iterations/neb0_image07_iter2_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 2025.06.30 19:49:46
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 0.304 0.089 0.609- 55 1.62 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 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.64 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 0.320 0.596 0.615- 39 1.62 99 1.63 51 1.64 94 1.64
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 0.841 0.539- 57 1.61 51 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 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 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 0.816 0.657 0.652- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.216 0.652- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.616 0.487 0.714- 100 1.49 95 1.59 92 1.61
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 0.305 0.188 0.553- 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 0.355 0.440 0.595- 10 1.62 7 1.64
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 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.688 0.561- 14 1.61 10 1.64
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 0.373 0.943 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.931 0.543 0.677- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.429 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 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 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 0.828 0.719 0.586- 28 1.65 24 1.66
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 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.674 0.572 0.660- 31 1.61 24 1.63
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.610 0.676- 10 1.64
95 0.569 0.336 0.698- 31 1.59 30 1.61
96 0.544 0.274 0.586- 110 0.98 30 1.64
97 0.830 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.163 0.649 0.624- 114 0.97 10 1.63
100 0.723 0.461 0.758- 115 0.89 31 1.49
101 0.485 0.607 0.778- 116 0.85
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 0.614 0.231 0.562- 96 0.98
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.112 0.615 0.657- 99 0.97
115 0.801 0.505 0.767- 100 0.89
116 0.528 0.578 0.807- 101 0.85
117 0.361 0.698 0.718-
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
0.303966200 0.089071780 0.609251080
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341706440 0.349018490 0.536877120
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320439870 0.595694330 0.614856290
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341196120 0.840575290 0.538768440
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813011370 0.121616990 0.616581270
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833697220 0.353417600 0.536113660
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.816263510 0.656754700 0.652197800
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836591210 0.856036300 0.545010550
0.964441010 0.387978650 0.650760440
0.544951400 0.216036580 0.652030150
0.615563260 0.487230590 0.713749650
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.305270430 0.187942310 0.552698870
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355089170 0.440065330 0.595291120
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193455640 0.406163270 0.514250220
0.262802610 0.072679470 0.356440280
0.151281880 0.073834450 0.637067240
0.009476160 0.147120430 0.336272340
0.896358070 0.230617050 0.657747000
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375479360 0.687935150 0.561149880
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373161880 0.943412780 0.591911250
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182489910 0.866649850 0.519743330
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.930506990 0.543404770 0.677405620
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782114460 0.200309060 0.555867590
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.916955160 0.429414690 0.586253800
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701480890 0.436565880 0.514662860
0.754273190 0.099930330 0.359976310
0.668011820 0.096456040 0.651209920
0.503729170 0.188385610 0.338070050
0.394668570 0.148932060 0.662938440
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828044560 0.718734740 0.586397040
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885813930 0.978209580 0.593434960
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688987060 0.907998260 0.519393870
0.771688900 0.624455430 0.359925960
0.673779670 0.571622900 0.659647740
0.515654500 0.683876040 0.334365410
0.402476110 0.609888920 0.675567330
0.569066440 0.335740060 0.698284710
0.543563430 0.273707530 0.586078960
0.830344420 0.780912370 0.698996020
0.120897300 0.365400810 0.672467080
0.162880440 0.648695740 0.623713580
0.723499650 0.461153970 0.757515890
0.484551660 0.606677890 0.778254370
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
0.614051880 0.231036850 0.561989030
0.081502460 0.016816860 0.618680870
0.769169780 0.859136660 0.695138820
0.146782850 0.268253590 0.673538120
0.112108220 0.615394480 0.656776910
0.800522050 0.505157550 0.767254030
0.527773320 0.577713530 0.807366030
0.360740820 0.697504560 0.718094740
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
0.30396620 0.08907178 0.60925108
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34170644 0.34901849 0.53687712
