iterations/neb0_image07_iter74_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 00:10:25
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 0.595 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 0.539- 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 1.69
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 1.67
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 1.68
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 1.67
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 0.868 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 1.69
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 0.466 0.765- 115 0.97 31 1.67
101 0.489 0.581 0.765- 116 0.98 31 1.68
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 0.273 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.801 0.528 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
0.302297650 0.089122920 0.609143470
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342270650 0.347943470 0.536567470
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316657710 0.594531870 0.613458450
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340808940 0.841831670 0.538517480
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809176730 0.124909360 0.617944260
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833710450 0.354235170 0.536197440
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813160340 0.661101390 0.654264460
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835484550 0.856877540 0.545557370
0.963151690 0.389682280 0.650884820
0.538016800 0.226510150 0.652637230
0.596770020 0.504238390 0.719370130
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303040030 0.186479520 0.551717430
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.351235370 0.439198310 0.594541770
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193661720 0.405965590 0.513946630
0.262802610 0.072679470 0.356440280
0.149872540 0.072720600 0.637031710
0.009476160 0.147120430 0.336272340
0.896751360 0.232221280 0.658554420
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371386370 0.688062200 0.560324290
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373781980 0.944494030 0.591883980
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181997770 0.868430050 0.520005300
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924035690 0.542164740 0.678758060
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780361730 0.202105850 0.556784480
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917579920 0.430073280 0.586250990
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702196780 0.437565440 0.514450940
0.754273190 0.099930330 0.359976310
0.664028130 0.108946010 0.653705830
0.503729170 0.188385610 0.338070050
0.390189810 0.152755810 0.662695150
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825429190 0.719361990 0.587510040
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878708990 0.979303590 0.595193730
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688391950 0.907607530 0.519288690
0.771688900 0.624455430 0.359925960
0.663199410 0.589762760 0.664730590
0.515654500 0.683876040 0.334365410
0.404772020 0.605961160 0.672388390
0.550298490 0.350697330 0.697875340
0.539721250 0.278115140 0.585371510
0.838234380 0.786661490 0.699999510
0.119943970 0.369792900 0.672790160
0.160956840 0.650181340 0.625093820
0.723271180 0.466452870 0.764627060
0.489054060 0.580534020 0.765239460
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
0.610744650 0.231117280 0.562747300
0.079637950 0.015726510 0.619005780
0.773208790 0.861991530 0.697548270
0.147840090 0.273421600 0.674007750
0.112221610 0.615601560 0.658386200
0.800921800 0.528463680 0.764915110
0.530307340 0.582103680 0.803320280
0.370966140 0.652987280 0.706081620
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
0.30229765 0.08912292 0.60914347
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34227065 0.34794347 0.53656747
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31665771 0.59453187 0.61345845
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34080894 0.84183167 0.53851748
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80917673 0.12490936 0.61794426
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83371045 0.35423517 0.53619744
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81316034 0.66110139 0.65426446
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83548455 0.85687754 0.54555737
0.96315169 0.38968228 0.65088482
0.53801680 0.22651015 0.65263723
0.59677002 0.50423839 0.71937013
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30304003 0.18647952 0.55171743
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35123537 0.43919831 0.59454177
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19366172 0.40596559 0.51394663
0.26280261 0.07267947 0.35644028
0.14987254 0.07272060 0.63703171
0.00947616 0.14712043 0.33627234
0.89675136 0.23222128 0.65855442
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37138637 0.68806220 0.56032429
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37378198 0.94449403 0.59188398
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18199777 0.86843005 0.52000530
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92403569 0.54216474 0.67875806
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78036173 0.20210585 0.55678448
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91757992 0.43007328 0.58625099
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70219678 0.43756544 0.51445094
0.75427319 0.09993033 0.35997631
0.66402813 0.10894601 0.65370583
0.50372917 0.18838561 0.33807005
0.39018981 0.15275581 0.66269515
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82542919 0.71936199 0.58751004
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87870899 0.97930359 0.59519373
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68839195 0.90760753 0.51928869
0.77168890 0.62445543 0.35992596
0.66319941 0.58976276 0.66473059
