./iterations/neb0_image07_iter70_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 22:18:05
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 0.090 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
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 0.341 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.614- 39 1.61 99 1.63 51 1.63 94 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 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 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 0.810 0.125 0.618- 66 1.65 47 1.65 76 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 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.596 0.505 0.719- 95 1.64 92 1.66 100 1.67 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.65
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 0.352 0.440 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
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 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.372 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 0.945 0.592- 3 1.63 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.868 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.542 0.679- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.202 0.557- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.430 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.108 0.654- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.152 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 0.587- 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 0.878 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 0.589 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.607 0.673- 117 0.97 10 1.63
95 0.551 0.350 0.698- 30 1.61 31 1.64
96 0.540 0.278 0.585- 110 0.98 30 1.66
97 0.838 0.786 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 0.98 10 1.63
100 0.722 0.466 0.764- 115 0.97 31 1.67
101 0.490 0.581 0.766- 116 0.97 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.231 0.563- 96 0.98
111 0.080 0.016 0.619- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.98
115 0.800 0.528 0.765- 100 0.97
116 0.529 0.583 0.803- 101 0.97
117 0.371 0.654 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
0.302324250 0.089500340 0.608970060
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341444650 0.347343120 0.536675010
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316540230 0.594995890 0.613546040
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340792340 0.841875820 0.538722910
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809613140 0.124822210 0.618003740
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833841370 0.354009590 0.536235140
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812853030 0.660482160 0.654435990
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835815600 0.856704000 0.545605340
0.962977310 0.389073600 0.651051560
0.538319710 0.226610880 0.652782120
0.595813070 0.504616100 0.719252960
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303023700 0.186594060 0.551957640
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.351677010 0.439682110 0.594546970
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193585010 0.406068250 0.513893260
0.262802610 0.072679470 0.356440280
0.149968210 0.072768240 0.637151240
0.009476160 0.147120430 0.336272340
0.897009060 0.231973150 0.658381550
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371569090 0.688201450 0.560375710
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373868930 0.944639400 0.591694500
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181823200 0.868164400 0.519946530
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924348180 0.541856010 0.678749650
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780512220 0.201795180 0.556644680
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917732150 0.429971430 0.586146300
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702102260 0.437594060 0.514478190
0.754273190 0.099930330 0.359976310
0.664482050 0.108384520 0.653616380
0.503729170 0.188385610 0.338070050
0.390325180 0.152328910 0.662757150
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825261230 0.719352710 0.587467660
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878489850 0.979168360 0.595153110
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688183060 0.907664250 0.519278980
0.771688900 0.624455430 0.359925960
0.663441820 0.588737690 0.664386420
0.515654500 0.683876040 0.334365410
0.404776490 0.606519140 0.672659690
0.550784520 0.350476440 0.697961100
0.540003030 0.277984710 0.585256350
0.837791780 0.786404330 0.699906610
0.119985650 0.369655580 0.672745710
0.161033210 0.649976950 0.624952950
0.722086670 0.466254390 0.764443250
0.489655050 0.581332060 0.765590490
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
0.610910320 0.230725720 0.562679820
0.080023220 0.015809150 0.618992360
0.772396910 0.861612680 0.697251480
0.147530190 0.272972240 0.673973000
0.112282130 0.615513850 0.658405750
0.799904810 0.527934000 0.765383330
0.529284800 0.582516670 0.803369470
0.371352580 0.653527860 0.706355140
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
0.30232425 0.08950034 0.60897006
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34144465 0.34734312 0.53667501
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31654023 0.59499589 0.61354604
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34079234 0.84187582 0.53872291
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80961314 0.12482221 0.61800374
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83384137 0.35400959 0.53623514
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81285303 0.66048216 0.65443599
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83581560 0.85670400 0.54560534
0.96297731 0.38907360 0.65105156
0.53831971 0.22661088 0.65278212
0.59581307 0.50461610 0.71925296
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30302370 0.18659406 0.55195764
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35167701 0.43968211 0.59454697
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19358501 0.40606825 0.51389326
0.26280261 0.07267947 0.35644028
0.14996821 0.07276824 0.63715124
0.00947616 0.14712043 0.33627234
0.89700906 0.23197315 0.65838155
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37156909 0.68820145 0.56037571
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37386893 0.94463940 0.59169450
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18182320 0.86816440 0.51994653
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92434818 0.54185601 0.67874965
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78051222 0.20179518 0.55664468
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91773215 0.42997143 0.58614630