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32043987 0.59569433 0.61485629
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34119612 0.84057529 0.53876844
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81301137 0.12161699 0.61658127
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83369722 0.35341760 0.53611366
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81626351 0.65675470 0.65219780
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83659121 0.85603630 0.54501055
0.96444101 0.38797865 0.65076044
0.54495140 0.21603658 0.65203015
0.61556326 0.48723059 0.71374965
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30527043 0.18794231 0.55269887
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35508917 0.44006533 0.59529112
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19345564 0.40616327 0.51425022
0.26280261 0.07267947 0.35644028
0.15128188 0.07383445 0.63706724
0.00947616 0.14712043 0.33627234
0.89635807 0.23061705 0.65774700
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37547936 0.68793515 0.56114988
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37316188 0.94341278 0.59191125
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18248991 0.86664985 0.51974333
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.93050699 0.54340477 0.67740562
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78211446 0.20030906 0.55586759
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91695516 0.42941469 0.58625380
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70148089 0.43656588 0.51466286
0.75427319 0.09993033 0.35997631
0.66801182 0.09645604 0.65120992
0.50372917 0.18838561 0.33807005
0.39466857 0.14893206 0.66293844
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82804456 0.71873474 0.58639704
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88581393 0.97820958 0.59343496
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68898706 0.90799826 0.51939387
0.77168890 0.62445543 0.35992596
0.67377967 0.57162290 0.65964774
0.51565450 0.68387604 0.33436541
0.40247611 0.60988892 0.67556733
0.56906644 0.33574006 0.69828471
0.54356343 0.27370753 0.58607896
0.83034442 0.78091237 0.69899602
0.12089730 0.36540081 0.67246708
0.16288044 0.64869574 0.62371358
0.72349965 0.46115397 0.75751589
0.48455166 0.60667789 0.77825437
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
0.61405188 0.23103685 0.56198903
0.08150246 0.01681686 0.61868087
0.76916978 0.85913666 0.69513882
0.14678285 0.26825359 0.67353812
0.11210822 0.61539448 0.65677691
0.80052205 0.50515755 0.76725403
0.52777332 0.57771353 0.80736603
0.36074082 0.69750456 0.71809474
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96194392 0.86794393 14.27333934
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32969690 3.40094785 12.57778537
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.12246863 5.80463617 14.40465641
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32472418 8.19083461 12.62209461
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92224295 1.18507487 14.44506869
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12381249 3.44381419 12.55989927
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.95393285 6.39962796 15.27948136
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15201246 8.34149164 12.76833276
9.39782182 3.78058812 15.24580734
5.31018083 2.10512957 15.27555370
5.99824539 4.74773078 16.72149840
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.97465276 1.83137001 12.94845226
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46010250 4.28813740 13.94628987
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88509366 3.95778488 12.04768959
2.56083273 0.70821201 8.35056882
1.47413905 0.71946651 14.92500744
0.09233874 1.43358855 7.87808077
8.73439987 2.24720633 15.40948624
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65879104 6.70346024 13.14643982
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63620877 9.19291602 13.86710735
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77824008 8.44491347 12.17638042
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.06715787 5.29510997 15.87004210
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62117357 1.95187558 13.02268802
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93510450 4.18435415 13.73456643
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83545427 4.25403764 12.05735679
7.34987933 0.97375311 8.43340980
6.50932094 0.93989852 15.25633762
4.90849823 1.83568967 7.92019695
3.84577684 1.45124165 15.53110963
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.06873117 7.00358130 13.73792221
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63165439 9.53198717 13.90280434
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71371039 8.84782560 12.16819338
7.51958358 6.08489354 8.43223021
6.56552471 5.57007646 15.45401617
5.02470246 6.66390697 7.83340583
3.92185601 5.94295280 15.82697523
5.54516549 3.27155858 16.35919073
5.29665600 2.66709376 13.73047033
8.09114174 7.60946003 16.37585508
1.17806198 3.56058242 15.75434356
1.58715913 6.32109887 14.61216216
7.05001211 4.49363185 17.74683987
4.72162643 5.91166350 18.23269434
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
5.98351802 2.25129700 13.16609916
0.79418605 0.16386887 14.49425744
7.49503647 8.37170254 16.28548983
1.43029906 2.61394882 15.77943554