0.51565450 0.68387604 0.33436541
0.40477202 0.60596116 0.67238839
0.55029849 0.35069733 0.69787534
0.53972125 0.27811514 0.58537151
0.83823438 0.78666149 0.69999951
0.11994397 0.36979290 0.67279016
0.16095684 0.65018134 0.62509382
0.72327118 0.46645287 0.76462706
0.48905406 0.58053402 0.76523946
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
0.61074465 0.23111728 0.56274730
0.07963795 0.01572651 0.61900578
0.77320879 0.86199153 0.69754827
0.14784009 0.27342160 0.67400775
0.11222161 0.61560156 0.65838620
0.80092180 0.52846368 0.76491511
0.53030734 0.58210368 0.80332028
0.37096614 0.65298728 0.70608162
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94568504 0.86844225 14.27081829
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33519474 3.39047251 12.57053099
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08561406 5.79330879 14.37190826
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32095137 8.20307718 12.61621520
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88487699 1.21715677 14.47700038
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12394141 3.45178085 12.56186204
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92369456 6.44198350 15.32789840
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14122881 8.34968895 12.78114349
9.38525828 3.79718883 15.24872128
5.24260786 2.20718738 15.28977618
5.81511804 4.91346023 16.85317321
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95291903 1.81711612 12.92545940
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.42254984 4.27968888 13.92873433
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88710177 3.95585862 12.04057718
2.56083273 0.70821201 8.35056882
1.46040599 0.70861280 14.92417505
0.09233874 1.43358855 7.87808077
8.73823221 2.26283846 15.42840221
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61890763 6.70469826 13.12709816
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64225122 9.20345207 13.86646848
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77344451 8.46226030 12.18251777
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00409945 5.28302672 15.90172663
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60409441 1.96938408 13.04416863
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94119237 4.19077166 13.73450059
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84243013 4.26377767 12.05239200
7.34987933 0.97375311 8.43340980
6.47050259 1.06160478 15.31481100
4.90849823 1.83568967 7.92019695
3.80213437 1.48850149 15.52540991
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04324616 7.00969343 13.76399721
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56242159 9.54264756 13.94400824
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70791145 8.84401821 12.16572926
7.51958358 6.08489354 8.43223021
6.46242727 5.74683706 15.57309555
5.02470246 6.66390697 7.83340583
3.94422809 5.90467945 15.75250004
5.36228458 3.41730701 16.34960015
5.25921657 2.71004292 13.71389642
8.16802403 7.66548129 16.39936452
1.16877243 3.60338035 15.76191258
1.56841496 6.33557503 14.64449798
7.04778582 4.54526603 17.91343808
4.76549926 5.65690926 17.92778519
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
5.95129131 2.25208073 13.18386367
0.77601767 0.15324415 14.50186933
7.53439388 8.39952131 16.34193765
1.44060115 2.66430757 15.79043788
1.09352328 5.99861859 15.42446121
7.80443831 5.14951921 17.92018642
5.16748442 5.67220453 18.81993046
3.61481278 6.36291701 16.54185425
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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) : 0.4238072E+04 (-0.2386374E+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 = 46036.70965138
-Hartree energ DENC = -76142.67028749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08809105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01809998
eigenvalues EBANDS = -1929.09703094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.07224044 eV
energy without entropy = 4238.09034041 energy(sigma->0) = 4238.07827376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667067E+04 (-0.4569170E+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 = 46036.70965138
-Hartree energ DENC = -76142.67028749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08809105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01485601
eigenvalues EBANDS = -6596.19661413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.99438677 eV
energy without entropy = -429.00924278 energy(sigma->0) = -428.99933878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138010E+03 (-0.5116099E+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 = 46036.70965138
-Hartree energ DENC = -76142.67028749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08809105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15770438
eigenvalues EBANDS = -7110.14049154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79541580 eV
energy without entropy = -942.95312019 energy(sigma->0) = -942.84798393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222786E+02 (-0.1218258E+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 = 46036.70965138
-Hartree energ DENC = -76142.67028749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08809105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16479056
eigenvalues EBANDS = -7122.37543675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02327484 eV
energy without entropy = -955.18806540 energy(sigma->0) = -955.07820503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4004894E+00 (-0.3999346E+00)
number of electron 560.0000129 magnetization
augmentation part 51.8902661 magnetization
Broyden mixing:
rms(total) = 0.81237E+01 rms(broyden)= 0.81180E+01
rms(prec ) = 0.84363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -76142.67028749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08809105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16374400
eigenvalues EBANDS = -7122.77487958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42376423 eV