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70210226 0.43759406 0.51447819
0.75427319 0.09993033 0.35997631
0.66448205 0.10838452 0.65361638
0.50372917 0.18838561 0.33807005
0.39032518 0.15232891 0.66275715
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82526123 0.71935271 0.58746766
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87848985 0.97916836 0.59515311
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68818306 0.90766425 0.51927898
0.77168890 0.62445543 0.35992596
0.66344182 0.58873769 0.66438642
0.51565450 0.68387604 0.33436541
0.40477649 0.60651914 0.67265969
0.55078452 0.35047644 0.69796110
0.54000303 0.27798471 0.58525635
0.83779178 0.78640433 0.69990661
0.11998565 0.36965558 0.67274571
0.16103321 0.64997695 0.62495295
0.72208667 0.46625439 0.76444325
0.48965505 0.58133206 0.76559049
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
0.61091032 0.23072572 0.56267982
0.08002322 0.01580915 0.61899236
0.77239691 0.86161268 0.69725148
0.14753019 0.27297224 0.67397300
0.11228213 0.61551385 0.65840575
0.79990481 0.52793400 0.76538333
0.52928480 0.58251667 0.80336947
0.37135258 0.65352786 0.70635514
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94594424 0.87211995 14.26675570
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32714593 3.38462251 12.57305040
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08446929 5.79783035 14.37396029
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32078961 8.20350739 12.62102794
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88912951 1.21630756 14.47839386
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12521714 3.44958273 12.56274526
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92070004 6.43594952 15.33191695
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14445467 8.34799792 12.78226731
9.38355906 3.79125766 15.25262761
5.24555952 2.20816893 15.29317062
5.80579321 4.91714076 16.85042819
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95275990 1.81823223 12.93108696
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.42685332 4.28440318 13.92885616
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88635428 3.95685897 12.03932685
2.56083273 0.70821201 8.35056882
1.46133823 0.70907702 14.92697536
0.09233874 1.43358855 7.87808077
8.74074332 2.26042061 15.42435227
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.62068812 6.70605515 13.12830281
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64309849 9.20486860 13.86202940
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77174344 8.45967173 12.18114092
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00714446 5.28001836 15.90152960
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60556084 1.96635681 13.04089344
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94267574 4.18977920 13.73204795
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84150909 4.26405655 12.05303040
7.34987933 0.97375311 8.43340980
6.47492573 1.05613345 15.31271539
4.90849823 1.83568967 7.92019695
3.80345346 1.48434164 15.52686243
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04160951 7.00960300 13.76300435
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56028622 9.54132983 13.94305661
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70587596 8.84457090 12.16550177
7.51958358 6.08489354 8.43223021
6.46478940 5.73684845 15.56503244
5.02470246 6.66390697 7.83340583
3.94427165 5.91011659 15.75885597
5.36702061 3.41515458 16.35160930
5.26196233 2.70877197 13.71119849
8.16371120 7.66297544 16.39718809
1.16917857 3.60204226 15.76087122
1.56915913 6.33358339 14.64119773
7.03624358 4.54333198 17.90913184
4.77135550 5.66468562 17.93600901
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
5.95290565 2.24826525 13.18228277
0.77977186 0.15404942 14.50155493
7.52648266 8.39582967 16.33498455
1.43758138 2.65992886 15.78962377
1.09411301 5.99776392 15.42491922
7.79452844 5.14435783 17.93115573
5.15752046 5.67622884 18.82108286
3.61857837 6.36818460 16.54826219
--------------------------------------------------------------------------------------------------------
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) : 0.4238154E+04 (-0.2386396E+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 = 46037.78151551
-Hartree energ DENC = -76143.37870373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09823887
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01787314
eigenvalues EBANDS = -1929.38953249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.15356142 eV
energy without entropy = 4238.17143456 energy(sigma->0) = 4238.15951913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667191E+04 (-0.4569169E+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 = 46037.78151551
-Hartree energ DENC = -76143.37870373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09823887
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01490262
eigenvalues EBANDS = -6596.61301290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.03714324 eV
energy without entropy = -429.05204585 energy(sigma->0) = -429.04211078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137915E+03 (-0.5116016E+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 = 46037.78151551
-Hartree energ DENC = -76143.37870373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09823887
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15928282
eigenvalues EBANDS = -7110.54888987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.82864000 eV
energy without entropy = -942.98792282 energy(sigma->0) = -942.88173428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222376E+02 (-0.1217850E+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 = 46037.78151551
-Hartree energ DENC = -76143.37870373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09823887
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16713518
eigenvalues EBANDS = -7122.78050298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05240075 eV
energy without entropy = -955.21953593 energy(sigma->0) = -955.10811248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4007966E+00 (-0.4002516E+00)
number of electron 560.0000187 magnetization
augmentation part 51.8944107 magnetization
Broyden mixing:
rms(total) = 0.81245E+01 rms(broyden)= 0.81189E+01
rms(prec ) = 0.84373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -76143.37870373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09823887
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16597920
eigenvalues EBANDS = -7123.18014364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.45319740 eV
energy without entropy = -955.61917659 energy(sigma->0) = -955.50852380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079082E+03 (-0.4710321E+02)
