03 0.441E+00 -.869E+02 -.699E+03 -.325E+00 0.168E+02 0.343E+01 0.458E-03 -.491E-04 0.426E-03
0.108E+02 0.636E+02 -.128E+03 -.151E+02 -.795E+02 0.114E+03 0.536E+01 0.155E+02 0.124E+02 -.171E-02 -.631E-03 -.765E-03
0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.440E-03 -.489E-03 0.106E-02
-.689E+01 -.147E+03 -.323E+03 -.264E+00 0.168E+03 0.336E+03 0.705E+01 -.213E+02 -.135E+02 -.338E-03 -.234E-04 -.780E-03
-.311E+02 0.590E+02 0.146E+03 0.363E+02 -.742E+02 -.134E+03 -.529E+01 0.152E+02 -.119E+02 -.124E-02 -.282E-04 -.912E-03
0.151E+02 0.213E+03 -.903E+03 -.211E+02 -.235E+03 0.919E+03 0.597E+01 0.223E+02 -.161E+02 0.453E-04 0.845E-03 0.257E-03
-.150E+02 -.616E+02 0.290E+03 0.184E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.898E+01 0.397E-03 -.174E-03 -.112E-02
0.768E+02 0.125E+03 -.990E+03 -.895E+02 -.128E+03 0.102E+04 0.127E+02 0.252E+01 -.288E+02 0.533E-03 0.762E-03 0.135E-02
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.469E-03 -.301E-03 0.188E-02
0.441E+02 -.582E+02 -.112E+03 -.552E+02 0.704E+02 0.127E+03 0.109E+02 -.122E+02 -.153E+02 0.153E-03 0.255E-03 -.158E-02
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.741E-03 -.184E-03 0.359E-03
-.719E+00 0.589E+01 -.489E+03 0.656E+00 -.209E+02 0.479E+03 0.859E-01 0.152E+02 0.107E+02 -.766E-03 -.200E-03 0.270E-06
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.167E+02 -.360E-03 0.842E-03 0.142E-02
-.612E+02 -.365E+02 0.803E+02 0.763E+02 0.485E+02 -.933E+02 -.151E+02 -.119E+02 0.129E+02 -.591E-03 0.544E-03 -.150E-02
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.679E-03 0.689E-03 -.623E-04
-.102E+03 0.584E+02 -.648E+03 0.119E+03 -.666E+02 0.656E+03 -.173E+02 0.827E+01 -.837E+01 -.676E-03 0.248E-03 -.263E-03
0.447E+01 0.491E+02 0.702E+03 -.454E+01 -.641E+02 -.705E+03 0.157E+00 0.151E+02 0.363E+01 0.385E-03 0.193E-03 0.464E-03
0.485E+02 0.627E+02 -.184E+03 -.628E+02 -.762E+02 0.169E+03 0.133E+02 0.138E+02 0.173E+02 -.937E-03 0.536E-03 -.940E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.111E-02 0.648E-03 0.734E-03
0.245E+02 0.156E+02 -.390E+03 -.347E+02 -.931E+01 0.402E+03 0.102E+02 -.626E+01 -.122E+02 -.406E-03 0.170E-03 -.118E-02
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.973E+01 0.739E+01 -.144E+02 -.134E-02 0.720E-04 -.960E-03
0.582E+02 -.119E+03 -.647E+03 -.761E+02 0.121E+03 0.628E+03 0.181E+02 -.202E+01 0.193E+02 -.975E-04 -.919E-03 0.130E-02
-.236E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 0.102E-03 0.327E-03 -.910E-03
0.412E+02 -.137E+03 -.819E+03 -.139E+02 0.123E+03 0.815E+03 -.273E+02 0.146E+02 0.427E+01 0.643E-03 -.577E-03 0.155E-02
0.555E+02 0.101E+03 -.911E+03 -.625E+02 -.105E+03 0.924E+03 0.702E+01 0.337E+01 -.131E+02 0.487E-03 0.561E-03 0.173E-02
-.146E+01 -.116E+02 -.498E+03 -.187E+02 0.371E+02 0.490E+03 0.202E+02 -.255E+02 0.769E+01 0.106E-02 0.162E-03 0.271E-03
-.910E+02 -.169E+03 -.942E+03 0.122E+03 0.163E+03 0.966E+03 -.306E+02 0.532E+01 -.241E+02 -.453E-03 -.105E-02 0.287E-03
-.102E+03 0.965E+01 -.922E+03 0.123E+03 0.217E+02 0.933E+03 -.216E+02 -.313E+02 -.105E+02 -.175E-03 0.165E-03 0.186E-02
0.834E+02 -.155E+03 -.694E+03 -.955E+02 0.179E+03 0.668E+03 0.122E+02 -.244E+02 0.255E+02 -.124E-03 -.878E-04 0.948E-03
-.108E+03 0.913E+02 -.917E+03 0.101E+03 -.124E+03 0.936E+03 0.762E+01 0.321E+02 -.190E+02 -.158E-03 -.734E-04 0.474E-03
