iterations/neb0_image07_iter76_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 01:13:35
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 1.62 43 1.64 35 1.66 41 1.66
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.594 0.613- 39 1.61 94 1.63 51 1.63 99 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.538- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.661 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.597 0.504 0.720- 95 1.64 92 1.66 100 1.66 101 1.67
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.186 0.552- 3 1.65 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.351 0.439 0.595- 10 1.61 7 1.62
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.371 0.688 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.869 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.542 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 17 1.64 21 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 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 0.839 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 0.724 0.467 0.765- 115 0.97 31 1.66
101 0.489 0.580 0.765- 116 0.98 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.231 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.774 0.862 0.698- 97 0.97
113 0.148 0.274 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.801 0.529 0.765- 100 0.97
116 0.531 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
0.302218300 0.089074130 0.609176710
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342425710 0.347984960 0.536544210
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316568290 0.594398920 0.613391690
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340738210 0.841791050 0.538487610
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.808980400 0.125002330 0.617972000
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833707720 0.354318570 0.536207710
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813369980 0.661413690 0.654255710
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835410350 0.856902610 0.545586530
0.963194510 0.389956490 0.650876370
0.537876280 0.226514400 0.652625200
0.597135350 0.504179940 0.719527460
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303046070 0.186320610 0.551604490
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.350975960 0.439031390 0.594531670
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193670490 0.405886150 0.513945670
0.262802610 0.072679470 0.356440280
0.149765140 0.072684400 0.636979320
0.009476160 0.147120430 0.336272340
0.896685890 0.232321010 0.658603930
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371178640 0.687973520 0.560248390
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373775660 0.944365020 0.591931800
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182043970 0.868623750 0.520024770
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924063600 0.542390810 0.678753320
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780253710 0.202250040 0.556839450
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917491090 0.430131010 0.586253690
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702199200 0.437593950 0.514427200
0.754273190 0.099930330 0.359976310
0.663823740 0.109131580 0.653737770
0.503729170 0.188385610 0.338070050
0.389997010 0.152951970 0.662637500
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825480310 0.719486650 0.587528330
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878647810 0.979385990 0.595226780
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688383640 0.907622900 0.519271500
0.771688900 0.624455430 0.359925960
0.663121830 0.590178880 0.664843170
0.515654500 0.683876040 0.334365410
0.404808570 0.605568530 0.672184130
0.550305490 0.350781110 0.697871240
0.539597420 0.278207120 0.585413490
0.838610630 0.786857890 0.700025640
0.119915810 0.369981710 0.672802080
0.160942940 0.650302860 0.625101980
0.723731410 0.466659270 0.764602310
0.489148950 0.579950180 0.765258660
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
0.610620050 0.231333550 0.562793960
0.079467060 0.015702190 0.619021020
0.773601880 0.862239580 0.697719160
0.147976200 0.273634500 0.674025410
0.112218720 0.615606590 0.658395890
0.801371040 0.528639480 0.764676790
0.530684160 0.581876260 0.803171100
0.370680040 0.652805930 0.706000250
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
0.30221830 0.08907413 0.60917671
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34242571 0.34798496 0.53654421
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31656829 0.59439892 0.61339169
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34073821 0.84179105 0.53848761
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80898040 0.12500233 0.61797200
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83370772 0.35431857 0.53620771
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81336998 0.66141369 0.65425571
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83541035 0.85690261 0.54558653
0.96319451 0.38995649 0.65087637
0.53787628 0.22651440 0.65262520
0.59713535 0.50417994 0.71952746
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30304607 0.18632061 0.55160449
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35097596 0.43903139 0.59453167
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19367049 0.40588615 0.51394567
0.26280261 0.07267947 0.35644028
0.14976514 0.07268440 0.63697932
0.00947616 0.14712043 0.33627234
0.89668589 0.23232101 0.65860393
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37117864 0.68797352 0.56024839
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37377566 0.94436502 0.59193180
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18204397 0.86862375 0.52002477
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92406360 0.54239081 0.67875332
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78025371 0.20225004 0.55683945
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91749109 0.43013101 0.58625369
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70219920 0.43759395 0.51442720
0.75427319 0.09993033 0.35997631
0.66382374 0.10913158 0.65373777
0.50372917 0.18838561 0.33807005
0.38999701 0.15295197 0.66263750
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82548031 0.71948665 0.58752833
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87864781 0.97938599 0.59522678
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68838364 0.90762290 0.51927150