number of electron 560.0000161 magnetization
augmentation part 42.2585059 magnetization
Broyden mixing:
rms(total) = 0.37631E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77472.01100350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.93125655
PAW double counting = 45879.81442641 -45483.18457449
entropy T*S EENTRO = 0.07687899
eigenvalues EBANDS = -5746.67062750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54495704 eV
energy without entropy = -847.62183603 energy(sigma->0) = -847.57058337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.7073396E+00 (-0.1497847E+01)
number of electron 560.0000161 magnetization
augmentation part 41.5745014 magnetization
Broyden mixing:
rms(total) = 0.14869E+01 rms(broyden)= 0.14866E+01
rms(prec ) = 0.15168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2535 1.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77688.48733148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08530140
PAW double counting = 65418.89021615 -65021.94457729
entropy T*S EENTRO = 0.11071130
eigenvalues EBANDS = -5540.99062403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83761745 eV
energy without entropy = -846.94832875 energy(sigma->0) = -846.87452122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2541965E+00 (-0.2964185E+00)
number of electron 560.0000162 magnetization
augmentation part 41.7900441 magnetization
Broyden mixing:
rms(total) = 0.60679E+00 rms(broyden)= 0.60668E+00
rms(prec ) = 0.62600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
1.0678 1.0678 2.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77799.89972075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.19417460
PAW double counting = 75964.49332672 -75567.57186251
entropy T*S EENTRO = 0.01163395
eigenvalues EBANDS = -5433.30965947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58342095 eV
energy without entropy = -846.59505490 energy(sigma->0) = -846.58729893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.1239162E+00 (-0.7858929E-01)
number of electron 560.0000162 magnetization
augmentation part 41.7184865 magnetization
Broyden mixing:
rms(total) = 0.14851E+00 rms(broyden)= 0.14837E+00
rms(prec ) = 0.16409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
2.4870 1.1770 1.1285 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77906.68561691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.96971869
PAW double counting = 82310.13966649 -81913.73753435
entropy T*S EENTRO = 0.03847704
eigenvalues EBANDS = -5330.68290217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45950471 eV
energy without entropy = -846.49798176 energy(sigma->0) = -846.47233039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.3296511E-02 (-0.2231258E-01)
number of electron 560.0000158 magnetization
augmentation part 41.6788093 magnetization
Broyden mixing:
rms(total) = 0.17143E+00 rms(broyden)= 0.17069E+00
rms(prec ) = 0.19206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.5057 1.2253 1.0933 0.8084 0.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77953.24175611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36703955
PAW double counting = 83161.83541734 -82765.47937381
entropy T*S EENTRO = 0.09679124
eigenvalues EBANDS = -5285.53960593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46280122 eV
energy without entropy = -846.55959246 energy(sigma->0) = -846.49506497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4822557E-01 (-0.3646449E-02)
number of electron 560.0000160 magnetization
augmentation part 41.6782891 magnetization
Broyden mixing:
rms(total) = 0.10194E+00 rms(broyden)= 0.10127E+00
rms(prec ) = 0.12177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
2.5126 1.3832 1.0507 0.7890 0.7890 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77954.24685705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43885818
PAW double counting = 83099.07541206 -82702.69994674
entropy T*S EENTRO = 0.11924073
eigenvalues EBANDS = -5284.59996934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41457565 eV
energy without entropy = -846.53381638 energy(sigma->0) = -846.45432256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.3137230E-02 (-0.1047571E-01)
number of electron 560.0000162 magnetization
augmentation part 41.6812253 magnetization
Broyden mixing:
rms(total) = 0.12654E+00 rms(broyden)= 0.12591E+00
rms(prec ) = 0.14290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
2.5558 1.3477 1.0780 0.9144 0.9144 0.3608 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77962.12064919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51329545
PAW double counting = 82932.86250586 -82536.45093179
entropy T*S EENTRO = 0.13237027
eigenvalues EBANDS = -5276.84671553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41143842 eV
energy without entropy = -846.54380870 energy(sigma->0) = -846.45556185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.1010559E-01 (-0.1015291E-01)
number of electron 560.0000159 magnetization
augmentation part 41.6814676 magnetization
Broyden mixing:
rms(total) = 0.80484E-01 rms(broyden)= 0.79682E-01
rms(prec ) = 0.10002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
2.5617 1.6704 1.0308 1.0308 1.0451 0.7503 0.3934 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77972.09372858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62937848
PAW double counting = 82864.04338496 -82467.60348974
entropy T*S EENTRO = 0.13271663
eigenvalues EBANDS = -5267.00828107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40133283 eV
energy without entropy = -846.53404946 energy(sigma->0) = -846.44557171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1158869E-01 (-0.3158280E-02)
number of electron 560.0000160 magnetization
augmentation part 41.6821106 magnetization
Broyden mixing:
rms(total) = 0.43543E-01 rms(broyden)= 0.43016E-01
rms(prec ) = 0.52178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0794
2.5884 1.8322 1.0638 1.0638 1.0463 0.7694 0.7694 0.3994 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77988.22542861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75542206
PAW double counting = 82594.22303811 -82197.72753391
entropy T*S EENTRO = 0.14237088
eigenvalues EBANDS = -5251.05629918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38974415 eV
energy without entropy = -846.53211503 energy(sigma->0) = -846.43720111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.9155953E-03 (-0.2546284E-02)
number of electron 560.0000161 magnetization
augmentation part 41.6779731 magnetization
Broyden mixing:
rms(total) = 0.35834E-01 rms(broyden)= 0.35617E-01
rms(prec ) = 0.45358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.5518 2.5518 1.0605 1.0605 0.9414 0.9414 0.7341 0.4663 0.4663 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -77997.27684657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82693818