energy without entropy = -955.58750822 energy(sigma->0) = -955.47834556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1078986E+03 (-0.4709590E+02)
number of electron 560.0000111 magnetization
augmentation part 42.2547116 magnetization
Broyden mixing:
rms(total) = 0.37631E+01 rms(broyden)= 0.37607E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77469.06013935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91096410
PAW double counting = 45880.00695723 -45483.37190179
entropy T*S EENTRO = 0.07914242
eigenvalues EBANDS = -5748.51702555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52518056 eV
energy without entropy = -847.60432298 energy(sigma->0) = -847.55156137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6853761E+00 (-0.1489217E+01)
number of electron 560.0000110 magnetization
augmentation part 41.5692712 magnetization
Broyden mixing:
rms(total) = 0.14847E+01 rms(broyden)= 0.14844E+01
rms(prec ) = 0.15137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2491 1.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77685.40365283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05870083
PAW double counting = 65430.01962855 -65033.06723702
entropy T*S EENTRO = 0.10746323
eigenvalues EBANDS = -5542.98152962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83980451 eV
energy without entropy = -846.94726773 energy(sigma->0) = -846.87562558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2670005E+00 (-0.2402164E+00)
number of electron 560.0000113 magnetization
augmentation part 41.7871699 magnetization
Broyden mixing:
rms(total) = 0.59423E+00 rms(broyden)= 0.59415E+00
rms(prec ) = 0.61308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
1.0843 1.0843 2.3112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77792.47595167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17315045
PAW double counting = 75984.93219842 -75587.99272904
entropy T*S EENTRO = 0.01167377
eigenvalues EBANDS = -5439.64796832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57280402 eV
energy without entropy = -846.58447779 energy(sigma->0) = -846.57669528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1163124E+00 (-0.6532434E-01)
number of electron 560.0000112 magnetization
augmentation part 41.7077613 magnetization
Broyden mixing:
rms(total) = 0.14399E+00 rms(broyden)= 0.14371E+00
rms(prec ) = 0.16399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.4710 1.2584 0.9910 1.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77907.46253560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.29917635
PAW double counting = 82616.61968886 -82220.22967917
entropy T*S EENTRO = 0.06563594
eigenvalues EBANDS = -5329.17560039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45649163 eV
energy without entropy = -846.52212757 energy(sigma->0) = -846.47837028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) :-0.2706335E-01 (-0.2340329E-01)
number of electron 560.0000109 magnetization
augmentation part 41.6764239 magnetization
Broyden mixing:
rms(total) = 0.16806E+00 rms(broyden)= 0.16739E+00
rms(prec ) = 0.18771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
2.5149 1.2400 1.0850 0.7765 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77948.18082377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30988272
PAW double counting = 82983.03267957 -82586.65317128
entropy T*S EENTRO = 0.09045166
eigenvalues EBANDS = -5289.50939625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48355498 eV
energy without entropy = -846.57400664 energy(sigma->0) = -846.51370553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.4832170E-01 (-0.8463607E-02)
number of electron 560.0000113 magnetization
augmentation part 41.6751077 magnetization
Broyden mixing:
rms(total) = 0.15005E+00 rms(broyden)= 0.14950E+00
rms(prec ) = 0.16965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0801
2.5360 1.2309 1.0952 0.6742 0.4722 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77950.24440304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43928049
PAW double counting = 83004.77925007 -82608.38246338
entropy T*S EENTRO = 0.11527656
eigenvalues EBANDS = -5287.56899636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43523328 eV
energy without entropy = -846.55050984 energy(sigma->0) = -846.47365880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.1953666E-01 (-0.1045384E-01)
number of electron 560.0000109 magnetization
augmentation part 41.6741117 magnetization
Broyden mixing:
rms(total) = 0.89617E-01 rms(broyden)= 0.88889E-01
rms(prec ) = 0.10553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
2.5627 1.4149 1.0464 0.8416 0.7746 0.7746 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77955.03134852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49429482
PAW double counting = 83009.58764982 -82613.18068791
entropy T*S EENTRO = 0.12113827
eigenvalues EBANDS = -5282.83356546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41569662 eV
energy without entropy = -846.53683489 energy(sigma->0) = -846.45607604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3495241E-02 (-0.3757379E-02)
number of electron 560.0000111 magnetization
augmentation part 41.6764661 magnetization
Broyden mixing:
rms(total) = 0.12411E+00 rms(broyden)= 0.12348E+00
rms(prec ) = 0.14561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.5953 2.0325 1.0799 1.0799 1.0259 0.5486 0.5486 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77967.00103887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62903030
PAW double counting = 82782.12297077 -82385.65818659
entropy T*S EENTRO = 0.12748469
eigenvalues EBANDS = -5271.05928405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41220138 eV
energy without entropy = -846.53968607 energy(sigma->0) = -846.45469627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) :-0.3933464E-02 (-0.1335069E-02)
number of electron 560.0000111 magnetization
augmentation part 41.6806655 magnetization