0.77168890 0.62445543 0.35992596
0.66312183 0.59017888 0.66484317
0.51565450 0.68387604 0.33436541
0.40480857 0.60556853 0.67218413
0.55030549 0.35078111 0.69787124
0.53959742 0.27820712 0.58541349
0.83861063 0.78685789 0.70002564
0.11991581 0.36998171 0.67280208
0.16094294 0.65030286 0.62510198
0.72373141 0.46665927 0.76460231
0.48914895 0.57995018 0.76525866
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
0.61062005 0.23133355 0.56279396
0.07946706 0.01570219 0.61902102
0.77360188 0.86223958 0.69771916
0.14797620 0.27363450 0.67402541
0.11221872 0.61560659 0.65839589
0.80137104 0.52863948 0.76467679
0.53068416 0.58187626 0.80317110
0.37068004 0.65280593 0.70600025
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94491183 0.86796683 14.27159703
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33670569 3.39087681 12.56998606
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08474272 5.79201328 14.37034423
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32026215 8.20268136 12.61551541
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88296389 1.21806270 14.47765026
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12391481 3.45259353 12.56210264
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92573736 6.44502665 15.32769341
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14050578 8.34993324 12.78182664
9.38567553 3.79986082 15.24852332
5.24123859 2.20722880 15.28949435
5.81867793 4.91289067 16.85685908
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95297788 1.81556765 12.92281348
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.42002207 4.27806235 13.92849771
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88718723 3.95508453 12.04055469
2.56083273 0.70821201 8.35056882
1.45935945 0.70826005 14.92294768
0.09233874 1.43358855 7.87808077
8.73759425 2.26381026 15.42956212
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61688345 6.70383413 13.12532000
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64218964 9.20219495 13.86758879
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77389470 8.46414778 12.18297390
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00437142 5.28522962 15.90161558
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60304183 1.97078911 13.04545645
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94032678 4.19133420 13.73456385
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84245371 4.26405548 12.05183582
7.34987933 0.97375311 8.43340980
6.46851095 1.06341304 15.31555928
4.90849823 1.83568967 7.92019695
3.80025566 1.49041294 15.52405931
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04374429 7.01090815 13.76442571
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56182543 9.54345049 13.94478253
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70783047 8.84416798 12.16532654
7.51958358 6.08489354 8.43223021
6.46167131 5.75089186 15.57573304
5.02470246 6.66390697 7.83340583
3.94458424 5.90085354 15.74771470
5.36235279 3.41812339 16.34950409
5.25800993 2.71093920 13.71487991
8.17169033 7.66739507 16.39997669
1.16849803 3.60522018 15.76219183
1.56827951 6.33675916 14.64468915
7.05227045 4.54727726 17.91285825
4.76642390 5.65122014 17.92823500
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
5.95007717 2.25418814 13.18495680
0.77435246 0.15300716 14.50222637
7.53822427 8.40193838 16.34594121
1.44192745 2.66638213 15.79085162
1.09349512 5.99866761 15.42468822
7.80881585 5.15123226 17.91460314
5.17115627 5.66998848 18.81643552
3.61202493 6.36114988 16.53994794
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238140E+04 (-0.2386383E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -76143.91571775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09217080
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01771505
eigenvalues EBANDS = -1929.13175459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.14049109 eV
energy without entropy = 4238.15820614 energy(sigma->0) = 4238.14639611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667131E+04 (-0.4569242E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -76143.91571775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09217080
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01469935
eigenvalues EBANDS = -6596.29489529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.99023520 eV
energy without entropy = -429.00493456 energy(sigma->0) = -428.99513499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138025E+03 (-0.5116184E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -76143.91571775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09217080
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16730513
eigenvalues EBANDS = -7110.24999972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79273386 eV
energy without entropy = -942.96003899 energy(sigma->0) = -942.84850223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222788E+02 (-0.1218256E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -76143.91571775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09217080
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17285007
eigenvalues EBANDS = -7122.48342922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02061842 eV
energy without entropy = -955.19346849 energy(sigma->0) = -955.07823511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008973E+00 (-0.4003513E+00)
number of electron 560.0000124 magnetization
augmentation part 51.8897786 magnetization
Broyden mixing:
rms(total) = 0.81239E+01 rms(broyden)= 0.81182E+01
rms(prec ) = 0.84365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -76143.91571775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09217080
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17219058
eigenvalues EBANDS = -7122.88366705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42151574 eV
energy without entropy = -955.59370632 energy(sigma->0) = -955.47891260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079010E+03 (-0.4710480E+02)
number of electron 560.0000106 magnetization
augmentation part 42.2540284 magnetization
Broyden mixing:
rms(total) = 0.37625E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
1.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77469.70677279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91579633
PAW double counting = 45882.35028905 -45485.71594656
entropy T*S EENTRO = 0.07207192
eigenvalues EBANDS = -5749.20671097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52051074 eV