1.09241837 5.99660074 15.38675928
7.80054302 4.92241682 17.97498189
5.14279212 5.62942550 18.91471299
3.51517399 6.79670763 16.82329378
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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) : 0.4236280E+04 (-0.2386574E+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 = 46099.13361268
-Hartree energ DENC = -76200.88189679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57392708
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01351510
eigenvalues EBANDS = -1934.61894403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.28013045 eV
energy without entropy = 4236.26661535 energy(sigma->0) = 4236.27562542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4657507E+04 (-0.4556955E+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 = 46099.13361268
-Hartree energ DENC = -76200.88189679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57392708
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02412874
eigenvalues EBANDS = -6592.13607713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.22638901 eV
energy without entropy = -421.25051775 energy(sigma->0) = -421.23443192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5180119E+03 (-0.5156067E+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 = 46099.13361268
-Hartree energ DENC = -76200.88189679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57392708
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01236198
eigenvalues EBANDS = -7110.13617807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.23825671 eV
energy without entropy = -939.25061869 energy(sigma->0) = -939.24237737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1245877E+02 (-0.1241192E+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 = 46099.13361268
-Hartree energ DENC = -76200.88189679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57392708
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01235909
eigenvalues EBANDS = -7122.59494495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.69702648 eV
energy without entropy = -951.70938557 energy(sigma->0) = -951.70114618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4108842E+00 (-0.4103330E+00)
number of electron 560.0000245 magnetization
augmentation part 51.9488111 magnetization
Broyden mixing:
rms(total) = 0.81689E+01 rms(broyden)= 0.81633E+01
rms(prec ) = 0.84837E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -76200.88189679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57392708
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01233305
eigenvalues EBANDS = -7123.00580311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.10791069 eV
energy without entropy = -952.12024373 energy(sigma->0) = -952.11202170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1094573E+03 (-0.4749113E+02)
number of electron 560.0000208 magnetization
augmentation part 42.2113822 magnetization
Broyden mixing:
rms(total) = 0.37909E+01 rms(broyden)= 0.37885E+01
rms(prec ) = 0.38241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -77519.17199430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81777943
PAW double counting = 45995.23836643 -45598.74219617
entropy T*S EENTRO = 0.01159618
eigenvalues EBANDS = -5755.65496481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.65062957 eV
energy without entropy = -842.66222576 energy(sigma->0) = -842.65449497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.5791684E+00 (-0.1470834E+01)
number of electron 560.0000206 magnetization
augmentation part 41.5821774 magnetization
Broyden mixing:
rms(total) = 0.14694E+01 rms(broyden)= 0.14692E+01
rms(prec ) = 0.14978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
1.2731 1.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -77727.99651704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.57996530
PAW double counting = 65669.30018871 -65272.43141975
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5557.38605787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.07146116 eV
energy without entropy = -842.08305699 energy(sigma->0) = -842.07532644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3662866E+00 (-0.9774898E-01)
number of electron 560.0000207 magnetization
augmentation part 41.7529875 magnetization
Broyden mixing:
rms(total) = 0.60369E+00 rms(broyden)= 0.60367E+00
rms(prec ) = 0.62128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0851 1.0851 2.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -77832.56912624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.70983349
PAW double counting = 75842.34199288 -75445.61653252
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5456.43372171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.70517461 eV
energy without entropy = -841.71677043 energy(sigma->0) = -841.70903988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.6017004E-01 (-0.4317942E-01)
number of electron 560.0000207 magnetization
augmentation part 41.7003934 magnetization
Broyden mixing:
rms(total) = 0.90574E-01 rms(broyden)= 0.90526E-01
rms(prec ) = 0.10251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
2.5064 1.3618 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -77960.10042984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39745915
PAW double counting = 83731.60003096 -83335.37376301