Broyden mixing:
rms(total) = 0.95329E-01 rms(broyden)= 0.94238E-01
rms(prec ) = 0.11462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0530
2.5857 2.0049 1.0941 1.0941 1.0375 0.5734 0.5734 0.2570 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77987.60726449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74895027
PAW double counting = 82468.91073098 -82072.37168417
entropy T*S EENTRO = 0.13463332
eigenvalues EBANDS = -5250.65832312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41613484 eV
energy without entropy = -846.55076816 energy(sigma->0) = -846.46101262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.5437694E-02 (-0.2730131E-02)
number of electron 560.0000111 magnetization
augmentation part 41.6789421 magnetization
Broyden mixing:
rms(total) = 0.85438E-01 rms(broyden)= 0.85295E-01
rms(prec ) = 0.10022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
2.5490 2.4221 1.0814 1.0814 0.9587 0.6238 0.6238 0.3711 0.3711 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77990.95031755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76640171
PAW double counting = 82456.89963848 -82060.35708624
entropy T*S EENTRO = 0.13754961
eigenvalues EBANDS = -5247.33370552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41069715 eV
energy without entropy = -846.54824676 energy(sigma->0) = -846.45654702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1903986E-02 (-0.6009444E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6775263 magnetization
Broyden mixing:
rms(total) = 0.78814E-01 rms(broyden)= 0.78802E-01
rms(prec ) = 0.93682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
2.6302 2.3196 1.1072 1.1072 0.9931 0.9271 0.9271 0.4860 0.4860 0.2462
0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -77998.86007074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81550015
PAW double counting = 82359.73239307 -81963.16606193
entropy T*S EENTRO = 0.13816816
eigenvalues EBANDS = -5239.49554425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40879316 eV
energy without entropy = -846.54696132 energy(sigma->0) = -846.45484922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) : 0.8969900E-02 (-0.7073189E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6769150 magnetization
Broyden mixing:
rms(total) = 0.64608E-01 rms(broyden)= 0.64560E-01
rms(prec ) = 0.75006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
2.6739 2.4830 1.1306 1.1306 1.0887 1.0887 0.8115 0.5185 0.5185 0.3836
0.3836 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78005.97839511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85112928
PAW double counting = 82379.50954774 -81982.93258004
entropy T*S EENTRO = 0.14117398
eigenvalues EBANDS = -5232.41752149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39982326 eV
energy without entropy = -846.54099725 energy(sigma->0) = -846.44688126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.3779481E-02 (-0.1884354E-02)
number of electron 560.0000111 magnetization
augmentation part 41.6766280 magnetization
Broyden mixing:
rms(total) = 0.25053E-01 rms(broyden)= 0.24685E-01
rms(prec ) = 0.29420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
2.6494 2.4575 1.1548 1.1548 1.0839 1.0839 0.7813 0.5250 0.5250 0.3898
0.3898 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78011.74249906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88043186
PAW double counting = 82356.43669608 -81959.84731920
entropy T*S EENTRO = 0.14061065
eigenvalues EBANDS = -5226.69078650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39604378 eV
energy without entropy = -846.53665444 energy(sigma->0) = -846.44291400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1391041E-02 (-0.3533583E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6773191 magnetization
Broyden mixing:
rms(total) = 0.23276E-01 rms(broyden)= 0.23161E-01
rms(prec ) = 0.27609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
2.6434 2.5151 1.2206 1.2206 1.0868 1.0868 0.5988 0.5988 0.6620 0.5084
0.5084 0.4711 0.2454 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78012.57209955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88226465
PAW double counting = 82368.74678225 -81972.15854696
entropy T*S EENTRO = 0.13987867
eigenvalues EBANDS = -5225.86253626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39743482 eV
energy without entropy = -846.53731349 energy(sigma->0) = -846.44406105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1052677E-02 (-0.7635553E-04)
number of electron 560.0000111 magnetization
augmentation part 41.6769653 magnetization
Broyden mixing:
rms(total) = 0.24878E-01 rms(broyden)= 0.24848E-01
rms(prec ) = 0.29612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
2.6543 2.6543 1.4647 1.4647 1.0904 1.0904 0.9314 0.9314 0.5184 0.5184
0.6352 0.6352 0.4604 0.2455 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78016.44095086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89957476
PAW double counting = 82368.67073148 -81972.08108626
entropy T*S EENTRO = 0.14015990
eigenvalues EBANDS = -5222.01373889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39848750 eV
energy without entropy = -846.53864740 energy(sigma->0) = -846.44520747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.2771913E-02 (-0.2094513E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6759879 magnetization
Broyden mixing:
rms(total) = 0.15763E-01 rms(broyden)= 0.15747E-01
rms(prec ) = 0.18817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
2.8167 2.8167 1.6775 1.4548 1.0897 1.0897 0.9637 0.9637 0.7128 0.7128
0.5149 0.5149 0.4899 0.4899 0.2455 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78025.83995973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93643967
PAW double counting = 82380.64161602 -81984.05178564
entropy T*S EENTRO = 0.14146998
eigenvalues EBANDS = -5212.65586209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40125941 eV