energy without entropy = -847.59258267 energy(sigma->0) = -847.54453472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6717583E+00 (-0.1491651E+01)
number of electron 560.0000107 magnetization
augmentation part 41.5690613 magnetization
Broyden mixing:
rms(total) = 0.14858E+01 rms(broyden)= 0.14855E+01
rms(prec ) = 0.15156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2560 1.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77685.65715003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06626293
PAW double counting = 65437.42954087 -65040.47713145
entropy T*S EENTRO = 0.10418288
eigenvalues EBANDS = -5544.08521987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84875240 eV
energy without entropy = -846.95293528 energy(sigma->0) = -846.88348003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2658553E+00 (-0.2769149E+00)
number of electron 560.0000109 magnetization
augmentation part 41.7879506 magnetization
Broyden mixing:
rms(total) = 0.60435E+00 rms(broyden)= 0.60425E+00
rms(prec ) = 0.62346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
1.0697 1.0697 2.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77795.44867910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16443783
PAW double counting = 75966.76125543 -75569.82555560
entropy T*S EENTRO = 0.01177653
eigenvalues EBANDS = -5438.01689449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58289713 eV
energy without entropy = -846.59467366 energy(sigma->0) = -846.58682264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1232877E+00 (-0.7631507E-01)
number of electron 560.0000108 magnetization
augmentation part 41.7136779 magnetization
Broyden mixing:
rms(total) = 0.14283E+00 rms(broyden)= 0.14271E+00
rms(prec ) = 0.15799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
2.4857 1.2022 1.1060 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77904.32985312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.01797006
PAW double counting = 82408.22616143 -82011.82180519
entropy T*S EENTRO = 0.04331595
eigenvalues EBANDS = -5333.36616085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45960944 eV
energy without entropy = -846.50292539 energy(sigma->0) = -846.47404809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.9790482E-02 (-0.2028561E-01)
number of electron 560.0000104 magnetization
augmentation part 41.6748490 magnetization
Broyden mixing:
rms(total) = 0.14967E+00 rms(broyden)= 0.14911E+00
rms(prec ) = 0.16669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.5071 1.2359 1.0878 0.7627 0.5242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77948.80555350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34776901
PAW double counting = 83153.01120643 -82756.64628212
entropy T*S EENTRO = 0.07703586
eigenvalues EBANDS = -5290.22433788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46939992 eV
energy without entropy = -846.54643579 energy(sigma->0) = -846.49507855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.4526289E-01 (-0.3554750E-02)
number of electron 560.0000105 magnetization
augmentation part 41.6748200 magnetization
Broyden mixing:
rms(total) = 0.95748E-01 rms(broyden)= 0.95339E-01
rms(prec ) = 0.11496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
2.5110 1.4055 1.0411 0.7897 0.7897 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77950.73203446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42502746
PAW double counting = 83082.40682814 -82686.01900688
entropy T*S EENTRO = 0.11347544
eigenvalues EBANDS = -5288.38918900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42413704 eV
energy without entropy = -846.53761247 energy(sigma->0) = -846.46196218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.7746223E-02 (-0.1067191E-01)
number of electron 560.0000107 magnetization
augmentation part 41.6777887 magnetization
Broyden mixing:
rms(total) = 0.11172E+00 rms(broyden)= 0.11116E+00
rms(prec ) = 0.12644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.5538 1.3737 1.0704 0.9218 0.9218 0.3969 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77957.73948525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49727837
PAW double counting = 82915.28060109 -82518.85676683
entropy T*S EENTRO = 0.12572558
eigenvalues EBANDS = -5281.49450604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41639082 eV
energy without entropy = -846.54211639 energy(sigma->0) = -846.45829934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.7594178E-02 (-0.6409830E-02)
number of electron 560.0000106 magnetization
augmentation part 41.6780495 magnetization
Broyden mixing:
rms(total) = 0.74814E-01 rms(broyden)= 0.74159E-01
rms(prec ) = 0.92338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.5663 1.6450 1.0375 1.0375 1.0495 0.5833 0.5833 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77967.46979409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61452515
PAW double counting = 82841.39252491 -82444.93856077
entropy T*S EENTRO = 0.12718760
eigenvalues EBANDS = -5271.90544171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40879664 eV
energy without entropy = -846.53598424 energy(sigma->0) = -846.45119250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1003030E-01 (-0.1469345E-02)
number of electron 560.0000105 magnetization
augmentation part 41.6787207 magnetization
Broyden mixing:
rms(total) = 0.39335E-01 rms(broyden)= 0.38896E-01
rms(prec ) = 0.48432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.5778 2.0178 1.0664 1.0664 1.0160 0.8242 0.5842 0.5842 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77982.24317712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73062226
PAW double counting = 82609.64716998 -82213.14279025
entropy T*S EENTRO = 0.13411058
eigenvalues EBANDS = -5257.29546405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39876634 eV
energy without entropy = -846.53287692 energy(sigma->0) = -846.44346987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.4914293E-03 (-0.1760087E-02)
number of electron 560.0000107 magnetization
augmentation part 41.6754703 magnetization
Broyden mixing:
rms(total) = 0.44503E-01 rms(broyden)= 0.44150E-01
rms(prec ) = 0.56888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
2.5945 2.4304 0.9965 0.9965 1.0602 1.0602 0.9028 0.4871 0.4871 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -77993.56281537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82024821
PAW double counting = 82455.23742240 -82058.69638410
entropy T*S EENTRO = 0.13651777