PAW double counting = 82492.06041100 -82095.53718253
entropy T*S EENTRO = 0.14119329
eigenvalues EBANDS = -5242.10202842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38882855 eV
energy without entropy = -846.53002184 energy(sigma->0) = -846.43589298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.5949519E-03 (-0.1341489E-02)
number of electron 560.0000161 magnetization
augmentation part 41.6788262 magnetization
Broyden mixing:
rms(total) = 0.54073E-01 rms(broyden)= 0.53898E-01
rms(prec ) = 0.66239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0448
2.5879 2.3790 1.0327 1.0327 1.0373 1.0373 0.6939 0.6939 0.4381 0.3785
0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78009.38937536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87919951
PAW double counting = 82333.35183123 -81936.78754238
entropy T*S EENTRO = 0.14689600
eigenvalues EBANDS = -5230.08911900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38942350 eV
energy without entropy = -846.53631950 energy(sigma->0) = -846.43838884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.2551281E-02 (-0.4116315E-03)
number of electron 560.0000160 magnetization
augmentation part 41.6797585 magnetization
Broyden mixing:
rms(total) = 0.30949E-01 rms(broyden)= 0.30863E-01
rms(prec ) = 0.37759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.6589 2.4392 1.2645 1.2645 1.0612 1.0612 0.6926 0.6926 0.5152 0.5152
0.3925 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78011.93806834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88069014
PAW double counting = 82365.61513408 -81969.04961306
entropy T*S EENTRO = 0.14536547
eigenvalues EBANDS = -5227.53906701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38687222 eV
energy without entropy = -846.53223769 energy(sigma->0) = -846.43532738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1376435E-02 (-0.3237067E-03)
number of electron 560.0000160 magnetization
augmentation part 41.6803926 magnetization
Broyden mixing:
rms(total) = 0.16871E-01 rms(broyden)= 0.16798E-01
rms(prec ) = 0.22039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.8433 2.5392 1.2348 1.2348 1.1190 1.1190 0.8605 0.8605 0.5617 0.5617
0.4728 0.3672 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78020.46780595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91563542
PAW double counting = 82362.50076553 -81965.92111258
entropy T*S EENTRO = 0.14466554
eigenvalues EBANDS = -5219.05908311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38824866 eV
energy without entropy = -846.53291419 energy(sigma->0) = -846.43647050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1872127E-02 (-0.1343229E-03)
number of electron 560.0000160 magnetization
augmentation part 41.6799446 magnetization
Broyden mixing:
rms(total) = 0.85760E-02 rms(broyden)= 0.85040E-02
rms(prec ) = 0.12303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
3.1397 2.5828 1.3395 1.3395 1.1964 1.1964 0.9085 0.9085 0.6479 0.6104
0.6104 0.4838 0.3765 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78027.56482260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94718846
PAW double counting = 82353.61604455 -81957.03000150
entropy T*S EENTRO = 0.14639597
eigenvalues EBANDS = -5212.00361217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39012079 eV
energy without entropy = -846.53651676 energy(sigma->0) = -846.43891945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3329765E-02 (-0.1397168E-03)
number of electron 560.0000160 magnetization
augmentation part 41.6793184 magnetization
Broyden mixing:
rms(total) = 0.63431E-02 rms(broyden)= 0.63068E-02
rms(prec ) = 0.87814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
3.7185 2.6052 2.0434 1.1516 1.1516 0.9577 0.9577 1.0844 0.9307 0.6488
0.6488 0.5167 0.5167 0.3732 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78034.90281063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97097472
PAW double counting = 82365.64183654 -81969.05551605
entropy T*S EENTRO = 0.14763251
eigenvalues EBANDS = -5204.69425415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39345055 eV
energy without entropy = -846.54108306 energy(sigma->0) = -846.44266139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2663774E-02 (-0.7509734E-04)
number of electron 560.0000160 magnetization
augmentation part 41.6792197 magnetization
Broyden mixing:
rms(total) = 0.74078E-02 rms(broyden)= 0.73689E-02
rms(prec ) = 0.92059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
4.4311 2.6422 2.1726 1.2042 1.2042 0.9370 0.9370 1.0576 0.8868 0.7317
0.6602 0.6602 0.1817 0.5549 0.5122 0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78039.87156115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98036385
PAW double counting = 82387.62129325 -81991.03646253
entropy T*S EENTRO = 0.14758005
eigenvalues EBANDS = -5199.73601429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39611433 eV
energy without entropy = -846.54369438 energy(sigma->0) = -846.44530768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1539254E-02 (-0.2872957E-04)
number of electron 560.0000160 magnetization
augmentation part 41.6788860 magnetization
Broyden mixing:
rms(total) = 0.40772E-02 rms(broyden)= 0.40697E-02
rms(prec ) = 0.48785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
4.9451 2.6817 2.3121 1.2959 1.2959 1.0623 1.0623 0.9024 0.9024 0.8336
0.8336 0.6336 0.6336 0.1817 0.5119 0.5119 0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78042.83238699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98859215
PAW double counting = 82394.00299326 -81997.42044606
entropy T*S EENTRO = 0.14807162
eigenvalues EBANDS = -5196.78316406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39765358 eV
energy without entropy = -846.54572521 energy(sigma->0) = -846.44701079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1067897E-02 (-0.1102743E-04)
number of electron 560.0000160 magnetization
augmentation part 41.6786355 magnetization
Broyden mixing:
rms(total) = 0.30096E-02 rms(broyden)= 0.30021E-02
rms(prec ) = 0.38031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
5.8261 2.7367 2.3223 1.8692 0.9581 0.9581 1.1235 1.1235 1.0697 1.0697
0.7358 0.7358 0.6100 0.6100 0.1817 0.4921 0.4921 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78044.34836166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98984926
PAW double counting = 82399.73169188 -82003.15175242
entropy T*S EENTRO = 0.14826286
eigenvalues EBANDS = -5195.26709790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39872148 eV
energy without entropy = -846.54698434 energy(sigma->0) = -846.44814243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.7023602E-03 (-0.9077525E-05)