energy without entropy = -846.54272939 energy(sigma->0) = -846.44841607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2514581E-02 (-0.1671565E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6750647 magnetization
Broyden mixing:
rms(total) = 0.20334E-01 rms(broyden)= 0.20325E-01
rms(prec ) = 0.23575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
3.2964 2.6464 1.5773 1.5773 1.1320 1.1320 0.9308 0.9308 0.8399 0.8399
0.5177 0.5177 0.5778 0.5778 0.2455 0.4422 0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78030.54546582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94891969
PAW double counting = 82386.43968706 -81989.84898780
entropy T*S EENTRO = 0.14182516
eigenvalues EBANDS = -5207.96657466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40377399 eV
energy without entropy = -846.54559915 energy(sigma->0) = -846.45104905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.1073613E-02 (-0.1259179E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6758223 magnetization
Broyden mixing:
rms(total) = 0.60720E-02 rms(broyden)= 0.58432E-02
rms(prec ) = 0.72730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
3.7053 2.6464 1.9627 1.9627 1.0330 1.0330 1.0845 1.0845 0.8858 0.8858
0.5187 0.5187 0.6356 0.6356 0.5286 0.4846 0.2455 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78033.28139243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95114482
PAW double counting = 82383.30498520 -81986.71152752
entropy T*S EENTRO = 0.14289945
eigenvalues EBANDS = -5205.23777951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40484761 eV
energy without entropy = -846.54774706 energy(sigma->0) = -846.45248076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.2096496E-02 (-0.1186051E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6759143 magnetization
Broyden mixing:
rms(total) = 0.17601E-01 rms(broyden)= 0.17552E-01
rms(prec ) = 0.20205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
4.7293 2.5660 2.5109 1.4071 1.4071 1.0222 1.0222 1.0748 1.0748 0.7441
0.7441 0.5175 0.5175 0.7092 0.5709 0.5709 0.2455 0.4461 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78035.68342483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95465812
PAW double counting = 82390.58400720 -81993.99265810
entropy T*S EENTRO = 0.14226265
eigenvalues EBANDS = -5202.83861152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40694410 eV
energy without entropy = -846.54920675 energy(sigma->0) = -846.45436499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.8007954E-03 (-0.6054084E-04)
number of electron 560.0000111 magnetization
augmentation part 41.6756471 magnetization
Broyden mixing:
rms(total) = 0.46041E-02 rms(broyden)= 0.45032E-02
rms(prec ) = 0.51957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
5.5889 2.6227 2.2762 1.6047 1.6047 1.0059 1.0059 1.0611 1.0611 0.9987
0.7537 0.7537 0.5176 0.5176 0.6064 0.6064 0.5818 0.2455 0.4522 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78038.18669981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96155775
PAW double counting = 82404.07096327 -82007.48197929
entropy T*S EENTRO = 0.14293035
eigenvalues EBANDS = -5200.34133954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40774490 eV
energy without entropy = -846.55067525 energy(sigma->0) = -846.45538835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5416613E-03 (-0.1666648E-04)
number of electron 560.0000111 magnetization
augmentation part 41.6755939 magnetization
Broyden mixing:
rms(total) = 0.24156E-02 rms(broyden)= 0.23511E-02
rms(prec ) = 0.27949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
5.8755 2.6282 2.3690 1.6681 1.6681 1.0390 1.0390 1.0577 1.0577 0.8903
0.8903 0.7386 0.7386 0.5176 0.5176 0.5805 0.5805 0.2455 0.5328 0.4550
0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78039.12476445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96264744
PAW double counting = 82400.14792497 -82003.55880873
entropy T*S EENTRO = 0.14328988
eigenvalues EBANDS = -5199.40539804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40828656 eV
energy without entropy = -846.55157644 energy(sigma->0) = -846.45604985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.3125604E-03 (-0.4290024E-05)
number of electron 560.0000111 magnetization
augmentation part 41.6755228 magnetization
Broyden mixing:
rms(total) = 0.41962E-02 rms(broyden)= 0.41829E-02
rms(prec ) = 0.48572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
6.3103 2.6657 2.5336 1.8343 1.8343 0.9962 0.9962 1.0356 1.0356 1.0670
1.0670 0.7946 0.7946 0.5176 0.5176 0.7020 0.7020 0.5729 0.5729 0.2455
0.4505 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78039.47814538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96286097
PAW double counting = 82401.99720682 -82005.40914169
entropy T*S EENTRO = 0.14329821
eigenvalues EBANDS = -5199.05150041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40859912 eV
energy without entropy = -846.55189733 energy(sigma->0) = -846.45636519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2115764E-03 (-0.5208053E-05)
number of electron 560.0000111 magnetization
augmentation part 41.6754036 magnetization
Broyden mixing:
rms(total) = 0.13403E-02 rms(broyden)= 0.13201E-02
rms(prec ) = 0.14899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
6.9552 2.7049 2.4285 2.4285 1.2940 1.2940 1.2770 1.2770 1.0134 1.0134
0.9729 0.8922 0.8922 0.5176 0.5176 0.7375 0.7375 0.6090 0.6090 0.2455
0.3357 0.5460 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78039.60500459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96245734
PAW double counting = 82404.29789815 -82007.71034330
entropy T*S EENTRO = 0.14296701
eigenvalues EBANDS = -5198.92360768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40881070 eV
energy without entropy = -846.55177771 energy(sigma->0) = -846.45646637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.1708901E-03 (-0.3132222E-05)
number of electron 560.0000111 magnetization
augmentation part 41.6755927 magnetization
Broyden mixing:
rms(total) = 0.76814E-03 rms(broyden)= 0.76346E-03
rms(prec ) = 0.85234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
7.2022 2.8588 2.5385 2.1653 1.5952 1.5952 0.9915 0.9915 0.9943 0.9943
1.0458 1.0458 0.9325 0.7827 0.7827 0.5176 0.5176 0.6567 0.6567 0.2455
0.5729 0.5729 0.3357 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78039.75988555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96106287
PAW double counting = 82403.16872486 -82006.58074426
entropy T*S EENTRO = 0.14292317
eigenvalues EBANDS = -5198.76788505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40898159 eV
energy without entropy = -846.55190476 energy(sigma->0) = -846.45662264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2451988E-04 (-0.1218888E-05)
number of electron 560.0000111 magnetization
augmentation part 41.6754909 magnetization
Broyden mixing:
rms(total) = 0.73254E-03 rms(broyden)= 0.72806E-03
rms(prec ) = 0.80993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
7.3489 2.9575 2.4991 2.1906 1.7013 1.7013 0.9904 0.9904 1.0824 1.0824
1.0239 1.0239 0.8412 0.8412 0.8821 0.5176 0.5176 0.6706 0.6706 0.2455
0.5939 0.5939 0.3357 0.5496 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78039.77311882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96118179
PAW double counting = 82403.26028175 -82006.67248902
entropy T*S EENTRO = 0.14293193
eigenvalues EBANDS = -5198.75461611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40900611 eV
energy without entropy = -846.55193804 energy(sigma->0) = -846.45665008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2121423E-04 (-0.2909065E-06)
number of electron 560.0000111 magnetization
augmentation part 41.6755394 magnetization
Broyden mixing:
rms(total) = 0.66406E-03 rms(broyden)= 0.66349E-03
rms(prec ) = 0.75614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
7.6744 3.4464 2.5127 2.0224 2.0224 1.6105 1.0526 1.0526 1.1242 1.1242
1.0115 1.0115 1.1242 0.5176 0.5176 0.8626 0.7695 0.7695 0.7089 0.7089
0.2455 0.6351 0.6351 0.6106 0.3357 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78039.79192645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96093740
PAW double counting = 82402.88871547 -82006.30082181
entropy T*S EENTRO = 0.14295489
eigenvalues EBANDS = -5198.73570918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40902732 eV
energy without entropy = -846.55198221 energy(sigma->0) = -846.45667895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2097474E-04 (-0.4965199E-06)
number of electron 560.0000111 magnetization
augmentation part 41.6754767 magnetization
Broyden mixing:
rms(total) = 0.60742E-03 rms(broyden)= 0.60102E-03
rms(prec ) = 0.69575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
7.8171 3.6063 2.6206 2.0774 2.0774 1.9538 1.1945 1.1945 1.0221 1.0221
1.0836 1.0836 1.0583 1.0583 0.9314 0.5176 0.5176 0.7687 0.7687 0.2455
0.6808 0.6808 0.3357 0.6136 0.6136 0.5939 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78039.85642353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96148716
PAW double counting = 82402.74008235 -82006.15238083
entropy T*S EENTRO = 0.14300166
eigenvalues EBANDS = -5198.67163748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40904830 eV
energy without entropy = -846.55204996 energy(sigma->0) = -846.45671552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8391718E-05 (-0.2154625E-06)
number of electron 560.0000111 magnetization
augmentation part 41.6754767 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.70965138
-Hartree energ DENC = -78039.83923198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96147279
PAW double counting = 82402.42302046 -82005.83520785
entropy T*S EENTRO = 0.14294742
eigenvalues EBANDS = -5198.68887991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40905669 eV
energy without entropy = -846.55200411 energy(sigma->0) = -846.45670583
--------------------------------------------------------------------------------------------------------
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 -90.1090 2 -90.1272 3 -90.1384 4 -89.9165 5 -89.9433
6 -90.1109 7 -90.2438 8 -90.0527 9 -90.0744 10 -89.6925
11 -89.9166 12 -90.2497 13 -90.1090 14 -90.0776 15 -90.2473
16 -90.0857 17 -90.9914 18 -89.9199 19 -90.2214 20 -90.0748
21 -90.2864 22 -90.0305 23 -90.0000 24 -90.5193 25 -89.9214
26 -90.3725 27 -90.0876 28 -91.1381 29 -90.6128 30 -90.4719
31 -90.2492 32 -75.4692 33 -76.1048 34 -75.9977 35 -76.0058
36 -76.4611 37 -75.9536 38 -75.9883 39 -75.6074 40 -75.9882
41 -76.1557 42 -76.0081 43 -75.6982 44 -75.9919 45 -76.2198
46 -75.9657 47 -76.5018 48 -75.4514 49 -75.9342 50 -75.9501
51 -75.9171 52 -76.4480 53 -76.0855 54 -76.0096 55 -76.1138
56 -75.9948 57 -76.1604 58 -76.0044 59 -76.1868 60 -75.9446
61 -75.9063 62 -76.3526 63 -75.4576 64 -76.2999 65 -75.9548
66 -76.7345 67 -76.4926 68 -76.2302 69 -75.9454 70 -76.4112
71 -76.0042 72 -76.2134 73 -75.9984 74 -76.3623 75 -76.0375
76 -76.5102 77 -76.0863 78 -76.2004 79 -75.4546 80 -75.9012
81 -75.9317 82 -76.3492 83 -76.4982 84 -76.0175 85 -75.9858
86 -76.7425 87 -76.0149 88 -76.3568 89 -76.0113 90 -76.2975
91 -75.9551 92 -75.9417 93 -75.9759 94 -76.0293 95 -76.2213
96 -76.3274 97 -76.1628 98 -76.1867 99 -75.7098 100 -75.7303
101 -76.0286 102 -38.9479 103 -40.6896 104 -38.9613 105 -40.6697
106 -38.9297 107 -40.7147 108 -38.9473 109 -40.7225 110 -40.2679
111 -40.2136 112 -40.4629 113 -40.0837 114 -39.8866 115 -40.0670
116 -40.1431 117 -40.1029
E-fermi : -2.3023 XC(G=0): -6.1300 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2137 2.00000
2 -21.7006 2.00000
3 -21.6455 2.00000
4 -21.5357 2.00000
5 -21.5044 2.00000
6 -21.4070 2.00000
7 -21.3903 2.00000
8 -21.3434 2.00000
9 -21.3093 2.00000
10 -21.2879 2.00000
11 -21.2743 2.00000
12 -21.2591 2.00000
13 -21.2060 2.00000
14 -21.1017 2.00000
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32 -20.2826 2.00000
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35 -20.1824 2.00000
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37 -20.0978 2.00000