eigenvalues EBANDS = -5246.10402610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39827491 eV
energy without entropy = -846.53479268 energy(sigma->0) = -846.44378084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1781691E-02 (-0.1121441E-02)
number of electron 560.0000107 magnetization
augmentation part 41.6763280 magnetization
Broyden mixing:
rms(total) = 0.37367E-01 rms(broyden)= 0.37281E-01
rms(prec ) = 0.45082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.5711 2.4510 1.0570 1.0570 1.0497 1.0497 0.8286 0.4967 0.4967 0.4088
0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78004.09670850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85906920
PAW double counting = 82362.27657596 -81965.70654281
entropy T*S EENTRO = 0.13956853
eigenvalues EBANDS = -5235.63921787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39649322 eV
energy without entropy = -846.53606176 energy(sigma->0) = -846.44301607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.4071266E-03 (-0.2989228E-03)
number of electron 560.0000106 magnetization
augmentation part 41.6764939 magnetization
Broyden mixing:
rms(total) = 0.26679E-01 rms(broyden)= 0.26633E-01
rms(prec ) = 0.33090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
2.6169 2.4883 1.2024 1.2024 1.0630 1.0630 0.6474 0.5946 0.5946 0.4729
0.4729 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78007.09861058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86753867
PAW double counting = 82363.19785332 -81966.62416028
entropy T*S EENTRO = 0.13948689
eigenvalues EBANDS = -5232.64895639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39608610 eV
energy without entropy = -846.53557298 energy(sigma->0) = -846.44258172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.9764431E-03 (-0.1550169E-03)
number of electron 560.0000106 magnetization
augmentation part 41.6762180 magnetization
Broyden mixing:
rms(total) = 0.22497E-01 rms(broyden)= 0.22487E-01
rms(prec ) = 0.28135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
2.7778 2.3620 1.5461 1.2592 1.0828 1.0828 0.8379 0.8379 0.7594 0.4955
0.4955 0.4426 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78013.84732106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89371012
PAW double counting = 82365.66503094 -81969.08161741
entropy T*S EENTRO = 0.14018999
eigenvalues EBANDS = -5225.93781738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39706254 eV
energy without entropy = -846.53725253 energy(sigma->0) = -846.44379254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.2883104E-02 (-0.3914033E-03)
number of electron 560.0000106 magnetization
augmentation part 41.6763519 magnetization
Broyden mixing:
rms(total) = 0.12108E-01 rms(broyden)= 0.11857E-01
rms(prec ) = 0.16223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
3.2056 2.5824 1.2961 1.2961 1.1959 1.1959 0.9260 0.9260 0.6147 0.6147
0.4907 0.4907 0.4450 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78024.37274521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92821162
PAW double counting = 82395.32990668 -81998.73779451
entropy T*S EENTRO = 0.14099003
eigenvalues EBANDS = -5215.45927652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39994564 eV
energy without entropy = -846.54093568 energy(sigma->0) = -846.44694232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1806469E-02 (-0.2046815E-03)
number of electron 560.0000106 magnetization
augmentation part 41.6767694 magnetization
Broyden mixing:
rms(total) = 0.99710E-02 rms(broyden)= 0.98827E-02
rms(prec ) = 0.13009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
3.5776 2.5912 1.8547 1.2009 1.2009 0.8900 0.8900 1.0505 0.8079 0.8079
0.5006 0.5006 0.1977 0.4287 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78028.97080820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94583894
PAW double counting = 82371.21683907 -81974.61994610
entropy T*S EENTRO = 0.14243330
eigenvalues EBANDS = -5210.88687139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40175211 eV
energy without entropy = -846.54418542 energy(sigma->0) = -846.44922988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2345019E-02 (-0.1101074E-03)
number of electron 560.0000106 magnetization
augmentation part 41.6757678 magnetization
Broyden mixing:
rms(total) = 0.78350E-02 rms(broyden)= 0.78124E-02
rms(prec ) = 0.93922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
4.0256 2.6356 1.9627 1.2155 1.2155 1.1100 1.0125 1.0125 0.8738 0.8738
0.1977 0.4976 0.4976 0.5254 0.5254 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78033.54822263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95926565
PAW double counting = 82390.52439623 -81993.93207932
entropy T*S EENTRO = 0.14249336
eigenvalues EBANDS = -5206.32071268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40409713 eV
energy without entropy = -846.54659049 energy(sigma->0) = -846.45159492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1875665E-02 (-0.3940431E-04)
number of electron 560.0000106 magnetization
augmentation part 41.6753541 magnetization
Broyden mixing:
rms(total) = 0.28079E-02 rms(broyden)= 0.27702E-02
rms(prec ) = 0.38271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
4.8671 2.6559 2.2395 1.2652 1.2652 1.2024 0.9987 0.9987 0.9044 0.9044
0.8482 0.1977 0.4979 0.4979 0.5397 0.5397 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78036.91128332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96576380
PAW double counting = 82399.81914895 -82003.22947338
entropy T*S EENTRO = 0.14303127
eigenvalues EBANDS = -5202.96392238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40597280 eV
energy without entropy = -846.54900406 energy(sigma->0) = -846.45364988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1284096E-02 (-0.1311119E-04)
number of electron 560.0000106 magnetization
augmentation part 41.6754076 magnetization
Broyden mixing:
rms(total) = 0.25354E-02 rms(broyden)= 0.25191E-02
rms(prec ) = 0.31159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
5.7328 2.7346 2.4737 1.4104 1.4104 1.1566 1.0539 0.9158 0.9158 0.9435
0.9435 0.7156 0.1977 0.4971 0.4971 0.5420 0.5420 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78038.88397795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96650701
PAW double counting = 82409.63374902 -82013.04655216
entropy T*S EENTRO = 0.14313294
eigenvalues EBANDS = -5200.99087801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40725689 eV