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5334.03068133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64500457 eV
energy without entropy = -841.65660040 energy(sigma->0) = -841.64886985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2375651E-02 (-0.6826121E-02)
number of electron 560.0000207 magnetization
augmentation part 41.6576855 magnetization
Broyden mixing:
rms(total) = 0.57844E-01 rms(broyden)= 0.57814E-01
rms(prec ) = 0.68270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.5476 1.6649 1.0232 1.0232 0.7411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -77985.39668263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96663397
PAW double counting = 83285.38923914 -82889.14104117
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5309.32315773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64262892 eV
energy without entropy = -841.65422475 energy(sigma->0) = -841.64649419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5007093E-02 (-0.9169084E-03)
number of electron 560.0000207 magnetization
augmentation part 41.6668991 magnetization
Broyden mixing:
rms(total) = 0.31596E-01 rms(broyden)= 0.31591E-01
rms(prec ) = 0.42695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.5115 2.2202 1.0243 1.0243 0.9968 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78000.63022846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13958451
PAW double counting = 83085.52785490 -82689.19017091
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5294.34704136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.63762183 eV
energy without entropy = -841.64921765 energy(sigma->0) = -841.64148710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3936963E-02 (-0.5530093E-03)
number of electron 560.0000207 magnetization
augmentation part 41.6657388 magnetization
Broyden mixing:
rms(total) = 0.12411E-01 rms(broyden)= 0.12402E-01
rms(prec ) = 0.23845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
3.0029 2.5147 1.1584 1.1584 0.9068 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78019.07583179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28941767
PAW double counting = 82801.74481231 -82405.34485639
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5276.10960616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.63368486 eV
energy without entropy = -841.64528069 energy(sigma->0) = -841.63755014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3160681E-03 (-0.4825899E-03)
number of electron 560.0000207 magnetization
augmentation part 41.6709447 magnetization
Broyden mixing:
rms(total) = 0.13414E-01 rms(broyden)= 0.13407E-01
rms(prec ) = 0.18390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
3.0469 2.5283 1.5732 1.0861 1.0861 0.8737 1.0236 1.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78037.63934482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38888281
PAW double counting = 82681.86510035 -82285.40680515
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5257.70421362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.63400093 eV
energy without entropy = -841.64559676 energy(sigma->0) = -841.63786621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.4279192E-02 (-0.3699143E-03)
number of electron 560.0000207 magnetization
augmentation part 41.6703066 magnetization
Broyden mixing:
rms(total) = 0.80701E-02 rms(broyden)= 0.80581E-02
rms(prec ) = 0.11370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
3.2466 2.5464 1.7229 1.0470 1.0498 1.0498 0.9647 0.9647 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78048.32044595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41599802
PAW double counting = 82771.34048737 -82374.89240858
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5247.04429047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.63828012 eV
energy without entropy = -841.64987595 energy(sigma->0) = -841.64214540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2657418E-02 (-0.5482780E-04)
number of electron 560.0000207 magnetization
augmentation part 41.6682064 magnetization
Broyden mixing:
rms(total) = 0.50487E-02 rms(broyden)= 0.50465E-02
rms(prec ) = 0.74644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
4.4610 2.6673 2.4187 1.1197 1.1197 1.0498 1.0498 0.9482 0.9482 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78054.33338262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44353687
PAW double counting = 82788.28914745 -82391.84371899
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5241.05889975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64093754 eV
energy without entropy = -841.65253337 energy(sigma->0) = -841.64480282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.3534236E-02 (-0.6715657E-04)
number of electron 560.0000207 magnetization
augmentation part 41.6673274 magnetization
Broyden mixing:
rms(total) = 0.29983E-02 rms(broyden)= 0.29948E-02
rms(prec ) = 0.39904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7347
5.5960 2.8147 2.4845 1.1014 1.1014 1.1539 1.1539 1.0003 1.0003 0.8943
0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78061.61928372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45972043
PAW double counting = 82829.90403268 -82433.46160667
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5233.78971398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64447178 eV