number of electron 560.0000160 magnetization
augmentation part 41.6784855 magnetization
Broyden mixing:
rms(total) = 0.16045E-02 rms(broyden)= 0.15825E-02
rms(prec ) = 0.19243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
6.4643 2.8006 2.5728 1.5416 1.5416 1.1253 1.1253 0.9796 0.9796 0.8760
0.8760 0.1817 0.6740 0.6740 0.6455 0.6455 0.3731 0.4924 0.4924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78045.46018321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99112056
PAW double counting = 82400.40111443 -82003.82241497
entropy T*S EENTRO = 0.14848213
eigenvalues EBANDS = -5194.15622927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39942384 eV
energy without entropy = -846.54790597 energy(sigma->0) = -846.44891788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2259280E-03 (-0.2868776E-05)
number of electron 560.0000160 magnetization
augmentation part 41.6785573 magnetization
Broyden mixing:
rms(total) = 0.16354E-02 rms(broyden)= 0.16295E-02
rms(prec ) = 0.19728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
6.8074 2.9809 2.5295 1.8174 1.8174 1.1218 1.1218 1.1051 1.1051 0.9022
0.9022 0.7913 0.7913 0.1817 0.6387 0.6387 0.3731 0.5773 0.4938 0.4938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78045.69823771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99049093
PAW double counting = 82403.69868792 -82007.12007916
entropy T*S EENTRO = 0.14829162
eigenvalues EBANDS = -5193.91748987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39964977 eV
energy without entropy = -846.54794139 energy(sigma->0) = -846.44908031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2057352E-03 (-0.1820276E-05)
number of electron 560.0000160 magnetization
augmentation part 41.6786697 magnetization
Broyden mixing:
rms(total) = 0.84648E-03 rms(broyden)= 0.84441E-03
rms(prec ) = 0.10079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
7.5313 3.2790 2.5470 2.4554 1.4383 1.4383 1.0992 1.0992 1.0016 1.0016
0.8937 0.8937 0.8084 0.8084 0.1817 0.6484 0.6484 0.6217 0.3731 0.4926
0.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78045.85677624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98953705
PAW double counting = 82402.10237034 -82005.52338545
entropy T*S EENTRO = 0.14826131
eigenvalues EBANDS = -5193.75854902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39985550 eV
energy without entropy = -846.54811681 energy(sigma->0) = -846.44927594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1025773E-03 (-0.1164438E-05)
number of electron 560.0000160 magnetization
augmentation part 41.6786603 magnetization
Broyden mixing:
rms(total) = 0.78335E-03 rms(broyden)= 0.77315E-03
rms(prec ) = 0.94000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
7.6572 3.5940 2.6256 2.2061 1.6062 1.6062 1.0977 1.0977 0.9084 0.9084
1.0661 1.0661 0.1817 0.8018 0.8018 0.7802 0.6446 0.6446 0.6409 0.3731
0.4930 0.4930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78045.90103857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98940463
PAW double counting = 82400.28031000 -82003.70101711
entropy T*S EENTRO = 0.14825082
eigenvalues EBANDS = -5193.71455435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39995808 eV
energy without entropy = -846.54820890 energy(sigma->0) = -846.44937502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2774905E-04 (-0.6229259E-06)
number of electron 560.0000160 magnetization
augmentation part 41.6786645 magnetization
Broyden mixing:
rms(total) = 0.41560E-03 rms(broyden)= 0.41441E-03
rms(prec ) = 0.46762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
7.6097 3.6732 2.5991 2.1192 2.1192 1.3564 1.1833 1.1833 0.9353 0.9353
0.9742 0.9742 0.9606 0.7708 0.7708 0.1817 0.6596 0.6596 0.6570 0.6570
0.3731 0.4927 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78045.86996600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98929423
PAW double counting = 82401.01178356 -82004.43242027
entropy T*S EENTRO = 0.14817678
eigenvalues EBANDS = -5193.74554063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39998583 eV
energy without entropy = -846.54816261 energy(sigma->0) = -846.44937809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1040784E-04 (-0.2375155E-06)
number of electron 560.0000160 magnetization
augmentation part 41.6786633 magnetization
Broyden mixing:
rms(total) = 0.33304E-03 rms(broyden)= 0.33170E-03
rms(prec ) = 0.36705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
7.6329 3.6022 2.6204 1.9512 1.9512 1.7103 1.1921 1.1921 0.9183 0.9183
0.8800 0.8800 1.0105 1.0105 0.9780 0.1817 0.7715 0.7715 0.6484 0.6484
0.6481 0.3731 0.4928 0.4928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78045.86054749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98936657
PAW double counting = 82400.97693216 -82004.39750557
entropy T*S EENTRO = 0.14814960
eigenvalues EBANDS = -5193.75507801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39999624 eV
energy without entropy = -846.54814584 energy(sigma->0) = -846.44937944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4152600E-05 (-0.6036418E-07)
number of electron 560.0000160 magnetization
augmentation part 41.6786633 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.78151551
-Hartree energ DENC = -78045.87196848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98950090
PAW double counting = 82400.56608553 -82003.98661349
entropy T*S EENTRO = 0.14815048
eigenvalues EBANDS = -5193.74384183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40000039 eV
energy without entropy = -846.54815087 energy(sigma->0) = -846.44938388
--------------------------------------------------------------------------------------------------------
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 -90.0979 2 -90.1098 3 -90.1418 4 -89.9231 5 -89.9308
6 -90.1058 7 -90.2399 8 -90.0439 9 -90.0575 10 -89.7106
11 -89.9225 12 -90.2231 13 -90.1025 14 -90.0463 15 -90.2080
16 -90.0767 17 -90.9731 18 -89.9263 19 -90.1547 20 -90.0792
21 -90.2382 22 -89.9896 23 -89.9985 24 -90.5210 25 -89.9276
26 -90.3025 27 -90.0906 28 -91.0939 29 -90.6250 30 -90.4836
31 -90.2942 32 -75.4779 33 -76.0883 34 -75.9856 35 -76.0607
36 -76.4696 37 -75.9504 38 -75.9759 39 -75.5875 40 -75.9900
41 -76.0710 42 -76.0107 43 -75.7071 44 -75.9771 45 -76.2179
46 -75.9601 47 -76.5576 48 -75.4598 49 -75.9202 50 -75.9346
51 -75.9063 52 -76.4561 53 -76.0718 54 -75.9954 55 -76.1125
56 -75.9961 57 -76.0866 58 -76.0059 59 -76.1601 60 -75.9363
61 -75.9163 62 -76.3641 63 -75.4671 64 -76.2464 65 -75.9531
66 -76.6894 67 -76.5016 68 -76.1797 69 -75.9545 70 -76.3748
71 -76.0129 72 -76.1835 73 -76.0050 74 -76.2884 75 -76.0107
76 -76.4903 77 -76.0564 78 -76.1812 79 -75.4638 80 -75.8390
81 -75.9325 82 -76.2968 83 -76.5071 84 -75.9590 85 -75.9863