energy without entropy = -846.55038983 energy(sigma->0) = -846.45496787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.6904310E-03 (-0.4823553E-05)
number of electron 560.0000106 magnetization
augmentation part 41.6755063 magnetization
Broyden mixing:
rms(total) = 0.27085E-02 rms(broyden)= 0.27051E-02
rms(prec ) = 0.32161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
6.3430 2.7817 2.4850 1.5761 1.5761 1.0807 1.0807 1.0352 1.0352 0.9077
0.9077 0.7758 0.7758 0.1977 0.4977 0.4977 0.5444 0.5444 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78039.96443228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96628245
PAW double counting = 82415.02385717 -82018.43786017
entropy T*S EENTRO = 0.14307331
eigenvalues EBANDS = -5199.90963007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40794732 eV
energy without entropy = -846.55102063 energy(sigma->0) = -846.45563843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.3545849E-03 (-0.2126821E-05)
number of electron 560.0000106 magnetization
augmentation part 41.6754207 magnetization
Broyden mixing:
rms(total) = 0.11218E-02 rms(broyden)= 0.11162E-02
rms(prec ) = 0.13556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
6.9517 2.9943 2.5663 2.2016 1.2576 1.2576 1.1157 1.1157 0.9216 0.9216
0.9831 0.9831 0.9604 0.6875 0.1977 0.4976 0.4976 0.5462 0.5462 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78040.48493970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96719254
PAW double counting = 82414.33971686 -82017.75411049
entropy T*S EENTRO = 0.14309556
eigenvalues EBANDS = -5199.39001895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40830191 eV
energy without entropy = -846.55139747 energy(sigma->0) = -846.45600043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.2360125E-03 (-0.1643646E-05)
number of electron 560.0000106 magnetization
augmentation part 41.6753741 magnetization
Broyden mixing:
rms(total) = 0.54425E-03 rms(broyden)= 0.53614E-03
rms(prec ) = 0.65239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
7.3966 3.2153 2.6106 2.0660 2.0660 1.1591 1.1591 1.1277 1.1277 0.9166
0.9166 0.9229 0.9229 0.7955 0.7562 0.1977 0.4976 0.4976 0.5437 0.5437
0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78040.68903506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96683245
PAW double counting = 82413.74620463 -82017.16055088
entropy T*S EENTRO = 0.14303130
eigenvalues EBANDS = -5199.18578264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40853792 eV
energy without entropy = -846.55156922 energy(sigma->0) = -846.45621502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7269371E-04 (-0.1036396E-05)
number of electron 560.0000106 magnetization
augmentation part 41.6754057 magnetization
Broyden mixing:
rms(total) = 0.65546E-03 rms(broyden)= 0.65257E-03
rms(prec ) = 0.73362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
7.4310 3.3335 2.3801 2.3387 2.3387 1.2341 1.2341 1.1310 1.1310 0.9317
0.9317 0.8953 0.8953 0.9339 0.1977 0.4976 0.4976 0.6773 0.6773 0.5448
0.5448 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78040.73275639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96696759
PAW double counting = 82413.81661248 -82017.23065210
entropy T*S EENTRO = 0.14295151
eigenvalues EBANDS = -5199.14249597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40861061 eV
energy without entropy = -846.55156213 energy(sigma->0) = -846.45626112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2436968E-04 (-0.3154633E-06)
number of electron 560.0000106 magnetization
augmentation part 41.6753835 magnetization
Broyden mixing:
rms(total) = 0.41697E-03 rms(broyden)= 0.41661E-03
rms(prec ) = 0.46318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
7.5737 3.4822 2.5851 2.3626 2.3626 1.3074 1.3074 1.2110 0.9277 0.9277
0.9402 0.9402 1.0526 0.9347 0.8318 0.8318 0.1977 0.4976 0.4976 0.6952
0.5443 0.5443 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78040.73263230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96716761
PAW double counting = 82413.28881810 -82016.70275928
entropy T*S EENTRO = 0.14293073
eigenvalues EBANDS = -5199.14292211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40863498 eV
energy without entropy = -846.55156571 energy(sigma->0) = -846.45627856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1226863E-04 (-0.1742050E-06)
number of electron 560.0000106 magnetization
augmentation part 41.6754002 magnetization
Broyden mixing:
rms(total) = 0.29009E-03 rms(broyden)= 0.28967E-03
rms(prec ) = 0.33232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
7.8556 4.0571 2.6276 2.3834 2.3834 1.3492 1.3492 1.3685 0.9317 0.9317
1.0714 0.9806 0.9806 1.0060 1.0060 0.8270 0.8270 0.1977 0.4976 0.4976
0.6850 0.5442 0.5442 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78040.71721449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96701138
PAW double counting = 82413.40767984 -82016.82157726
entropy T*S EENTRO = 0.14289678
eigenvalues EBANDS = -5199.15820576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40864725 eV
energy without entropy = -846.55154403 energy(sigma->0) = -846.45627951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8084593E-05 (-0.8996105E-07)
number of electron 560.0000106 magnetization
augmentation part 41.6754002 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.05359128
-Hartree energ DENC = -78040.72392375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96703631
PAW double counting = 82413.08383704 -82016.49769570
entropy T*S EENTRO = 0.14287850
eigenvalues EBANDS = -5199.15154999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40865534 eV
energy without entropy = -846.55153383 energy(sigma->0) = -846.45628150
--------------------------------------------------------------------------------------------------------
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 -90.1096 2 -90.1286 3 -90.1405 4 -89.9156 5 -89.9446
6 -90.1113 7 -90.2441 8 -90.0548 9 -90.0760 10 -89.6841
11 -89.9157 12 -90.2523 13 -90.1094 14 -90.0768 15 -90.2501
16 -90.0865 17 -90.9944 18 -89.9192 19 -90.2279 20 -90.0743
21 -90.2924 22 -90.0334 23 -90.0004 24 -90.5216 25 -89.9207
26 -90.3756 27 -90.0874 28 -91.1447 29 -90.6179 30 -90.4695
31 -90.2314 32 -75.4680 33 -76.1048 34 -75.9987 35 -75.9965
36 -76.4601 37 -75.9544 38 -75.9895 39 -75.6108 40 -75.9878
41 -76.1686 42 -76.0078 43 -75.6988 44 -75.9932 45 -76.2225
46 -75.9668 47 -76.4891 48 -75.4500 49 -75.9381 50 -75.9515
51 -75.9178 52 -76.4471 53 -76.0887 54 -76.0107 55 -76.1083