energy without entropy = -841.65606760 energy(sigma->0) = -841.64833705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1263843E-02 (-0.1829932E-04)
number of electron 560.0000207 magnetization
augmentation part 41.6669714 magnetization
Broyden mixing:
rms(total) = 0.26004E-02 rms(broyden)= 0.25994E-02
rms(prec ) = 0.31436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7151
5.9672 2.8337 2.4624 1.5710 1.1474 1.1474 1.0293 1.0293 1.0591 0.9268
0.7532 0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78063.45752799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45983805
PAW double counting = 82833.29944965 -82436.85891263
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5231.95096220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64573562 eV
energy without entropy = -841.65733145 energy(sigma->0) = -841.64960089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.9833767E-03 (-0.6030108E-05)
number of electron 560.0000207 magnetization
augmentation part 41.6672678 magnetization
Broyden mixing:
rms(total) = 0.15077E-02 rms(broyden)= 0.15070E-02
rms(prec ) = 0.18964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7963
6.6108 3.0330 2.5431 2.2255 1.0232 1.0232 1.1256 1.1256 1.0055 1.0055
0.9016 0.9016 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78064.10156521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45484760
PAW double counting = 82818.05408644 -82421.61224650
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5231.30422082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64671900 eV
energy without entropy = -841.65831482 energy(sigma->0) = -841.65058427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.6532345E-03 (-0.3289277E-05)
number of electron 560.0000207 magnetization
augmentation part 41.6675326 magnetization
Broyden mixing:
rms(total) = 0.65819E-03 rms(broyden)= 0.65757E-03
rms(prec ) = 0.86673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8917
7.6511 3.6103 2.6607 2.4422 1.0790 1.0790 1.2826 1.0577 1.0577 1.0652
0.8998 0.8998 0.8495 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78064.66286000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45199200
PAW double counting = 82814.24380365 -82417.80149161
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5230.74119576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64737223 eV
energy without entropy = -841.65896806 energy(sigma->0) = -841.65123751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.2128572E-03 (-0.3269504E-05)
number of electron 560.0000207 magnetization
augmentation part 41.6675790 magnetization
Broyden mixing:
rms(total) = 0.61541E-03 rms(broyden)= 0.61440E-03
rms(prec ) = 0.68339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8377
7.6530 3.7326 2.7071 2.4473 1.3009 1.0400 1.0400 1.1297 1.1297 1.0245
1.0245 0.8905 0.8905 0.7776 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78064.85900751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45232197
PAW double counting = 82812.46871423 -82416.02623997
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5230.54575330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64758509 eV
energy without entropy = -841.65918091 energy(sigma->0) = -841.65145036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3770439E-04 (-0.6233062E-06)
number of electron 560.0000207 magnetization
augmentation part 41.6675034 magnetization
Broyden mixing:
rms(total) = 0.53574E-03 rms(broyden)= 0.53567E-03
rms(prec ) = 0.57605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
7.7485 3.6967 2.7997 2.4240 1.7155 1.0210 1.0210 1.1616 1.1616 1.0071
1.0071 1.0637 0.9959 0.8514 0.8514 0.7881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78064.86205995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45362165
PAW double counting = 82812.86867586 -82416.42589330
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5230.54434655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64762279 eV
energy without entropy = -841.65921862 energy(sigma->0) = -841.65148807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2024118E-04 (-0.1756719E-06)
number of electron 560.0000207 magnetization
augmentation part 41.6675183 magnetization
Broyden mixing:
rms(total) = 0.32934E-03 rms(broyden)= 0.32930E-03
rms(prec ) = 0.35950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8963
7.9235 4.5154 2.9190 2.4684 2.2303 1.0506 1.0506 1.1263 1.1263 1.2544
1.0654 1.0654 0.9804 0.9028 0.9028 0.8278 0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78064.86354963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45391290
PAW double counting = 82813.55231908 -82417.10915903
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5230.54354584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64764303 eV
energy without entropy = -841.65923886 energy(sigma->0) = -841.65150831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1398131E-04 (-0.2007759E-06)
number of electron 560.0000207 magnetization
augmentation part 41.6674802 magnetization
Broyden mixing:
rms(total) = 0.12350E-03 rms(broyden)= 0.12328E-03
rms(prec ) = 0.14199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
7.9229 4.7446 2.8998 2.5990 2.3212 1.5920 1.0604 1.0604 1.1150 1.1150
1.0938 1.0938 0.9913 0.9913 0.9208 0.8049 0.8257 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78064.87732897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45455230