86 -76.7186 87 -76.0224 88 -76.3251 89 -76.0178 90 -76.2136
91 -75.9392 92 -75.9727 93 -75.9438 94 -76.0876 95 -76.2583
96 -76.2767 97 -76.1804 98 -76.1967 99 -75.7501 100 -75.7410
101 -76.0743 102 -38.9564 103 -40.6986 104 -38.9696 105 -40.6784
106 -38.9389 107 -40.7240 108 -38.9563 109 -40.7319 110 -40.2186
111 -40.2229 112 -40.4565 113 -40.0704 114 -39.8861 115 -40.0913
116 -40.3427 117 -40.1658
E-fermi : -2.3088 XC(G=0): -6.1310 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1848 2.00000
2 -21.6805 2.00000
3 -21.6284 2.00000
4 -21.5188 2.00000
5 -21.4958 2.00000
6 -21.3867 2.00000
7 -21.3678 2.00000
8 -21.3479 2.00000
9 -21.3156 2.00000
10 -21.2807 2.00000
11 -21.2663 2.00000
12 -21.2518 2.00000
13 -21.2079 2.00000
14 -21.1094 2.00000
15 -21.0850 2.00000
16 -20.9674 2.00000
17 -20.9277 2.00000
18 -20.9010 2.00000
19 -20.8571 2.00000
20 -20.8060 2.00000
21 -20.7708 2.00000
22 -20.7644 2.00000
23 -20.7503 2.00000
24 -20.6943 2.00000
25 -20.6051 2.00000
26 -20.5096 2.00000
27 -20.4523 2.00000
28 -20.4187 2.00000
29 -20.3481 2.00000
30 -20.3242 2.00000
31 -20.3109 2.00000
32 -20.2762 2.00000
33 -20.2716 2.00000
34 -20.1990 2.00000
35 -20.1687 2.00000
36 -20.1188 2.00000
37 -20.0964 2.00000
38 -20.0816 2.00000
39 -20.0641 2.00000
40 -20.0549 2.00000
41 -20.0082 2.00000
42 -19.9358 2.00000
43 -19.9075 2.00000
44 -19.8989 2.00000
45 -19.8695 2.00000
46 -19.8420 2.00000
47 -19.8281 2.00000
48 -19.7869 2.00000
49 -19.7657 2.00000
50 -19.7343 2.00000
51 -19.7264 2.00000
52 -19.7091 2.00000
53 -19.6988 2.00000
54 -19.6886 2.00000
55 -19.6715 2.00000
56 -19.6665 2.00000
57 -19.6609 2.00000
58 -19.6425 2.00000
59 -19.6383 2.00000
60 -19.6340 2.00000
61 -19.6311 2.00000
62 -19.6205 2.00000
63 -19.6165 2.00000
64 -19.5970 2.00000
65 -19.5834 2.00000
66 -19.5707 2.00000
67 -19.5620 2.00000
68 -19.5488 2.00000
69 -19.5470 2.00000
70 -19.3951 2.00000
71 -11.5235 2.00000
72 -11.1042 2.00000
73 -11.0065 2.00000
74 -10.7787 2.00000
75 -10.7619 2.00000
76 -10.7078 2.00000
77 -10.7015 2.00000
78 -10.6680 2.00000
79 -10.6233 2.00000
80 -10.5567 2.00000
81 -10.3360 2.00000
82 -9.9675 2.00000
83 -9.9527 2.00000
84 -9.9194 2.00000
85 -9.7737 2.00000
86 -9.7562 2.00000
87 -9.7364 2.00000
88 -9.7254 2.00000
89 -9.6768 2.00000
90 -9.6024 2.00000
91 -9.5582 2.00000
92 -9.2936 2.00000
93 -9.0142 2.00000
94 -8.8999 2.00000
95 -8.8670 2.00000
96 -8.7959 2.00000
97 -8.7531 2.00000
98 -8.7402 2.00000
99 -8.7002 2.00000
100 -8.6193 2.00000
101 -8.5564 2.00000
102 -8.5104 2.00000
103 -8.4464 2.00000
104 -8.3182 2.00000
105 -8.2893 2.00000
106 -8.2475 2.00000
107 -8.1699 2.00000
108 -8.1290 2.00000
109 -8.0229 2.00000
110 -8.0162 2.00000
111 -7.9989 2.00000
112 -7.9885 2.00000
113 -7.8994 2.00000
114 -7.8809 2.00000
115 -7.8713 2.00000
116 -7.8187 2.00000
117 -7.8149 2.00000
118 -7.8003 2.00000
119 -7.7436 2.00000
120 -7.7110 2.00000
121 -7.6855 2.00000
122 -7.6516 2.00000
123 -7.6339 2.00000
124 -7.6022 2.00000
125 -7.5747 2.00000
126 -7.5328 2.00000
127 -7.5117 2.00000
128 -7.4806 2.00000
129 -7.4691 2.00000
130 -7.4504 2.00000
131 -7.4018 2.00000
132 -7.3877 2.00000
133 -7.3394 2.00000
134 -7.3323 2.00000
135 -7.3235 2.00000
136 -7.2290 2.00000
137 -7.1894 2.00000
138 -7.1741 2.00000
139 -6.9878 2.00000
140 -6.9190 2.00000
141 -6.7347 2.00000
142 -6.3438 2.00000
143 -6.0437 2.00000
144 -5.8463 2.00000
145 -5.7395 2.00000
146 -5.6937 2.00000
147 -5.6616 2.00000
148 -5.5772 2.00000
149 -5.5035 2.00000
150 -5.4661 2.00000
151 -5.4257 2.00000
152 -5.4007 2.00000
153 -5.3753 2.00000
154 -5.3439 2.00000
155 -5.3274 2.00000
156 -5.2838 2.00000
157 -5.2733 2.00000
158 -5.2622 2.00000
159 -5.2435 2.00000
160 -5.2300 2.00000
161 -5.1992 2.00000
162 -5.1761 2.00000
163 -5.1397 2.00000
164 -5.1210 2.00000
165 -5.1046 2.00000
166 -5.0962 2.00000
167 -5.0790 2.00000
168 -5.0015 2.00000
169 -4.9883 2.00000
170 -4.9536 2.00000
171 -4.9171 2.00000
172 -4.8975 2.00000
173 -4.8818 2.00000
174 -4.8367 2.00000
175 -4.8226 2.00000
176 -4.8105 2.00000
177 -4.7779 2.00000
178 -4.7529 2.00000
179 -4.7048 2.00000
180 -4.6899 2.00000
181 -4.6645 2.00000
182 -4.6447 2.00000
183 -4.6389 2.00000
184 -4.6075 2.00000
185 -4.5832 2.00000
186 -4.5651 2.00000
187 -4.5490 2.00000
188 -4.5376 2.00000
189 -4.5249 2.00000
190 -4.5136 2.00000
191 -4.4828 2.00000
192 -4.4397 2.00000
193 -4.4287 2.00000
194 -4.4086 2.00000
195 -4.3899 2.00000
196 -4.3785 2.00000
197 -4.3436 2.00000
198 -4.3375 2.00000
199 -4.3210 2.00000
200 -4.2638 2.00000
201 -4.2416 2.00000
202 -4.2112 2.00000
203 -4.1849 2.00000
204 -4.1564 2.00000
205 -4.1348 2.00000
206 -4.1231 2.00000
207 -4.1135 2.00000
208 -4.0760 2.00000
209 -4.0644 2.00000
210 -4.0546 2.00000
211 -4.0369 2.00000
212 -4.0128 2.00000
213 -3.9691 2.00000
214 -3.9365 2.00000
215 -3.8967 2.00000
216 -3.8682 2.00000
217 -3.8627 2.00000
218 -3.8066 2.00000
219 -3.7933 2.00000
220 -3.7682 2.00000
221 -3.7629 2.00000
222 -3.7595 2.00000
223 -3.7428 2.00000
224 -3.6863 2.00000
225 -3.6637 2.00000
226 -3.6403 2.00000
227 -3.6164 2.00000
228 -3.6049 2.00000
229 -3.5920 2.00000
230 -3.5743 2.00000
231 -3.5568 2.00000
232 -3.5430 2.00000
233 -3.5262 2.00000
234 -3.5161 2.00000
235 -3.4699 2.00000
236 -3.4326 2.00000
237 -3.4139 2.00000
238 -3.3955 2.00000
239 -3.3844 2.00000
240 -3.3646 2.00000
241 -3.3606 2.00000
242 -3.3184 2.00000
243 -3.2966 2.00000
244 -3.2788 2.00000
245 -3.2521 2.00000
246 -3.2179 2.00000
247 -3.1805 2.00000
248 -3.1694 2.00000
249 -3.1511 2.00000
250 -3.1481 2.00000
251 -3.1174 2.00000
252 -3.1058 2.00000
253 -3.0809 2.00000
254 -3.0651 2.00000
255 -3.0361 2.00000
256 -3.0028 2.00001
257 -2.9907 2.00002
258 -2.9613 2.00004
259 -2.9579 2.00004
260 -2.9338 2.00009
261 -2.9329 2.00009
262 -2.9047 2.00021
263 -2.8806 2.00040
264 -2.8595 2.00069
265 -2.8416 2.00108
266 -2.8270 2.00153
267 -2.7584 2.00662
268 -2.7373 2.00983
269 -2.7051 2.01697
270 -2.6558 2.03408
271 -2.6463 2.03817
272 -2.5977 2.06009
273 -2.5547 2.07091
274 -2.5486 2.07071
275 -2.5052 2.04628
276 -2.4882 2.02169
277 -2.4634 1.96552
278 -2.4569 1.94654
279 -2.4139 1.76751
280 -2.3977 1.67622
281 2.6617 -0.00000
282 3.1133 0.00000
283 3.6640 0.00000
284 4.0485 0.00000
285 4.3710 0.00000
286 4.3952 0.00000
287 4.4736 0.00000
288 4.5759 0.00000
289 4.6412 0.00000
290 4.8521 0.00000
291 4.9548 0.00000
292 5.0483 0.00000
293 5.1058 0.00000
294 5.2958 0.00000
295 5.3014 0.00000
296 5.3888 0.00000
297 5.4134 0.00000
298 5.4447 0.00000
299 5.5384 0.00000
300 5.5502 0.00000
301 5.5880 0.00000
302 5.7008 0.00000
303 5.7813 0.00000
304 5.8434 0.00000
305 5.8536 0.00000
306 5.9528 0.00000
307 6.0318 0.00000
308 6.0975 0.00000
309 6.1668 0.00000
310 6.2227 0.00000
311 6.2461 0.00000
312 6.2796 0.00000
313 6.3559 0.00000
314 6.3769 0.00000
315 6.4176 0.00000
316 6.4565 0.00000