56 -75.9945 57 -76.1628 58 -76.0042 59 -76.1894 60 -75.9464
61 -75.9067 62 -76.3594 63 -75.4562 64 -76.3028 65 -75.9551
66 -76.7385 67 -76.4916 68 -76.2346 69 -75.9449 70 -76.4206
71 -76.0035 72 -76.2170 73 -75.9977 74 -76.3702 75 -76.0397
76 -76.5173 77 -76.0887 78 -76.2104 79 -75.4534 80 -75.9061
81 -75.9320 82 -76.3653 83 -76.4971 84 -76.0208 85 -75.9861
86 -76.7440 87 -76.0143 88 -76.3572 89 -76.0106 90 -76.3049
91 -75.9566 92 -75.9203 93 -75.9783 94 -76.0135 95 -76.2029
96 -76.3369 97 -76.1632 98 -76.1921 99 -75.7102 100 -75.7243
101 -76.0281 102 -38.9467 103 -40.6885 104 -38.9602 105 -40.6687
106 -38.9287 107 -40.7135 108 -38.9463 109 -40.7213 110 -40.2829
111 -40.2182 112 -40.4633 113 -40.0861 114 -39.8838 115 -40.0678
116 -40.1737 117 -40.0428
E-fermi : -2.3014 XC(G=0): -6.1296 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2180 2.00000
2 -21.7022 2.00000
3 -21.6502 2.00000
4 -21.5381 2.00000
5 -21.5062 2.00000
6 -21.4086 2.00000
7 -21.3917 2.00000
8 -21.3428 2.00000
9 -21.3085 2.00000
10 -21.2892 2.00000
11 -21.2739 2.00000
12 -21.2597 2.00000
13 -21.2053 2.00000
14 -21.1008 2.00000
15 -21.0803 2.00000
16 -20.9758 2.00000
17 -20.9416 2.00000
18 -20.9308 2.00000
19 -20.8685 2.00000
20 -20.8335 2.00000
21 -20.7804 2.00000
22 -20.7693 2.00000
23 -20.7440 2.00000
24 -20.7100 2.00000
25 -20.6153 2.00000
26 -20.5250 2.00000
27 -20.4725 2.00000
28 -20.4303 2.00000
29 -20.3709 2.00000
30 -20.3421 2.00000
31 -20.3039 2.00000
32 -20.2832 2.00000
33 -20.2564 2.00000
34 -20.1970 2.00000
35 -20.1833 2.00000
36 -20.1130 2.00000
37 -20.0986 2.00000
38 -20.0862 2.00000
39 -20.0533 2.00000
40 -20.0458 2.00000
41 -20.0386 2.00000
42 -19.9504 2.00000
43 -19.9415 2.00000
44 -19.9140 2.00000
45 -19.8981 2.00000
46 -19.8470 2.00000
47 -19.8380 2.00000
48 -19.8197 2.00000
49 -19.7767 2.00000
50 -19.7589 2.00000
51 -19.7534 2.00000
52 -19.7420 2.00000
53 -19.7186 2.00000
54 -19.6900 2.00000
55 -19.6825 2.00000
56 -19.6729 2.00000
57 -19.6667 2.00000
58 -19.6474 2.00000
59 -19.6406 2.00000
60 -19.6366 2.00000
61 -19.6300 2.00000
62 -19.6200 2.00000
63 -19.6174 2.00000
64 -19.6051 2.00000
65 -19.5890 2.00000
66 -19.5662 2.00000
67 -19.5571 2.00000
68 -19.5515 2.00000
69 -19.5392 2.00000
70 -19.4029 2.00000
71 -11.5516 2.00000
72 -11.1204 2.00000
73 -11.0317 2.00000
74 -10.7775 2.00000
75 -10.7710 2.00000
76 -10.7304 2.00000
77 -10.7194 2.00000
78 -10.6810 2.00000
79 -10.6319 2.00000
80 -10.5513 2.00000
81 -10.3561 2.00000
82 -9.9624 2.00000
83 -9.9459 2.00000
84 -9.9216 2.00000
85 -9.7909 2.00000
86 -9.7785 2.00000
87 -9.7590 2.00000
88 -9.7384 2.00000
89 -9.6953 2.00000
90 -9.6003 2.00000
91 -9.5614 2.00000
92 -9.2879 2.00000
93 -9.0324 2.00000
94 -8.8986 2.00000
95 -8.8806 2.00000
96 -8.7942 2.00000
97 -8.7542 2.00000
98 -8.7373 2.00000
99 -8.6920 2.00000
100 -8.6442 2.00000
101 -8.5770 2.00000
102 -8.5144 2.00000
103 -8.4555 2.00000
104 -8.3346 2.00000
105 -8.2926 2.00000
106 -8.2623 2.00000
107 -8.1514 2.00000
108 -8.1225 2.00000
109 -8.0249 2.00000
110 -8.0197 2.00000
111 -8.0096 2.00000
112 -7.9806 2.00000
113 -7.9225 2.00000
114 -7.8984 2.00000
115 -7.8753 2.00000
116 -7.8483 2.00000
117 -7.8215 2.00000
118 -7.8029 2.00000
119 -7.7754 2.00000
120 -7.7327 2.00000
121 -7.7038 2.00000
122 -7.6729 2.00000
123 -7.6660 2.00000
124 -7.6158 2.00000
125 -7.5756 2.00000
126 -7.5460 2.00000
127 -7.5261 2.00000
128 -7.4827 2.00000
129 -7.4594 2.00000
130 -7.4501 2.00000
131 -7.4143 2.00000
132 -7.3800 2.00000
133 -7.3451 2.00000
134 -7.3383 2.00000
135 -7.3217 2.00000
136 -7.2594 2.00000
137 -7.2025 2.00000
138 -7.1837 2.00000
139 -7.0000 2.00000
140 -6.9261 2.00000
141 -6.7445 2.00000
142 -6.3757 2.00000
143 -6.0482 2.00000
144 -5.8459 2.00000
145 -5.7317 2.00000
146 -5.6967 2.00000
147 -5.6538 2.00000
148 -5.5992 2.00000
149 -5.5273 2.00000
150 -5.5000 2.00000
151 -5.4538 2.00000
152 -5.4258 2.00000
153 -5.3892 2.00000
154 -5.3560 2.00000
155 -5.3343 2.00000
156 -5.2949 2.00000
157 -5.2892 2.00000
158 -5.2798 2.00000
159 -5.2490 2.00000
160 -5.2344 2.00000
161 -5.2342 2.00000
162 -5.1776 2.00000
163 -5.1529 2.00000
164 -5.1309 2.00000
165 -5.1125 2.00000
166 -5.1055 2.00000
167 -5.0801 2.00000
168 -5.0110 2.00000
169 -4.9935 2.00000
170 -4.9625 2.00000
171 -4.9221 2.00000
172 -4.9212 2.00000
173 -4.8896 2.00000
174 -4.8557 2.00000
175 -4.8319 2.00000
176 -4.8253 2.00000
177 -4.7973 2.00000
178 -4.7686 2.00000
179 -4.7193 2.00000
180 -4.7002 2.00000
181 -4.6865 2.00000
182 -4.6586 2.00000
183 -4.6526 2.00000
184 -4.6251 2.00000
185 -4.5933 2.00000
186 -4.5681 2.00000
187 -4.5636 2.00000
188 -4.5444 2.00000
189 -4.5390 2.00000
190 -4.5260 2.00000
191 -4.4947 2.00000
192 -4.4583 2.00000
193 -4.4337 2.00000
194 -4.4209 2.00000
195 -4.4029 2.00000
196 -4.3871 2.00000
197 -4.3535 2.00000
198 -4.3346 2.00000
199 -4.3239 2.00000
200 -4.2771 2.00000
201 -4.2523 2.00000
202 -4.2271 2.00000
203 -4.1958 2.00000
204 -4.1721 2.00000
205 -4.1555 2.00000
206 -4.1473 2.00000
207 -4.1145 2.00000
208 -4.0878 2.00000
209 -4.0821 2.00000
210 -4.0623 2.00000
211 -4.0549 2.00000
212 -4.0315 2.00000
213 -3.9845 2.00000
214 -3.9431 2.00000
215 -3.9076 2.00000
216 -3.8834 2.00000
217 -3.8691 2.00000
218 -3.8104 2.00000
219 -3.7995 2.00000
220 -3.7820 2.00000
221 -3.7701 2.00000
222 -3.7579 2.00000
223 -3.7251 2.00000
224 -3.6980 2.00000
225 -3.6735 2.00000
226 -3.6500 2.00000
227 -3.6327 2.00000
228 -3.6138 2.00000
229 -3.6018 2.00000
230 -3.5886 2.00000
231 -3.5697 2.00000
232 -3.5550 2.00000
233 -3.5419 2.00000
234 -3.5087 2.00000
235 -3.4931 2.00000
236 -3.4441 2.00000
237 -3.4215 2.00000
238 -3.4139 2.00000
239 -3.3979 2.00000
240 -3.3720 2.00000
241 -3.3644 2.00000
242 -3.3392 2.00000
243 -3.3008 2.00000
244 -3.2864 2.00000
245 -3.2661 2.00000
246 -3.2165 2.00000
247 -3.2003 2.00000
248 -3.1862 2.00000
249 -3.1683 2.00000
250 -3.1518 2.00000
251 -3.1307 2.00000
252 -3.1032 2.00000
253 -3.0835 2.00000
254 -3.0708 2.00000
255 -3.0348 2.00000
256 -3.0157 2.00001
257 -2.9963 2.00001
258 -2.9651 2.00003
259 -2.9644 2.00003
260 -2.9572 2.00004
261 -2.9423 2.00006
262 -2.9062 2.00016
263 -2.8879 2.00027
264 -2.8762 2.00037
265 -2.8624 2.00053
266 -2.8073 2.00203
267 -2.7695 2.00459
268 -2.7414 2.00796
269 -2.7135 2.01308
270 -2.6724 2.02483
271 -2.6622 2.02856
272 -2.5937 2.05867
273 -2.5477 2.07090
274 -2.5407 2.07066
275 -2.5091 2.05736
276 -2.4882 2.03366
277 -2.4582 1.97158
278 -2.4524 1.95517
279 -2.4067 1.76842
280 -2.3924 1.68856
281 2.6574 -0.00000
282 3.1212 0.00000
283 3.6607 0.00000
284 4.0460 0.00000