PAW double counting = 82813.98538584 -82417.54216451
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5230.53048116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64765701 eV
energy without entropy = -841.65925284 energy(sigma->0) = -841.65152229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1806773E-05 (-0.5650120E-07)
number of electron 560.0000207 magnetization
augmentation part 41.6674802 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46099.13361268
-Hartree energ DENC = -78064.89244221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45478373
PAW double counting = 82814.03237061 -82417.58928605
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5230.51546439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.64765882 eV
energy without entropy = -841.65925465 energy(sigma->0) = -841.65152410
--------------------------------------------------------------------------------------------------------
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 -90.2366 2 -90.2653 3 -90.1407 4 -89.9903 5 -90.0019
6 -90.2232 7 -90.2660 8 -90.1386 9 -90.2142 10 -89.5002
11 -89.9658 12 -90.3204 13 -90.2112 14 -90.0675 15 -90.3794
16 -90.2451 17 -91.0795 18 -90.0027 19 -90.2996 20 -90.1938
21 -90.3475 22 -90.1754 23 -90.1460 24 -90.6259 25 -89.9834
26 -90.4615 27 -90.1896 28 -91.1380 29 -90.7371 30 -90.5732
31 -90.5803 32 -75.4952 33 -76.2116 34 -76.1352 35 -75.9434
36 -76.5093 37 -76.0436 38 -76.1307 39 -75.6415 40 -76.0801
41 -76.1736 42 -76.0884 43 -75.6754 44 -76.1407 45 -76.2426
46 -76.1452 47 -76.6612 48 -75.5224 49 -75.9423 50 -76.0904
51 -75.8232 52 -76.4849 53 -76.1445 54 -76.1435 55 -76.0792
56 -76.0689 57 -76.1769 58 -76.0696 59 -76.2157 60 -76.0796
61 -76.0405 62 -76.4504 63 -75.5219 64 -76.4021 65 -76.1184
66 -76.8140 67 -76.5576 68 -76.3426 69 -76.1012 70 -76.4808
71 -76.0910 72 -76.2599 73 -76.0733 74 -76.4469 75 -76.2137
76 -76.6614 77 -76.2374 78 -76.2591 79 -75.5474 80 -76.0276
81 -76.0797 82 -76.4773 83 -76.5453 84 -76.1527 85 -76.1412
86 -76.8334 87 -76.0696 88 -76.4310 89 -76.0568 90 -76.3570
91 -76.1308 92 -76.3738 93 -76.1436 94 -75.4950 95 -76.7159
96 -76.3135 97 -76.1993 98 -76.1961 99 -75.5760 100 -76.6893
101 -74.1398 102 -38.9832 103 -40.7281 104 -39.0208 105 -40.6928
106 -38.9925 107 -40.7689 108 -39.0230 109 -40.7559 110 -40.3344
111 -40.2412 112 -40.4465 113 -40.0553 114 -39.7308 115 -42.0558
116 -40.9145 117 -38.2546
E-fermi : -0.7375 XC(G=0): -6.1441 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.0893 2.00000
3 -21.8035 2.00000
4 -21.7366 2.00000
5 -21.6111 2.00000
6 -21.5654 2.00000
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205 -4.2371 2.00000
206 -4.2217 2.00000
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215 -3.9681 2.00000
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250 -3.2141 2.00000
251 -3.1860 2.00000
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254 -3.1281 2.00000
255 -3.0846 2.00000
256 -3.0692 2.00000
257 -3.0615 2.00000
258 -3.0517 2.00000
259 -3.0373 2.00000
260 -3.0254 2.00000
261 -3.0238 2.00000
262 -2.9816 2.00000
263 -2.9741 2.00000
264 -2.9471 2.00000
265 -2.9142 2.00000
266 -2.8406 2.00000
267 -2.8131 2.00000
268 -2.7864 2.00000
269 -2.7343 2.00000
270 -2.7213 2.00000
271 -2.6751 2.00000
272 -2.6356 2.00000
273 -2.6036 2.00000
274 -2.5336 2.00000
275 -2.4976 2.00000
276 -2.4624 2.00000
277 -2.4200 2.00000
278 -2.2434 2.00000
279 -1.8340 2.00000
280 -0.9058 1.99980
281 2.3199 -0.00000
282 2.9142 -0.00000
283 3.0891 -0.00000
284 3.5716 -0.00000
285 3.7918 -0.00000
286 4.3667 -0.00000
287 4.3825 -0.00000
288 4.4015 -0.00000
289 4.5009 -0.00000
290 4.6475 0.00000
291 4.7047 0.00000
292 4.9640 0.00000
293 5.0607 0.00000
294 5.1021 0.00000
295 5.2224 0.00000
296 5.2460 0.00000
297 5.3203 0.00000
298 5.3633 0.00000
299 5.4426 0.00000
300 5.4636 0.00000
301 5.5610 0.00000
302 5.5999 0.00000
303 5.7600 0.00000
304 5.8170 0.00000
305 5.8289 0.00000
306 5.8807 0.00000
307 5.9643 0.00000
308 6.0044 0.00000
309 6.1105 0.00000
310 6.1376 0.00000
311 6.1806 0.00000
312 6.2091 0.00000
313 6.2406 0.00000
314 6.3049 0.00000
315 6.3426 0.00000
316 6.3593 0.00000
317 6.3981 0.00000
318 6.4109 0.00000
319 6.4401 0.00000
320 6.4802 0.00000
321 6.5041 0.00000
322 6.5688 0.00000
323 6.5998 0.00000
324 6.6341 0.00000
325 6.6516 0.00000
326 6.6959 0.00000
327 6.7321 0.00000
328 6.7506 0.00000
329 6.7825 0.00000
330 6.8056 0.00000
331 6.8513 0.00000
332 6.8586 0.00000
333 6.8804 0.00000
334 6.9094 0.00000
335 6.9494 0.00000
336 6.9773 0.00000
337 7.0146 0.00000
338 7.0600 0.00000
339 7.0909 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.0876 2.00000
3 -21.8051 2.00000
4 -21.7247 2.00000
5 -21.6442 2.00000
6 -21.5428 2.00000
7 -21.5067 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.202 26.795 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.795 37.396 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.986 -0.000 0.000 14.903 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.201 0.012 0.073 -0.082 -0.007 -0.032
-7.077 3.881 -0.119 -0.007 -0.041 0.047 0.004 0.019
0.201 -0.119 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.012 -0.007 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.073 -0.041 -0.117 0.020 5.974 0.045 -0.009 -1.964
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.735 0.003
-0.032 0.019 0.045 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57545.82243 57672.94921-69119.82649 53.43985 288.82772 -140.64621