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55 -19.6794 2.00000
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88 -9.7384 2.00000
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93 -9.0318 2.00000
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96 -8.7944 2.00000
97 -8.7529 2.00000
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99 -8.6943 2.00000
100 -8.6414 2.00000
101 -8.5754 2.00000
102 -8.5142 2.00000
103 -8.4554 2.00000
104 -8.3307 2.00000
105 -8.2912 2.00000
106 -8.2611 2.00000
107 -8.1517 2.00000
108 -8.1239 2.00000
109 -8.0242 2.00000
110 -8.0155 2.00000
111 -8.0102 2.00000
112 -7.9815 2.00000
113 -7.9208 2.00000
114 -7.8966 2.00000
115 -7.8758 2.00000
116 -7.8454 2.00000
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118 -7.8029 2.00000
119 -7.7732 2.00000
120 -7.7308 2.00000
121 -7.7026 2.00000
122 -7.6716 2.00000
123 -7.6629 2.00000
124 -7.6148 2.00000
125 -7.5758 2.00000
126 -7.5450 2.00000
127 -7.5252 2.00000
128 -7.4831 2.00000
129 -7.4604 2.00000
130 -7.4555 2.00000
131 -7.4125 2.00000
132 -7.3826 2.00000
133 -7.3442 2.00000
134 -7.3385 2.00000
135 -7.3244 2.00000
136 -7.2574 2.00000
137 -7.2012 2.00000
138 -7.1833 2.00000
139 -6.9934 2.00000
140 -6.9204 2.00000
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143 -6.0480 2.00000
144 -5.8464 2.00000
145 -5.7325 2.00000
146 -5.6971 2.00000
147 -5.6546 2.00000
148 -5.5985 2.00000
149 -5.5246 2.00000
150 -5.4961 2.00000
151 -5.4506 2.00000
152 -5.4237 2.00000
153 -5.3881 2.00000
154 -5.3550 2.00000
155 -5.3340 2.00000
156 -5.2939 2.00000
157 -5.2880 2.00000
158 -5.2786 2.00000
159 -5.2481 2.00000
160 -5.2346 2.00000
161 -5.2303 2.00000
162 -5.1773 2.00000
163 -5.1536 2.00000
164 -5.1293 2.00000
165 -5.1112 2.00000
166 -5.1053 2.00000
167 -5.0797 2.00000
168 -5.0087 2.00000
169 -4.9935 2.00000
170 -4.9617 2.00000
171 -4.9208 2.00000
172 -4.9201 2.00000
173 -4.8892 2.00000
174 -4.8535 2.00000
175 -4.8314 2.00000
176 -4.8236 2.00000
177 -4.7965 2.00000
178 -4.7671 2.00000
179 -4.7185 2.00000
180 -4.6991 2.00000
181 -4.6847 2.00000
182 -4.6569 2.00000
183 -4.6512 2.00000
184 -4.6235 2.00000
185 -4.5924 2.00000
186 -4.5664 2.00000
187 -4.5635 2.00000
188 -4.5438 2.00000
189 -4.5381 2.00000
190 -4.5251 2.00000
191 -4.4938 2.00000
192 -4.4566 2.00000
193 -4.4331 2.00000
194 -4.4196 2.00000
195 -4.4019 2.00000
196 -4.3869 2.00000
197 -4.3526 2.00000
198 -4.3380 2.00000
199 -4.3241 2.00000
200 -4.2767 2.00000
201 -4.2522 2.00000
202 -4.2258 2.00000
203 -4.1950 2.00000
204 -4.1708 2.00000
205 -4.1533 2.00000
206 -4.1461 2.00000
207 -4.1146 2.00000
208 -4.0858 2.00000
209 -4.0808 2.00000
210 -4.0615 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 57494.72125 57421.95638-68880.15667 12.50605 307.41490 -148.32063
Hartree 67587.02818 67195.98860-56743.38140 34.63253 300.78196 -40.36775
E(xc) -2611.12724 -2609.41038 -2610.88153 0.81638 -0.15069 -0.36630
Local ************************117733.02868 -22.93312 -611.04210 145.56633
n-local -803.33114 -795.64704 -778.90259 -9.13981 -0.69950 -4.00366
augment 336.92800 331.34815 328.82712 -0.39452 0.30308 3.13304
Kinetic 10557.40152 10467.54543 10426.89567 -8.29459 3.72397 47.08282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7023699 -25.7521717 -40.9735112 7.1929246 0.3316165 2.7238506
in kB -11.3095006 -18.5477863 -29.5108288 5.1806438 0.2388440 1.9618306
external PRESSURE = -19.7893719 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.967E+02 -.781E+02 0.539E+02 0.774E-12 -.213E-12 -.196E-11 0.967E+02 0.781E+02 -.538E+02 -.342E-02 -.464E-03 -.105E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.041520 0.040900 0.032186
3.59852 1.21201 7.19910 -0.070648 -0.054315 0.018698
2.94569 0.86844 14.27082 -0.041274 0.042113 -0.079355
0.93550 3.87752 3.50982 -0.018743 -0.011085 0.083853
0.86725 3.72603 10.84013 -0.227538 0.309504 -0.726588
3.38170 3.61775 5.35951 0.014308 0.014878 0.062536
3.33519 3.39047 12.57053 -0.105900 -0.073141 0.033280
1.21249 6.15458 8.95201 -0.051994 -0.171708 0.085990
3.65594 6.08705 7.18763 0.012725 0.019930 0.113399
3.08561 5.79331 14.37191 -0.169119 0.011873 -0.020763
1.06302 8.73520 3.43736 0.015779 -0.009798 0.086290
0.81718 8.54004 10.86348 0.250750 -0.009731 -0.020559
3.46113 8.49872 5.35635 -0.002079 -0.048526 0.084797
3.32095 8.20308 12.61622 -0.046910 0.007321 0.215157
6.04509 1.69179 9.06343 0.065088 -0.088307 -0.239103
8.42924 0.96791 7.22369 0.075717 -0.005141 -0.017335
7.88488 1.21716 14.47700 -0.023954 0.056395 0.109033
5.77098 3.59982 3.48316 0.015472 0.023137 0.068777
5.80366 4.14238 10.80307 -0.159369 0.897094 -0.286428
8.20936 3.39079 5.37960 0.035989 0.004137 0.098057
8.12394 3.45178 12.56186 0.070322 -0.067052 0.023536
6.11699 6.61877 9.02632 -0.043723 -0.073704 0.095255
8.49158 5.89577 7.15046 -0.000366 0.028746 0.085421
7.92369 6.44198 15.32790 -0.038416 -0.065028 -0.024400
5.84218 8.47711 3.46119 0.001931 0.012526 0.076580
5.70641 9.01642 10.85556 0.343738 -0.657591 0.446124
8.30775 8.28976 5.30811 0.003432 -0.013597 0.114248
8.14123 8.34969 12.78114 0.009070 -0.161126 0.064134
9.38526 3.79719 15.24872 0.014301 -0.033848 0.101245
5.24261 2.20719 15.28978 0.050233 0.028051 0.120103
5.81512 4.91346 16.85317 -0.129280 -0.008376 -0.090646
0.65333 0.17188 2.42458 -0.009843 -0.012101 -0.030690
0.74994 0.30361 10.27605 -0.124263 0.020142 -0.109217
2.89341 2.36961 6.29161 -0.001968 0.037369 -0.015655
2.95292 1.81712 12.92546 0.056623 -0.008070 0.059182
1.46045 2.64167 2.52413 0.009052 0.008749 -0.040503
1.47769 2.71859 9.72552 -0.033425 -0.109808 -0.067929
4.03057 4.79419 6.27937 0.011001 -0.108127 -0.057689
3.42255 4.27969 13.92873 0.024789 0.054212 0.057955
4.48867 3.03385 4.31613 0.053859 -0.022634 -0.045930
4.32554 3.67707 11.26406 -0.413453 -0.675691 1.171339
2.12600 4.26732 4.55778 -0.070332 0.018992 -0.049343
1.88710 3.95586 12.04058 0.018154 -0.027585 0.001775
2.56083 0.70821 8.35057 0.042623 -0.002405 -0.026640
1.46041 0.70861 14.92418 -0.055860 0.005360 -0.033777