285 4.3821 0.00000
286 4.4075 0.00000
287 4.4780 0.00000
288 4.5665 0.00000
289 4.6490 0.00000
290 4.8542 0.00000
291 4.9466 0.00000
292 5.0728 0.00000
293 5.1186 0.00000
294 5.2978 0.00000
295 5.3029 0.00000
296 5.3812 0.00000
297 5.4110 0.00000
298 5.4388 0.00000
299 5.5251 0.00000
300 5.5476 0.00000
301 5.5980 0.00000
302 5.7100 0.00000
303 5.7693 0.00000
304 5.8455 0.00000
305 5.8560 0.00000
306 5.9462 0.00000
307 6.0171 0.00000
308 6.0907 0.00000
309 6.1604 0.00000
310 6.2273 0.00000
311 6.2527 0.00000
312 6.2811 0.00000
313 6.3366 0.00000
314 6.3763 0.00000
315 6.4123 0.00000
316 6.4488 0.00000
317 6.4847 0.00000
318 6.4936 0.00000
319 6.5456 0.00000
320 6.5578 0.00000
321 6.6033 0.00000
322 6.6236 0.00000
323 6.6428 0.00000
324 6.6759 0.00000
325 6.7008 0.00000
326 6.7489 0.00000
327 6.7885 0.00000
328 6.7961 0.00000
329 6.8602 0.00000
330 6.8776 0.00000
331 6.9145 0.00000
332 6.9267 0.00000
333 6.9425 0.00000
334 6.9893 0.00000
335 7.0246 0.00000
336 7.0392 0.00000
337 7.0799 0.00000
338 7.0951 0.00000
339 7.1621 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1983 2.00000
2 -21.7492 2.00000
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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 57498.60776 57419.47830-68880.22115 12.80266 306.68906 -147.86700
Hartree 67588.88494 67195.21925-56743.41358 35.24770 300.39025 -40.35703
E(xc) -2611.13478 -2609.41435 -2610.89950 0.82211 -0.15115 -0.37408
Local ************************117733.08238 -23.83707 -610.03663 145.14626
n-local -803.21440 -795.76092 -778.75079 -9.21013 -0.67587 -3.92342
augment 336.90660 331.36150 328.82557 -0.39719 0.30798 3.13108
Kinetic 10557.17464 10467.77532 10427.00141 -8.36367 3.76065 47.16585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5681220 -25.9287547 -40.7784717 7.0644081 0.2842905 2.9216642
in kB -11.2128097 -18.6749687 -29.3703532 5.0880808 0.2047579 2.1043042
external PRESSURE = -19.7527105 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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0.151E+02 0.213E+03 -.903E+03 -.211E+02 -.235E+03 0.919E+03 0.594E+01 0.222E+02 -.162E+02 -.360E-04 0.232E-03 -.458E-03
-.150E+02 -.616E+02 0.290E+03 0.184E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.898E+01 0.419E-04 -.175E-03 0.433E-03
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0.485E+02 0.627E+02 -.184E+03 -.629E+02 -.762E+02 0.169E+03 0.133E+02 0.138E+02 0.173E+02 -.466E-03 0.386E-03 -.109E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 0.320E-03 0.294E-03 0.932E-03
0.244E+02 0.156E+02 -.390E+03 -.346E+02 -.929E+01 0.402E+03 0.102E+02 -.625E+01 -.122E+02 -.224E-03 0.329E-03 -.478E-03
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0.584E+02 -.119E+03 -.647E+03 -.763E+02 0.122E+03 0.628E+03 0.182E+02 -.206E+01 0.192E+02 0.626E-04 -.244E-03 -.340E-03
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0.407E+02 -.137E+03 -.820E+03 -.133E+02 0.123E+03 0.816E+03 -.274E+02 0.146E+02 0.420E+01 -.335E-04 -.285E-03 0.421E-04
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0.834E+02 -.155E+03 -.694E+03 -.956E+02 0.180E+03 0.668E+03 0.121E+02 -.244E+02 0.254E+02 -.558E-04 -.611E-04 -.133E-03
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.142E-03 0.176E-03 0.606E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.359E-04 0.996E-04 0.820E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.960E-04 -.125E-03 -.307E-04
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-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.103E-03 0.951E-04 0.196E-04
-.306E+02 0.426E+02 -.300E+02 0.360E+02 -.460E+02 0.256E+02 -.541E+01 0.352E+01 0.440E+01 -.397E-04 -.115E-04 -.793E-04
0.466E+02 0.541E+02 -.950E+02 -.524E+02 -.588E+02 0.917E+02 0.584E+01 0.463E+01 0.332E+01 0.491E-04 0.117E-03 -.267E-04
0.509E+02 -.749E+02 -.148E+03 -.562E+02 0.813E+02 0.148E+03 0.530E+01 -.638E+01 0.238E+00 0.185E-04 0.123E-04 -.611E-04
-.258E+02 0.757E+02 -.160E+03 0.283E+02 -.836E+02 0.160E+03 -.246E+01 0.779E+01 -.356E+00 -.217E-05 -.604E-05 0.119E-04
0.266E+02 -.326E+01 -.197E+03 -.308E+02 0.534E+00 0.204E+03 0.420E+01 0.271E+01 -.654E+01 -.506E-06 -.501E-04 0.690E-05
-.800E+02 -.500E+02 -.152E+03 0.869E+02 0.551E+02 0.153E+03 -.670E+01 -.508E+01 -.163E+00 0.159E-03 0.119E-04 0.288E-05
-.159E+02 -.177E+02 -.195E+03 0.190E+02 0.179E+02 0.202E+03 -.323E+01 -.241E+00 -.752E+01 -.102E-03 -.709E-04 -.675E-04
0.483E+02 -.677E+02 -.203E+03 -.509E+02 0.715E+02 0.209E+03 0.259E+01 -.380E+01 -.690E+01 -.415E-05 -.530E-04 0.387E-05
-----------------------------------------------------------------------------------------------
-.966E+02 -.778E+02 0.545E+02 0.668E-12 -.270E-12 0.233E-11 0.966E+02 0.778E+02 -.544E+02 -.874E-03 -.174E-02 0.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.041911 0.040543 0.033672
3.59852 1.21201 7.19910 -0.072031 -0.054760 0.017452
2.94491 0.86797 14.27160 -0.042854 0.032196 -0.168231
0.93550 3.87752 3.50982 -0.019378 -0.011240 0.083133
0.86725 3.72603 10.84013 -0.223810 0.304185 -0.728409
3.38170 3.61775 5.35951 0.013977 0.014819 0.060045
3.33671 3.39088 12.56999 -0.154827 -0.139774 0.039452
1.21249 6.15458 8.95201 -0.052720 -0.171657 0.081292
3.65594 6.08705 7.18763 0.011674 0.019381 0.112053
3.08474 5.79201 14.37034 -0.198929 0.026475 -0.048078
1.06302 8.73520 3.43736 0.015216 -0.009720 0.085254
0.81718 8.54004 10.86348 0.253144 -0.002989 -0.010822
3.46113 8.49872 5.35635 -0.002101 -0.048204 0.082069
3.32026 8.20268 12.61552 -0.023994 0.027462 0.249249
6.04509 1.69179 9.06343 0.065357 -0.090690 -0.241303
8.42924 0.96791 7.22369 0.076795 -0.005408 -0.019879
7.88296 1.21806 14.47765 0.013669 0.069019 0.131664
5.77098 3.59982 3.48316 0.015928 0.023537 0.067666
5.80366 4.14238 10.80307 -0.156109 0.899882 -0.302191
8.20936 3.39079 5.37960 0.036351 0.005223 0.097220
8.12391 3.45259 12.56210 0.069023 -0.088085 0.005521
6.11699 6.61877 9.02632 -0.041841 -0.072918 0.091202
8.49158 5.89577 7.15046 0.000923 0.027653 0.083439
7.92574 6.44503 15.32769 -0.129670 -0.106559 0.027919
5.84218 8.47711 3.46119 0.002312 0.012959 0.075364
5.70641 9.01642 10.85556 0.334869 -0.655667 0.438050
8.30775 8.28976 5.30811 0.003462 -0.013367 0.112576
8.14051 8.34993 12.78183 0.031152 -0.131703 0.039431
9.38568 3.79986 15.24852 -0.015804 -0.095390 0.118803
5.24124 2.20723 15.28949 0.055739 0.093177 0.175532
5.81868 4.91289 16.85686 -0.122502 -0.033627 -0.208925
0.65333 0.17188 2.42458 -0.009741 -0.012164 -0.030409
0.74994 0.30361 10.27605 -0.125006 0.020367 -0.111683