317 6.4813 0.00000
318 6.5027 0.00000
319 6.5595 0.00000
320 6.5664 0.00000
321 6.6114 0.00000
322 6.6160 0.00000
323 6.6539 0.00000
324 6.6883 0.00000
325 6.7015 0.00000
326 6.7530 0.00000
327 6.7963 0.00000
328 6.8004 0.00000
329 6.8673 0.00000
330 6.8964 0.00000
331 6.9305 0.00000
332 6.9360 0.00000
333 6.9503 0.00000
334 7.0045 0.00000
335 7.0359 0.00000
336 7.0513 0.00000
337 7.0908 0.00000
338 7.1057 0.00000
339 7.1703 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1640 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 57487.27473 57433.95370-68883.63557 14.66890 312.28920 -147.83040
Hartree 67589.72873 67207.14023-56750.90827 34.24491 302.05683 -42.11998
E(xc) -2611.15434 -2609.45303 -2610.88738 0.80141 -0.15200 -0.36265
Local ************************117744.31090 -24.48304 -616.33442 147.65927
n-local -803.72951 -795.19632 -779.49283 -8.86977 -0.53862 -4.01778
augment 336.99297 331.33088 328.85774 -0.41345 0.25204 3.10373
Kinetic 10558.19973 10467.05454 10427.00125 -8.38780 3.07046 46.68840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8238464 -25.2585141 -41.1569497 7.5611650 0.6434782 3.1205840
in kB -11.3969930 -18.1922336 -29.6429488 5.4458658 0.4634598 2.2475745
external PRESSURE = -19.7440585 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.607E+02 0.293E+01 -.404E+03 -.725E+02 -.136E+00 0.421E+03 0.118E+02 -.278E+01 -.174E+02 0.476E-03 0.289E-03 0.236E-03
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0.107E+02 0.633E+02 -.127E+03 -.150E+02 -.791E+02 0.113E+03 0.545E+01 0.155E+02 0.123E+02 -.105E-02 -.246E-03 0.447E-03
0.552E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.275E+01 -.197E+02 -.511E+01 -.550E-03 -.221E-03 0.387E-03
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0.168E+02 0.212E+03 -.903E+03 -.231E+02 -.234E+03 0.918E+03 0.627E+01 0.224E+02 -.158E+02 0.746E-05 0.804E-03 0.272E-03
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0.757E+02 0.125E+03 -.991E+03 -.882E+02 -.128E+03 0.102E+04 0.126E+02 0.289E+01 -.288E+02 0.263E-03 0.653E-03 0.721E-03
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0.443E+02 -.580E+02 -.112E+03 -.554E+02 0.703E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.139E-03 0.224E-04 0.581E-05
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.684E-03 0.649E-03 -.396E-03
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0.448E+01 0.491E+02 0.702E+03 -.454E+01 -.641E+02 -.705E+03 0.154E+00 0.151E+02 0.361E+01 0.794E-03 0.879E-03 -.906E-03
0.486E+02 0.627E+02 -.184E+03 -.629E+02 -.762E+02 0.169E+03 0.133E+02 0.138E+02 0.174E+02 -.105E-02 0.369E-03 0.392E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.214E-03 0.250E-03 0.117E-03
0.237E+02 0.160E+02 -.390E+03 -.336E+02 -.985E+01 0.402E+03 0.101E+02 -.619E+01 -.124E+02 -.397E-03 0.105E-03 -.187E-03
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0.583E+02 -.117E+03 -.646E+03 -.762E+02 0.118E+03 0.626E+03 0.179E+02 -.135E+01 0.196E+02 0.765E-04 -.873E-03 0.130E-02
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0.426E+02 -.137E+03 -.819E+03 -.157E+02 0.123E+03 0.814E+03 -.268E+02 0.144E+02 0.473E+01 0.720E-03 -.541E-03 0.139E-02
0.561E+02 0.102E+03 -.911E+03 -.625E+02 -.106E+03 0.924E+03 0.641E+01 0.351E+01 -.134E+02 0.646E-03 0.425E-03 0.165E-02
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0.847E+02 -.154E+03 -.693E+03 -.974E+02 0.178E+03 0.668E+03 0.126E+02 -.241E+02 0.256E+02 0.323E-04 -.297E-03 0.861E-03
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0.159E+03 -.125E+03 -.861E+03 -.193E+03 0.137E+03 0.846E+03 0.334E+02 -.120E+02 0.147E+02 0.559E-03 -.140E-02 0.654E-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 -.138E-03 0.217E-03 0.130E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.127E-03 -.280E-03 -.462E-04
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-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.104E-03 -.667E-04 0.735E-04
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.602E-04 0.169E-03 -.627E-04
-.303E+02 0.428E+02 -.301E+02 0.357E+02 -.463E+02 0.257E+02 -.539E+01 0.354E+01 0.438E+01 0.279E-04 -.129E-04 -.115E-04
0.466E+02 0.543E+02 -.946E+02 -.524E+02 -.590E+02 0.912E+02 0.582E+01 0.465E+01 0.336E+01 0.334E-04 0.121E-03 0.871E-04
0.510E+02 -.744E+02 -.148E+03 -.562E+02 0.808E+02 0.147E+03 0.529E+01 -.632E+01 0.307E+00 0.305E-05 -.104E-03 0.740E-04
-.256E+02 0.755E+02 -.160E+03 0.280E+02 -.832E+02 0.160E+03 -.240E+01 0.776E+01 -.353E+00 -.803E-05 0.827E-04 0.209E-03
0.265E+02 -.356E+01 -.197E+03 -.306E+02 0.913E+00 0.203E+03 0.416E+01 0.267E+01 -.650E+01 -.125E-04 -.109E-03 0.183E-03
-.803E+02 -.498E+02 -.153E+03 0.872E+02 0.549E+02 0.154E+03 -.672E+01 -.505E+01 -.338E+00 -.336E-03 -.387E-03 0.966E-04
-.153E+02 -.171E+02 -.196E+03 0.187E+02 0.172E+02 0.204E+03 -.323E+01 -.192E+00 -.787E+01 0.585E-04 -.242E-03 -.140E-03
0.484E+02 -.681E+02 -.203E+03 -.511E+02 0.721E+02 0.210E+03 0.260E+01 -.389E+01 -.706E+01 0.127E-03 -.199E-03 0.157E-03
-----------------------------------------------------------------------------------------------
-.953E+02 -.788E+02 0.545E+02 0.895E-12 -.185E-12 0.273E-11 0.953E+02 0.788E+02 -.545E+02 -.116E-02 -.333E-02 0.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.036597 0.025996 0.036292
3.59852 1.21201 7.19910 -0.050837 -0.050093 0.034395
2.94594 0.87212 14.26676 -0.010316 -0.151315 0.189480
0.93550 3.87752 3.50982 -0.012202 -0.010123 0.090168
0.86725 3.72603 10.84013 -0.296984 0.313760 -0.758663
3.38170 3.61775 5.35951 0.018202 0.014181 0.086597
3.32715 3.38462 12.57305 0.203424 0.262247 -0.063610
1.21249 6.15458 8.95201 -0.037137 -0.168936 0.114801
3.65594 6.08705 7.18763 0.039637 0.031620 0.123911
3.08447 5.79783 14.37396 0.026535 -0.115115 -0.071108
1.06302 8.73520 3.43736 0.022097 -0.009271 0.094842
0.81718 8.54004 10.86348 0.223098 -0.017442 -0.036437
3.46113 8.49872 5.35635 -0.000299 -0.050842 0.112642
3.32079 8.20351 12.62103 -0.037961 0.003587 -0.110987
6.04509 1.69179 9.06343 0.055906 -0.080527 -0.198805
8.42924 0.96791 7.22369 0.055018 -0.001880 0.013915
7.88913 1.21631 14.47839 -0.152490 -0.015993 -0.109596
5.77098 3.59982 3.48316 0.009993 0.020712 0.078592
5.80366 4.14238 10.80307 -0.187520 0.892488 -0.244155
8.20936 3.39079 5.37960 0.031440 -0.007374 0.103193
8.12522 3.44958 12.56275 -0.086272 -0.010405 -0.058825
6.11699 6.61877 9.02632 -0.070218 -0.060049 0.151904
8.49158 5.89577 7.15046 -0.027320 0.036840 0.106844
7.92070 6.43595 15.33192 0.097685 0.015440 -0.284301
5.84218 8.47711 3.46119 -0.003647 0.009643 0.087399
5.70641 9.01642 10.85556 0.336489 -0.673871 0.461712
8.30775 8.28976 5.30811 0.002164 -0.014774 0.125554
8.14445 8.34800 12.78227 -0.191821 -0.116815 -0.024581
9.38356 3.79126 15.25263 0.029014 0.150612 -0.130873