0.161E+03 -.124E+03 -.864E+03 -.194E+03 0.135E+03 0.850E+03 0.340E+02 -.117E+02 0.143E+02 0.291E-03 -.143E-02 0.605E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.124E-03 0.229E-03 0.992E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.287E-04 -.512E-04 0.110E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.105E-04 -.183E-03 0.182E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.280E-04 0.804E-04 -.222E-05
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.172E-03 -.353E-03 0.153E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.753E-05 -.117E-03 0.998E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.153E-03 -.228E-03 0.280E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.112E-04 0.163E-03 0.135E-03
-.305E+02 0.426E+02 -.300E+02 0.360E+02 -.460E+02 0.256E+02 -.540E+01 0.351E+01 0.439E+01 0.134E-03 -.159E-04 -.115E-03
0.465E+02 0.541E+02 -.950E+02 -.524E+02 -.588E+02 0.917E+02 0.583E+01 0.463E+01 0.332E+01 -.534E-04 0.306E-04 0.557E-04
0.509E+02 -.749E+02 -.148E+03 -.562E+02 0.814E+02 0.148E+03 0.530E+01 -.639E+01 0.251E+00 0.250E-04 -.151E-03 0.716E-04
-.258E+02 0.757E+02 -.160E+03 0.283E+02 -.836E+02 0.160E+03 -.246E+01 0.780E+01 -.356E+00 -.270E-04 0.134E-03 0.300E-03
0.266E+02 -.325E+01 -.197E+03 -.308E+02 0.527E+00 0.204E+03 0.420E+01 0.271E+01 -.655E+01 0.268E-04 -.739E-04 0.145E-03
-.800E+02 -.500E+02 -.153E+03 0.869E+02 0.551E+02 0.153E+03 -.669E+01 -.508E+01 -.184E+00 -.575E-05 -.118E-03 0.112E-03
-.156E+02 -.175E+02 -.194E+03 0.187E+02 0.177E+02 0.202E+03 -.318E+01 -.228E+00 -.746E+01 0.217E-04 -.235E-03 -.232E-04
0.485E+02 -.679E+02 -.203E+03 -.511E+02 0.717E+02 0.210E+03 0.260E+01 -.382E+01 -.694E+01 0.103E-03 -.218E-03 0.157E-03
-----------------------------------------------------------------------------------------------
-.967E+02 -.779E+02 0.540E+02 0.675E-12 -.639E-12 0.000E+00 0.967E+02 0.779E+02 -.540E+02 0.165E-02 -.214E-02 -.506E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.041751 0.041437 0.032748
3.59852 1.21201 7.19910 -0.071910 -0.054661 0.017335
2.94540 0.86815 14.27159 -0.044553 0.041813 -0.141121
0.93550 3.87752 3.50982 -0.019284 -0.011108 0.083406
0.86725 3.72603 10.84013 -0.222496 0.306831 -0.725470
3.38170 3.61775 5.35951 0.014054 0.014853 0.060447
3.33623 3.39089 12.57019 -0.141774 -0.117753 0.043498
1.21249 6.15458 8.95201 -0.052900 -0.171803 0.082800
3.65594 6.08705 7.18763 0.011386 0.019252 0.112152
3.08538 5.79259 14.37130 -0.200697 0.027812 -0.043678
1.06302 8.73520 3.43736 0.015123 -0.009439 0.085461
0.81718 8.54004 10.86348 0.251477 -0.006476 -0.015189
3.46113 8.49872 5.35635 -0.002080 -0.048204 0.082434
3.32050 8.20300 12.61556 -0.031466 0.012919 0.250092
6.04509 1.69179 9.06343 0.065630 -0.089843 -0.241838
8.42924 0.96791 7.22369 0.076998 -0.005364 -0.019800
7.88358 1.21750 14.47721 0.005187 0.068114 0.130694
5.77098 3.59982 3.48316 0.015954 0.023385 0.068199
5.80366 4.14238 10.80307 -0.155682 0.898823 -0.294937
8.20936 3.39079 5.37960 0.036438 0.005041 0.097356
8.12390 3.45221 12.56197 0.076149 -0.080459 0.017916
6.11699 6.61877 9.02632 -0.041865 -0.073747 0.091062
8.49158 5.89577 7.15046 0.001308 0.027874 0.083505
7.92469 6.44354 15.32759 -0.091526 -0.093167 0.013556
5.84218 8.47711 3.46119 0.002420 0.012927 0.075940
5.70641 9.01642 10.85556 0.340772 -0.656294 0.442833
8.30775 8.28976 5.30811 0.003640 -0.013404 0.112803
8.14065 8.34955 12.78165 0.029775 -0.140950 0.051202
9.38554 3.79886 15.24853 -0.000563 -0.077591 0.120426
5.24197 2.20719 15.28956 0.054233 0.068556 0.158199