2.89341 2.36961 6.29161 -0.001677 0.036933 -0.014854
2.95298 1.81557 12.92281 0.069012 -0.002291 0.095205
1.46045 2.64167 2.52413 0.009148 0.008831 -0.040348
1.47769 2.71859 9.72552 -0.034571 -0.109414 -0.069724
4.03057 4.79419 6.27937 0.011206 -0.107417 -0.056763
3.42002 4.27806 13.92850 0.033154 0.057407 0.058724
4.48867 3.03385 4.31613 0.053246 -0.022706 -0.045082
4.32554 3.67707 11.26406 -0.393810 -0.667278 1.153007
2.12600 4.26732 4.55778 -0.069631 0.018881 -0.048482
1.88719 3.95508 12.04055 0.023637 -0.025246 -0.000908
2.56083 0.70821 8.35057 0.043182 -0.002361 -0.026941
1.45936 0.70826 14.92295 -0.053227 0.016566 -0.017307
0.09234 1.43359 7.87808 -0.023415 0.026375 -0.037951
8.73759 2.26381 15.42956 -0.032083 0.052013 -0.027502
0.45069 5.09392 2.57366 0.006762 -0.002858 -0.016827
0.64666 5.15975 10.10701 -0.247498 0.131986 -0.347822
2.96019 7.25541 6.28748 -0.023263 0.082591 -0.064915
3.61688 6.70383 13.12532 0.045728 -0.048652 -0.039825
1.57142 7.45479 2.50207 0.003045 -0.011441 -0.031305
1.35941 7.60751 9.65855 -0.018614 0.109783 0.105619
4.06550 9.69238 6.28906 0.019166 -0.060154 -0.036637
3.64219 9.20219 13.86759 0.011929 -0.083700 -0.084715
4.59993 7.91068 4.35144 0.055103 0.007642 -0.039684
4.24174 8.50351 11.33393 0.392918 0.237801 -0.478939
2.23129 9.13437 4.50555 -0.065944 0.021894 -0.048993
1.77389 8.46415 12.18297 -0.118002 0.017166 -0.117515
2.65578 5.64968 8.40041 0.026616 0.022907 -0.051194
0.23574 6.28246 7.66394 0.011078 0.049321 -0.046719
9.00437 5.28523 15.90162 -0.082090 0.057109 -0.007163
5.39286 9.64919 2.45196 0.025779 -0.019338 -0.025078
5.56414 0.80571 10.34677 0.076596 -0.048191 0.255484
7.92117 1.92295 6.01240 -0.025486 0.058641 -0.021006
7.60304 1.97079 13.04546 -0.007838 0.071709 -0.060937
6.29447 2.33133 2.54012 -0.008868 -0.005302 -0.030191
6.37552 3.18754 9.61375 0.058575 -0.049071 0.211016
8.52188 4.35878 6.64657 -0.010696 -0.108062 -0.087851
8.94033 4.19133 13.73456 -0.041949 0.039964 -0.154147
9.45771 3.23266 4.35854 0.091738 -0.017613 -0.077364
9.17844 3.20512 11.41567 1.027923 -0.324680 -1.646001
6.93539 3.97313 4.56129 -0.069852 0.019300 -0.049412
6.84245 4.26406 12.05184 -0.095047 0.042932 -0.023714
7.34988 0.97375 8.43341 -0.105607 0.030565 0.076173
6.46851 1.06341 15.31556 0.007307 -0.009267 -0.082277
4.90850 1.83569 7.92020 0.046907 0.017664 0.063612
3.80026 1.49041 15.52406 0.022565 -0.004864 0.021978
5.35614 4.78866 2.48025 0.012498 0.009141 -0.043282
5.68422 5.66589 10.26642 -0.209012 0.026059 -0.316845
8.00619 6.80270 5.89388 -0.018264 0.077305 -0.066347
8.04374 7.01091 13.76443 0.021963 0.100889 -0.093090
6.33458 7.19421 2.52223 0.011491 0.003836 -0.027701
6.27448 8.11851 9.63065 -0.024825 0.123958 -0.048139
8.62408 9.22829 6.60010 0.003730 -0.068007 -0.053310
8.56183 9.54345 13.94478 0.058302 0.028297 -0.043141
9.55504 8.15649 4.28762 0.092625 -0.006372 -0.070488
9.08290 8.09782 11.38952 -1.034021 0.303701 2.154302
7.03777 8.88650 4.49301 -0.084918 0.050220 -0.072384
6.70783 8.84417 12.16533 0.013912 0.023311 0.034678
7.51958 6.08489 8.43223 -0.014360 -0.010898 -0.017504
6.46167 5.75089 15.57573 0.246340 0.085256 0.038600
5.02470 6.66391 7.83341 -0.030140 0.018156 -0.074452
3.94458 5.90085 15.74771 -0.020944 0.205049 0.313557
5.36235 3.41812 16.34950 0.062293 -0.135839 -0.101315
5.25801 2.71094 13.71488 0.014337 -0.027754 -0.088089
8.17169 7.66740 16.39998 0.045225 -0.065617 0.002722
1.16850 3.60522 15.76219 0.012048 0.038525 0.003501
1.56828 6.33676 14.64469 0.010234 0.018751 -0.126345
7.05227 4.54728 17.91286 0.147282 -0.111818 0.123559
4.76642 5.65122 17.92824 0.246591 -0.014264 0.247384
0.96103 1.11568 2.52083 -0.000581 -0.002760 0.004557
1.90207 2.92574 1.70741 0.006952 -0.012090 0.017270
0.89076 5.98822 2.57460 -0.000437 -0.007516 0.009816
2.00258 7.70348 1.66802 0.000982 -0.010275 0.033020
5.72800 0.84158 2.53904 0.001586 -0.012909 -0.013180
6.67070 2.59686 1.68494 0.001282 -0.005996 0.022117
5.73064 5.71084 2.54542 0.005936 -0.006241 0.007067
6.72419 7.44694 1.66909 0.007705 -0.013597 0.029334
5.95008 2.25419 13.18496 0.026033 0.039394 -0.020378
0.77435 0.15301 14.50223 0.006748 -0.000817 -0.006484
7.53822 8.40194 16.34594 0.015451 0.066051 0.038291
1.44193 2.66638 15.79085 0.048473 -0.038327 0.011590
1.09350 5.99867 15.42469 -0.055468 -0.007737 0.045496
7.80882 5.15123 17.91460 0.228615 0.038019 -0.010630
5.17116 5.66999 18.81644 -0.080743 -0.059721 -0.124779
3.61202 6.36115 16.53995 0.015567 -0.016391 -0.141832
-----------------------------------------------------------------------------------
total drift: 0.009428 -0.005483 0.039521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4086553369 eV
energy without entropy= -846.5515338328 energy(sigma->0) = -846.45628150
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.983 0.500 2.113
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.608 0.933 0.478 2.019
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.997 0.511 2.140
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.516 2.119
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.037
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
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 0.456 2.005
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.422 1.899
29 0.623 0.957 0.475 2.055
30 0.622 0.966 0.488 2.077
31 0.611 0.925 0.455 1.992
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.238 2.968 0.006 4.211
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.008 0.006 4.252
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.958 0.006 4.200
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 2.982 0.007 4.230
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 3.000 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.258
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.950 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.240 2.988 0.010 4.238
95 1.227 2.998 0.004 4.229
96 1.246 2.978 0.011 4.235
97 1.244 2.952 0.011 4.208
98 1.246 2.958 0.011 4.215
99 1.243 2.964 0.011 4.218
100 1.245 2.952 0.011 4.208
101 1.249 2.941 0.011 4.201
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 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.13 239.28 16.09 363.50
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1106.544
User time (sec): 887.340
System time (sec): 219.204
Elapsed time (sec): 1106.973
Maximum memory used (kb): 950924.
Average memory used (kb): N/A
Minor page faults: 317099
Major page faults: 0
Voluntary context switches: 25187