5.24556 2.20817 15.29317 0.020825 -0.146114 -0.119647
5.80579 4.91714 16.85043 -0.070276 0.001892 -0.115552
0.65333 0.17188 2.42458 -0.011279 -0.011565 -0.034018
0.74994 0.30361 10.27605 -0.119817 0.028471 -0.115531
2.89341 2.36961 6.29161 -0.006037 0.043081 -0.025520
2.95276 1.81823 12.93109 -0.007372 -0.013232 -0.078181
1.46045 2.64167 2.52413 0.008222 0.008174 -0.042465
1.47769 2.71859 9.72552 -0.030337 -0.106622 -0.066916
4.03057 4.79419 6.27937 0.005940 -0.116465 -0.067362
3.42685 4.28440 13.92886 -0.026838 -0.006341 0.019178
4.48867 3.03385 4.31613 0.059867 -0.021690 -0.054873
4.32554 3.67707 11.26406 -0.538713 -0.728867 1.281552
2.12600 4.26732 4.55778 -0.078057 0.019685 -0.058625
1.88635 3.95686 12.03933 0.017084 -0.036834 0.052362
2.56083 0.70821 8.35057 0.034144 -0.000178 -0.027224
1.46134 0.70908 14.92698 0.016751 0.026997 -0.055707
0.09234 1.43359 7.87808 -0.018632 0.028499 -0.045230
8.74074 2.26042 15.42435 -0.010267 0.021833 0.104532
0.45069 5.09392 2.57366 0.005507 -0.002387 -0.019479
0.64666 5.15975 10.10701 -0.244617 0.134076 -0.360631
2.96019 7.25541 6.28748 -0.028101 0.086747 -0.075735
3.62069 6.70606 13.12830 0.035590 -0.072240 0.027351
1.57142 7.45479 2.50207 0.002171 -0.012315 -0.033938
1.35941 7.60751 9.65855 -0.023855 0.098298 0.078674
4.06550 9.69238 6.28906 0.015592 -0.065656 -0.048198
3.64310 9.20487 13.86203 -0.005153 0.052480 0.073140
4.59993 7.91068 4.35144 0.062856 0.008669 -0.051020
4.24174 8.50351 11.33393 0.303177 0.215730 -0.394769
2.23129 9.13437 4.50555 -0.074123 0.022800 -0.060253
1.77174 8.45967 12.18114 0.013160 0.018811 -0.008897
2.65578 5.64968 8.40041 0.014442 0.021226 -0.056034
0.23574 6.28246 7.66394 0.010236 0.049252 -0.060102
9.00714 5.28002 15.90153 -0.135736 0.076299 0.031531
5.39286 9.64919 2.45196 0.026207 -0.017936 -0.029425
5.56414 0.80571 10.34677 0.074971 -0.032239 0.234377
7.92117 1.92295 6.01240 -0.022969 0.067648 -0.032720
7.60556 1.96636 13.04089 0.028022 0.036495 0.058146
6.29447 2.33133 2.54012 -0.008077 -0.005542 -0.032694
6.37552 3.18754 9.61375 0.069922 -0.062625 0.187687
8.52188 4.35878 6.64657 -0.004628 -0.109505 -0.091579
8.94268 4.18978 13.73205 0.013362 -0.002203 0.075954
9.45771 3.23266 4.35854 0.092278 -0.015539 -0.078971
9.17844 3.20512 11.41567 1.082461 -0.331673 -1.700685
6.93539 3.97313 4.56129 -0.067987 0.020583 -0.053228
6.84151 4.26406 12.05303 0.003571 -0.013875 -0.001679
7.34988 0.97375 8.43341 -0.084651 0.026765 0.053072
6.47493 1.05613 15.31272 -0.116515 0.120292 -0.017989
4.90850 1.83569 7.92020 0.032787 0.014259 0.044867
3.80345 1.48434 15.52686 0.097759 0.057463 -0.046699
5.35614 4.78866 2.48025 0.013158 0.010442 -0.047373
5.68422 5.66589 10.26642 -0.200021 0.034923 -0.339120
8.00619 6.80270 5.89388 -0.014452 0.079339 -0.073961
8.04161 7.00960 13.76300 0.029559 0.022808 0.067390
6.33458 7.19421 2.52223 0.012224 0.003564 -0.030481
6.27448 8.11851 9.63065 -0.020107 0.112681 -0.074048
8.62408 9.22829 6.60010 0.007000 -0.074156 -0.063111
8.56029 9.54133 13.94306 0.145182 0.033404 -0.001381
9.55504 8.15649 4.28762 0.093298 -0.005530 -0.074392
9.08290 8.09782 11.38952 -1.008048 0.301343 2.121818
7.03777 8.88650 4.49301 -0.084531 0.050639 -0.077786
6.70588 8.84457 12.16550 0.160487 -0.016536 0.097075
7.51958 6.08489 8.43223 0.018589 -0.018870 -0.047445
6.46479 5.73685 15.56503 0.036234 0.044756 0.109257
5.02470 6.66391 7.83341 -0.043345 0.012371 -0.095632
3.94427 5.91012 15.75886 0.068204 0.008681 -0.029660
5.36702 3.41515 16.35161 -0.012896 -0.063671 -0.053304
5.26196 2.70877 13.71120 -0.001978 -0.077968 0.124335
8.16371 7.66298 16.39719 -0.017852 -0.003755 0.052391
1.16918 3.60204 15.76087 0.020458 -0.062203 0.021157
1.56916 6.33358 14.64120 -0.141646 0.032842 0.018059
7.03624 4.54333 17.90913 0.208264 -0.122826 0.144308
4.77136 5.66469 17.93601 -0.015160 -0.021751 -0.297503
0.96103 1.11568 2.52083 -0.000154 -0.002236 0.005430
1.90207 2.92574 1.70741 0.007084 -0.011999 0.018005
0.89076 5.98822 2.57460 0.000018 -0.007057 0.010519
2.00258 7.70348 1.66802 0.001228 -0.010102 0.033760
5.72800 0.84158 2.53904 0.001630 -0.011951 -0.012263
6.67070 2.59686 1.68494 0.001599 -0.005994 0.022719
5.73064 5.71084 2.54542 0.005895 -0.005528 0.008023
6.72419 7.44694 1.66909 0.008132 -0.013499 0.029953
5.95291 2.24827 13.18228 0.014561 0.045321 -0.007641
0.77977 0.15405 14.50155 -0.022093 -0.015619 -0.012000
7.52648 8.39583 16.33498 0.067875 0.020097 0.044471
1.43758 2.65993 15.78962 0.052554 0.023518 0.012587
1.09411 5.99776 15.42492 -0.024602 0.025787 -0.044734
7.79453 5.14436 17.93116 0.215700 0.052628 -0.018052
5.15752 5.67623 18.82108 0.165584 -0.077403 0.299068
3.61858 6.36818 16.54826 -0.109574 0.116332 0.078413
-----------------------------------------------------------------------------------
total drift: 0.002304 -0.016267 0.031899
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4000003885 eV
energy without entropy= -846.5481508677 energy(sigma->0) = -846.44938388
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.533 2.158
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.995 0.510 2.136
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.155
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.042
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.505 2.089
27 0.617 0.981 0.519 2.116
28 0.597 0.879 0.421 1.898
29 0.623 0.957 0.475 2.054
30 0.622 0.961 0.483 2.065
31 0.610 0.923 0.454 1.987
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.239 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.964 0.006 4.206
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 1.238 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 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.198
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 1.243 2.987 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.949 0.006 4.195
77 1.231 3.006 0.005 4.241
78 1.243 2.970 0.007 4.220
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 2.959 0.004 4.192
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 2.950 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.990 0.010 4.239
95 1.227 3.000 0.004 4.231
96 1.247 2.975 0.011 4.232
97 1.245 2.952 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.243 2.965 0.011 4.219
100 1.246 2.952 0.011 4.208
101 1.248 2.948 0.011 4.207
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 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.156 0.006 0.000 0.163
117 0.151 0.006 0.000 0.157
--------------------------------------------------
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): 1069.012
User time (sec): 853.386
System time (sec): 215.626
Elapsed time (sec): 1069.676
Maximum memory used (kb): 949456.
Average memory used (kb): N/A
Minor page faults: 326501
Major page faults: 0
Voluntary context switches: 25408