5.81682 4.91322 16.85485 -0.124315 -0.029842 -0.155971
0.65333 0.17188 2.42458 -0.009480 -0.012067 -0.030317
0.74994 0.30361 10.27605 -0.124489 0.019700 -0.109862
2.89341 2.36961 6.29161 -0.001529 0.036978 -0.014941
2.95283 1.81637 12.92403 0.066145 -0.005222 0.084231
1.46045 2.64167 2.52413 0.009228 0.008765 -0.040543
1.47769 2.71859 9.72552 -0.034048 -0.109701 -0.068741
4.03057 4.79419 6.27937 0.011239 -0.107472 -0.056923
3.42134 4.27880 13.92866 0.030315 0.058135 0.058921
4.48867 3.03385 4.31613 0.053473 -0.022718 -0.045376
4.32554 3.67707 11.26406 -0.398927 -0.670033 1.159122
2.12600 4.26732 4.55778 -0.069671 0.018908 -0.048714
1.88718 3.95547 12.04063 0.020543 -0.025849 -0.002033
2.56083 0.70821 8.35057 0.043206 -0.002450 -0.026712
1.45992 0.70842 14.92351 -0.056722 0.010300 -0.023239
0.09234 1.43359 7.87808 -0.023340 0.026277 -0.037775
8.73800 2.26321 15.42907 -0.035919 0.043464 -0.022997
0.45069 5.09392 2.57366 0.006895 -0.002784 -0.016994
0.64666 5.15975 10.10701 -0.247562 0.132000 -0.348757
2.96019 7.25541 6.28748 -0.023053 0.082735 -0.065100
3.61804 6.70433 13.12619 0.041428 -0.042626 -0.034244
1.57142 7.45479 2.50207 0.003140 -0.011524 -0.031461
1.35941 7.60751 9.65855 -0.019001 0.109977 0.103807
4.06550 9.69238 6.28906 0.019147 -0.060180 -0.036718
3.64222 9.20289 13.86706 0.016797 -0.093568 -0.085877
4.59993 7.91068 4.35144 0.055304 0.007605 -0.039951
4.24174 8.50351 11.33393 0.395757 0.239551 -0.483124
2.23129 9.13437 4.50555 -0.065995 0.021927 -0.049265
1.77377 8.46315 12.18277 -0.107898 0.019686 -0.109791
2.65578 5.64968 8.40041 0.027030 0.022885 -0.051532
0.23574 6.28246 7.66394 0.010848 0.049422 -0.047430
9.00403 5.28433 15.90165 -0.085490 0.054891 -0.004154
5.39286 9.64919 2.45196 0.025723 -0.019354 -0.025450
5.56414 0.80571 10.34677 0.076584 -0.049239 0.256494
7.92117 1.92295 6.01240 -0.025438 0.058735 -0.021102
7.60368 1.97005 13.04486 -0.008774 0.073201 -0.058808
6.29447 2.33133 2.54012 -0.008773 -0.005284 -0.030432
6.37552 3.18754 9.61375 0.059266 -0.049098 0.210979
8.52188 4.35878 6.64657 -0.010630 -0.108178 -0.087869
8.94082 4.19098 13.73464 -0.051762 0.032568 -0.166724
9.45771 3.23266 4.35854 0.091853 -0.017591 -0.077495
9.17844 3.20512 11.41567 1.032785 -0.325004 -1.651751
6.93539 3.97313 4.56129 -0.069873 0.019366 -0.049649
6.84251 4.26391 12.05214 -0.100527 0.043405 -0.030240
7.34988 0.97375 8.43341 -0.105697 0.030498 0.076274
6.46913 1.06280 15.31513 0.006555 -0.003545 -0.078730
4.90850 1.83569 7.92020 0.047006 0.017497 0.063755
3.80156 1.48957 15.52451 0.012830 -0.007286 0.014626
5.35614 4.78866 2.48025 0.012454 0.009162 -0.043693
5.68422 5.66589 10.26642 -0.207919 0.026129 -0.316449
8.00619 6.80270 5.89388 -0.018253 0.077365 -0.066485
8.04354 7.01020 13.76461 0.021709 0.109560 -0.102046
6.33458 7.19421 2.52223 0.011582 0.003750 -0.027966
6.27448 8.11851 9.63065 -0.024834 0.124627 -0.047168
8.62408 9.22829 6.60010 0.003734 -0.068116 -0.053489
8.56229 9.54306 13.94435 0.061716 0.024584 -0.041084
9.55504 8.15649 4.28762 0.092799 -0.006357 -0.070659
9.08290 8.09782 11.38952 -1.032552 0.302100 2.150714
7.03777 8.88650 4.49301 -0.084955 0.050219 -0.072617
6.70802 8.84412 12.16561 0.004770 0.024250 0.025710
7.51958 6.08489 8.43223 -0.014326 -0.010793 -0.017476
6.46187 5.74900 15.57455 0.223505 0.082393 0.028962
5.02470 6.66391 7.83341 -0.029829 0.018307 -0.074303
3.94478 5.90257 15.74997 -0.001675 0.155416 0.210334