Hartree 67611.59713 67363.01709-56909.69279 43.97074 338.52040 -108.28939
E(xc) -2610.91520 -2609.02426 -2610.81107 0.75980 -0.08294 -0.47185
Local ************************118133.72342 -75.00689 -642.77549 224.70213
n-local -801.59130 -791.84650 -776.35011 -8.36386 -2.25944 0.53681
augment 336.52668 330.61392 328.86108 0.01046 0.70106 2.11665
Kinetic 10556.70428 10459.97360 10434.97020 -3.09619 9.80076 35.22227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0582533 -25.2761804 -35.5285715 11.7139053 -7.2679299 13.1704088
in kB -5.8038895 -18.2049575 -25.5891564 8.4368423 -5.2346658 9.4858768
external PRESSURE = -16.5326678 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.776E+02 -.148E+03 -.690E+03 -.891E+02 0.171E+03 0.664E+03 0.113E+02 -.230E+02 0.261E+02 -.184E-03 0.133E-03 0.568E-03
-.925E+02 0.742E+02 -.949E+03 0.828E+02 -.105E+03 0.966E+03 0.105E+02 0.279E+02 -.136E+02 -.217E-03 -.230E-03 0.569E-03
0.125E+03 -.122E+03 -.751E+03 -.155E+03 0.143E+03 0.718E+03 0.273E+02 -.193E+02 0.233E+02 -.158E-03 -.170E-03 0.788E-03
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.245E-04 -.986E-04 -.439E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.731E-05 -.388E-04 -.119E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.168E-04 -.271E-04 0.207E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.261E-05 0.908E-04 -.113E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.183E-04 -.881E-04 -.121E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.511E-04 -.465E-04 -.100E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.344E-04 -.497E-04 0.423E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.459E-04 0.947E-04 -.953E-04
-.287E+02 0.389E+02 -.268E+02 0.341E+02 -.422E+02 0.220E+02 -.541E+01 0.323E+01 0.472E+01 0.635E-04 -.505E-04 -.290E-05
0.452E+02 0.542E+02 -.951E+02 -.509E+02 -.588E+02 0.917E+02 0.576E+01 0.462E+01 0.339E+01 -.105E-04 0.222E-05 0.475E-04
0.485E+02 -.749E+02 -.146E+03 -.535E+02 0.815E+02 0.145E+03 0.500E+01 -.660E+01 0.525E+00 -.327E-04 -.168E-04 0.713E-04
-.258E+02 0.745E+02 -.161E+03 0.281E+02 -.823E+02 0.161E+03 -.227E+01 0.780E+01 -.323E+00 0.337E-06 0.591E-04 0.143E-03
0.258E+02 -.405E+01 -.196E+03 -.301E+02 0.146E+01 0.202E+03 0.433E+01 0.259E+01 -.646E+01 0.334E-04 0.291E-04 0.591E-04
-.916E+02 -.414E+02 -.173E+03 0.105E+03 0.489E+02 0.177E+03 -.936E+01 -.512E+01 -.294E+01 -.187E-03 -.129E-03 -.297E-05
-.323E+02 0.190E+02 -.190E+03 0.433E+02 -.263E+02 0.208E+03 -.625E+01 0.423E+01 -.102E+02 -.164E-04 -.469E-04 0.201E-04
0.303E+02 -.538E+02 -.167E+03 -.288E+02 0.514E+02 0.165E+03 0.539E+00 -.133E+01 -.177E+01 -.182E-04 0.354E-04 0.172E-03
-----------------------------------------------------------------------------------------------
-.724E+02 -.874E+02 0.529E+02 0.473E-12 -.497E-13 -.512E-12 0.724E+02 0.874E+02 -.529E+02 -.264E-04 -.113E-02 0.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.006203 0.071267 0.143438
3.59852 1.21201 7.19910 -0.073246 -0.060398 -0.004359
2.96194 0.86794 14.27334 0.020208 -0.029033 -0.056807
0.93550 3.87752 3.50982 0.000165 -0.034330 0.033073
0.86725 3.72603 10.84013 -0.118346 0.413156 -0.508259
3.38170 3.61775 5.35951 -0.006023 0.016728 -0.025210
3.32970 3.40095 12.57779 -0.049849 0.082328 0.129226
1.21249 6.15458 8.95201 -0.089467 -0.195325 0.253256
3.65594 6.08705 7.18763 -0.022000 0.009065 0.100468
3.12247 5.80464 14.40466 -0.101769 0.263291 0.443701
1.06302 8.73520 3.43736 0.006270 -0.005963 0.024606
0.81718 8.54004 10.86348 0.304090 -0.111039 0.006441
3.46113 8.49872 5.35635 -0.012849 -0.034869 -0.027535
3.32472 8.19083 12.62209 0.033395 -0.088062 0.154457
6.04509 1.69179 9.06343 0.024148 -0.057168 -0.147389
8.42924 0.96791 7.22369 0.071009 -0.027433 -0.041526
7.92224 1.18507 14.44507 -0.007452 -0.062829 -0.055070
5.77098 3.59982 3.48316 0.045203 -0.006189 0.052398
5.80366 4.14238 10.80307 -0.276016 0.833004 -0.202050
8.20936 3.39079 5.37960 0.028503 0.036912 -0.024556
8.12381 3.44381 12.55990 0.037427 0.013863 -0.025604
6.11699 6.61877 9.02632 -0.066166 -0.058660 0.163870
8.49158 5.89577 7.15046 0.045170 0.029312 0.072146
7.95393 6.39963 15.27948 0.346165 0.393484 -0.096827
5.84218 8.47711 3.46119 0.040348 -0.000904 0.056254
5.70641 9.01642 10.85556 0.308100 -0.668292 0.636325
8.30775 8.28976 5.30811 -0.000943 0.014795 -0.045240
8.15201 8.34149 12.76833 0.025485 -0.000452 -0.008910
9.39782 3.78059 15.24581 0.256474 0.034727 -0.191837
5.31018 2.10513 15.27555 -0.277210 -0.326123 -0.211754
5.99825 4.74773 16.72150 -5.877660 3.565033 -0.964985
0.65333 0.17188 2.42458 -0.012044 -0.008939 -0.004391
0.74994 0.30361 10.27605 -0.128567 0.030355 -0.115501
2.89341 2.36961 6.29161 0.001162 0.024150 0.007044
2.97465 1.83137 12.94845 0.015568 -0.042105 -0.017252
1.46045 2.64167 2.52413 0.006302 0.032752 -0.013448
1.47769 2.71859 9.72552 -0.024094 -0.153801 -0.110396
4.03057 4.79419 6.27937 0.020710 -0.088006 -0.032735
3.46010 4.28814 13.94629 0.049408 -0.092658 -0.080120
4.48867 3.03385 4.31613 0.036079 -0.020665 -0.018634
4.32554 3.67707 11.26406 -0.447993 -0.683667 1.284380
2.12600 4.26732 4.55778 -0.049219 0.021014 -0.009255
1.88509 3.95778 12.04769 -0.023398 0.016573 -0.062677
2.56083 0.70821 8.35057 0.040572 -0.003022 -0.044822
1.47414 0.71947 14.92501 -0.049904 0.007639 0.024953
0.09234 1.43359 7.87808 -0.042955 0.024165 -0.058355