0.09234 1.43359 7.87808 -0.023077 0.026370 -0.038200
8.73823 2.26284 15.42840 -0.033791 0.031106 -0.007610
0.45069 5.09392 2.57366 0.006752 -0.002834 -0.017029
0.64666 5.15975 10.10701 -0.247713 0.132263 -0.350303
2.96019 7.25541 6.28748 -0.023498 0.083113 -0.065917
3.61891 6.70470 13.12710 0.042970 -0.038797 -0.032778
1.57142 7.45479 2.50207 0.002950 -0.011444 -0.031473
1.35941 7.60751 9.65855 -0.019989 0.109168 0.100716
4.06550 9.69238 6.28906 0.019018 -0.060545 -0.037467
3.64225 9.20345 13.86647 0.021459 -0.094027 -0.077447
4.59993 7.91068 4.35144 0.055801 0.007747 -0.040649
4.24174 8.50351 11.33393 0.389348 0.237757 -0.476553
2.23129 9.13437 4.50555 -0.066640 0.022093 -0.049965
1.77344 8.46226 12.18252 -0.080761 0.019446 -0.092649
2.65578 5.64968 8.40041 0.026576 0.022826 -0.052260
0.23574 6.28246 7.66394 0.010408 0.049395 -0.048874
9.00410 5.28303 15.90173 -0.096306 0.061892 -0.002406
5.39286 9.64919 2.45196 0.025852 -0.019214 -0.025468
5.56414 0.80571 10.34677 0.076248 -0.048745 0.255492
7.92117 1.92295 6.01240 -0.025464 0.059336 -0.022006
7.60409 1.96938 13.04417 -0.004320 0.068770 -0.046537
6.29447 2.33133 2.54012 -0.008784 -0.005158 -0.030513
6.37552 3.18754 9.61375 0.060594 -0.050285 0.208844
8.52188 4.35878 6.64657 -0.010335 -0.108450 -0.088130
8.94119 4.19077 13.73450 -0.054015 0.021391 -0.158829
9.45771 3.23266 4.35854 0.091785 -0.017485 -0.077490
9.17844 3.20512 11.41567 1.040127 -0.326327 -1.659990
6.93539 3.97313 4.56129 -0.069713 0.019459 -0.049786
6.84243 4.26378 12.05239 -0.096611 0.040772 -0.033033
7.34988 0.97375 8.43341 -0.104453 0.030061 0.074909
6.47050 1.06160 15.31481 -0.016418 0.021301 -0.075412
4.90850 1.83569 7.92020 0.046029 0.017243 0.062432
3.80213 1.48850 15.52541 0.022975 -0.001291 -0.007653
5.35614 4.78866 2.48025 0.012578 0.009277 -0.043736
5.68422 5.66589 10.26642 -0.206826 0.027340 -0.318005
8.00619 6.80270 5.89388 -0.018234 0.077431 -0.067203
8.04325 7.00969 13.76400 0.021688 0.109091 -0.081335
6.33458 7.19421 2.52223 0.011561 0.003925 -0.028054
6.27448 8.11851 9.63065 -0.024591 0.124291 -0.048813
8.62408 9.22829 6.60010 0.003875 -0.068571 -0.054110
8.56242 9.54265 13.94401 0.073626 0.025043 -0.039031
9.55504 8.15649 4.28762 0.092751 -0.006284 -0.070981
9.08290 8.09782 11.38952 -1.026895 0.303076 2.140213
7.03777 8.88650 4.49301 -0.084974 0.050335 -0.072917
6.70791 8.84402 12.16573 0.009856 0.025283 0.023685
7.51958 6.08489 8.43223 -0.012278 -0.011243 -0.019466
6.46243 5.74684 15.57310 0.186646 0.074658 0.031413
5.02470 6.66391 7.83341 -0.030564 0.018143 -0.075747
3.94423 5.90468 15.75250 0.039596 0.078231 0.065161
5.36228 3.41731 16.34960 0.051080 -0.123617 -0.094925
5.25922 2.71004 13.71390 0.031081 -0.045482 -0.062778
8.16802 7.66548 16.39936 0.044580 -0.074603 0.006278
1.16877 3.60338 15.76191 -0.002261 0.047370 0.001573
1.56841 6.33558 14.64450 0.019306 0.029226 -0.135797
7.04779 4.54527 17.91344 0.130155 -0.093776 0.094186
4.76550 5.65691 17.92779 0.322565 -0.040727 0.323717
0.96103 1.11568 2.52083 -0.000557 -0.002751 0.004642
1.90207 2.92574 1.70741 0.006992 -0.012082 0.017350
0.89076 5.98822 2.57460 -0.000420 -0.007483 0.009916
2.00258 7.70348 1.66802 0.001043 -0.010245 0.033075
5.72800 0.84158 2.53904 0.001631 -0.012680 -0.013057
6.67070 2.59686 1.68494 0.001316 -0.006008 0.022233
5.73064 5.71084 2.54542 0.005980 -0.006021 0.007207
6.72419 7.44694 1.66909 0.007750 -0.013571 0.029457
5.95129 2.25208 13.18386 0.007349 0.050532 -0.004002
0.77602 0.15324 14.50187 0.014074 0.006501 0.002075
7.53439 8.39952 16.34194 0.012532 0.073912 0.040266
1.44060 2.66431 15.79044 0.056866 -0.051531 0.013095
1.09352 5.99862 15.42446 -0.065077 -0.015145 0.058384
7.80444 5.14952 17.92019 0.214288 0.034054 -0.013972
5.16748 5.67220 18.81993 -0.112979 -0.069320 -0.238500
3.61481 6.36292 16.54185 -0.067091 0.083577 0.026136
-----------------------------------------------------------------------------------
total drift: 0.007871 -0.007580 0.036916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4090566877 eV
energy without entropy= -846.5520041101 energy(sigma->0) = -846.45670583
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.114
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 0.607 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 0.631 0.996 0.510 2.137
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 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 2.038
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 0.476 2.055
30 0.622 0.965 0.487 2.075
31 0.611 0.924 0.454 1.989
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 1.237 2.969 0.006 4.213
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 4.219
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 2.960 0.006 4.202
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 4.238
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 2.983 0.007 4.231
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 2.952 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 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
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 2.972 0.007 4.222
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 4.193
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 2.948 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.951 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 2.970 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.990 0.010 4.240
95 1.227 2.998 0.004 4.230
96 1.247 2.977 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 2.965 0.011 4.218
100 1.246 2.951 0.011 4.207
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 0.157
--------------------------------------------------
tot 108.13 239.28 16.09 363.50
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1085.089
User time (sec): 851.785
System time (sec): 233.304
Elapsed time (sec): 1085.747
Maximum memory used (kb): 949596.
Average memory used (kb): N/A
Minor page faults: 335700
Major page faults: 0
Voluntary context switches: 27007