5.36205 3.41780 16.34940 0.058806 -0.130093 -0.097723
5.25868 2.71017 13.71477 0.022410 -0.029784 -0.091975
8.16964 7.66626 16.39942 0.051153 -0.071194 0.009519
1.16868 3.60419 15.76204 0.003188 0.048965 0.002228
1.56798 6.33627 14.64462 0.033630 0.020859 -0.137465
7.04967 4.54646 17.91333 0.142930 -0.102728 0.109285
4.76588 5.65395 17.92716 0.300776 -0.018461 0.354367
0.96103 1.11568 2.52083 -0.000583 -0.003073 0.004520
1.90207 2.92574 1.70741 0.007018 -0.012094 0.017325
0.89076 5.98822 2.57460 -0.000416 -0.007618 0.009852
2.00258 7.70348 1.66802 0.001030 -0.010242 0.033084
5.72800 0.84158 2.53904 0.001704 -0.012761 -0.013129
6.67070 2.59686 1.68494 0.001367 -0.006007 0.022177
5.73064 5.71084 2.54542 0.006058 -0.006095 0.007145
6.72419 7.44694 1.66909 0.007795 -0.013549 0.029412
5.95062 2.25314 13.18441 0.017251 0.044439 -0.011579
0.77516 0.15308 14.50204 0.011827 0.004096 -0.001555
7.53635 8.40055 16.34388 0.008484 0.076464 0.038996
1.44129 2.66531 15.79066 0.052107 -0.047708 0.012100
1.09352 5.99860 15.42463 -0.062668 -0.012962 0.056730
7.80638 5.15051 17.91752 0.220006 0.034552 -0.012526
5.16932 5.67131 18.81876 -0.121391 -0.066900 -0.239662
3.61338 6.36195 16.54114 -0.016586 0.022063 -0.076858
-----------------------------------------------------------------------------------
total drift: 0.001005 -0.006766 0.041701
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4082892190 eV
energy without entropy= -846.5509510321 energy(sigma->0) = -846.45584316
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.983 0.500 2.113
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.608 0.933 0.478 2.019
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.510 2.138
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.516 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.527 2.153
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 2.037
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.422 1.899
29 0.623 0.957 0.475 2.055
30 0.622 0.966 0.488 2.077
31 0.611 0.925 0.455 1.991
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.238 2.968 0.006 4.211
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.008 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.237 2.994 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.982 0.007 4.230
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 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 3.002 0.005 4.240
70 1.241 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.258
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.950 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.969 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.240 2.989 0.010 4.239
95 1.227 2.998 0.004 4.229
96 1.246 2.978 0.011 4.235
97 1.244 2.952 0.011 4.208
98 1.246 2.958 0.011 4.215
99 1.243 2.964 0.011 4.218
100 1.246 2.951 0.011 4.208
101 1.249 2.939 0.011 4.199
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 0.154
112 0.153 0.006 0.000 0.159
113 0.149 0.006 0.000 0.155
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.161
116 0.153 0.006 0.000 0.159
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.13 239.28 16.09 363.50
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1073.488
User time (sec): 865.451
System time (sec): 208.037
Elapsed time (sec): 1073.814
Maximum memory used (kb): 944140.
Average memory used (kb): N/A
Minor page faults: 342754
Major page faults: 0
Voluntary context switches: 25475