8.73440 2.24721 15.40949 -0.056264 0.094884 0.116831
0.45069 5.09392 2.57366 -0.009070 -0.004631 0.003329
0.64666 5.15975 10.10701 -0.234798 0.139929 -0.416267
2.96019 7.25541 6.28748 -0.016397 0.062143 -0.035457
3.65879 6.70346 13.14644 0.018341 0.063915 -0.188628
1.57142 7.45479 2.50207 0.001595 -0.009542 -0.005479
1.35941 7.60751 9.65855 -0.030803 0.100768 0.011360
4.06550 9.69238 6.28906 0.022232 -0.043042 -0.006534
3.63621 9.19292 13.86711 0.001034 0.039103 -0.026991
4.59993 7.91068 4.35144 0.026784 0.002427 -0.001541
4.24174 8.50351 11.33393 0.406275 0.230569 -0.454646
2.23129 9.13437 4.50555 -0.034547 0.023531 -0.002249
1.77824 8.44491 12.17638 -0.080975 0.024450 -0.066367
2.65578 5.64968 8.40041 0.061353 0.022066 -0.090258
0.23574 6.28246 7.66394 -0.022190 0.058348 -0.092986
9.06716 5.29511 15.87004 0.016980 -0.166837 0.240090
5.39286 9.64919 2.45196 0.009731 -0.013201 -0.011112
5.56414 0.80571 10.34677 0.097005 -0.033477 0.206159
7.92117 1.92295 6.01240 -0.027055 0.037730 0.012439
7.62117 1.95188 13.02269 0.024099 -0.014911 0.016961
6.29447 2.33133 2.54012 -0.011286 0.014791 -0.011566
6.37552 3.18754 9.61375 0.076978 -0.065596 0.157744
8.52188 4.35878 6.64657 -0.007162 -0.103031 -0.062795
8.93510 4.18435 13.73457 -0.057975 -0.038694 -0.066866
9.45771 3.23266 4.35854 0.068946 -0.027054 -0.028939
9.17844 3.20512 11.41567 1.101216 -0.302135 -1.767707
6.93539 3.97313 4.56129 -0.059161 0.015560 -0.014981
6.83545 4.25404 12.05736 -0.006848 0.016232 -0.012987
7.34988 0.97375 8.43341 -0.074670 0.023492 0.047893
6.50932 0.93990 15.25634 0.023822 0.044077 0.054967
4.90850 1.83569 7.92020 0.052544 0.011502 0.052403
3.84578 1.45124 15.53111 0.046262 0.016213 0.050939
5.35614 4.78866 2.48025 -0.005390 0.003866 -0.031726
5.68422 5.66589 10.26642 -0.169350 0.053686 -0.350184
8.00619 6.80270 5.89388 -0.030115 0.049007 -0.024230
8.06873 7.00358 13.73792 -0.035168 -0.004392 -0.069403
6.33458 7.19421 2.52223 0.007906 0.009349 -0.007484
6.27448 8.11851 9.63065 0.002671 0.099953 -0.088790
8.62408 9.22829 6.60010 0.010683 -0.042175 -0.010892
8.63165 9.53199 13.90280 -0.013760 0.047787 0.016568
9.55504 8.15649 4.28762 0.073064 -0.023768 -0.013697
9.08290 8.09782 11.38952 -0.823668 0.253473 1.782377
7.03777 8.88650 4.49301 -0.073955 0.046427 -0.031768
6.71371 8.84783 12.16819 0.000373 0.000803 -0.020630
7.51958 6.08489 8.43223 -0.009056 -0.012626 -0.036396
6.56552 5.57008 15.45402 -0.432161 0.291896 -0.767062
5.02470 6.66391 7.83341 -0.014836 0.018223 -0.075520
3.92186 5.94295 15.82698 -1.057571 2.964662 3.519412
5.54517 3.27156 16.35919 -0.855243 -1.001912 -0.488235
5.29666 2.66709 13.73047 0.013590 0.094094 -0.017711
8.09114 7.60946 16.37586 0.018105 -0.025528 -0.007040
1.17806 3.56058 15.75434 -0.060829 -0.004593 0.003303
1.58716 6.32110 14.61216 -0.220708 0.056147 -0.181588
7.05001 4.49363 17.74684 0.823332 -3.275616 3.324266
4.72163 5.91166 18.23269 -3.240486 1.652318 -10.208090
0.96103 1.11568 2.52083 0.002760 -0.016534 -0.007589
1.90207 2.92574 1.70741 0.008398 -0.015200 0.004544
0.89076 5.98822 2.57460 0.009546 0.006297 -0.003312
2.00258 7.70348 1.66802 0.001157 -0.012684 0.017659
5.72800 0.84158 2.53904 0.004082 -0.013954 -0.022839
6.67070 2.59686 1.68494 0.001378 -0.010862 0.009674
5.73064 5.71084 2.54542 0.013911 0.016326 -0.004535
6.72419 7.44694 1.66909 0.005636 -0.017300 0.013090
5.98352 2.25130 13.16610 0.055975 -0.034619 -0.032488
0.79419 0.16387 14.49426 0.025023 -0.000917 0.005074
7.49504 8.37170 16.28549 -0.019700 -0.008324 0.032193
1.43030 2.61395 15.77944 0.027260 -0.015343 0.003442
1.09242 5.99660 15.38676 0.016934 0.006100 0.043917
7.80054 4.92242 17.97498 3.913609 2.405375 1.282905
5.14279 5.62943 18.91471 4.726971 -3.035854 8.101111
3.51517 6.79671 16.82329 1.975049 -3.796847 -3.645617
-----------------------------------------------------------------------------------
total drift: 0.002272 -0.019646 0.049457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.6476588211 eV
energy without entropy= -841.6592546479 energy(sigma->0) = -841.65152410
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.633 0.990 0.503 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.627 0.997 0.526 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.599 0.893 0.434 1.926
29 0.623 0.953 0.470 2.046
30 0.627 0.978 0.498 2.103
31 0.633 0.975 0.504 2.112
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.991 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.955 0.006 4.202
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.969 0.004 4.202
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.990 0.007 4.236
93 1.231 3.007 0.005 4.242
94 1.254 2.834 0.005 4.094
95 1.232 3.018 0.005 4.255
96 1.246 2.982 0.011 4.239
97 1.243 2.956 0.011 4.210
98 1.247 2.955 0.011 4.213
99 1.243 2.965 0.010 4.219
100 1.240 3.094 0.012 4.347
101 1.263 2.894 0.013 4.170
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.176 0.009 0.001 0.186
116 0.206 0.011 0.001 0.217
117 0.083 0.001 0.000 0.084
--------------------------------------------------
tot 108.19 239.36 16.16 363.72
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1093.538
User time (sec): 905.740
System time (sec): 187.799
Elapsed time (sec): 1093.807
Maximum memory used (kb): 945592.
Average memory used (kb): N/A
Minor page faults: 310746
Major page faults: 0
Voluntary context switches: 22876