./iterations/neb0_image07_iter37_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 07:55:12
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 0.090 0.610- 55 1.62 45 1.63 78 1.63 35 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 0.343 0.350 0.537- 39 1.63 43 1.64 35 1.66 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 0.319 0.596 0.615- 39 1.62 51 1.63 99 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- 51 1.61 57 1.61 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 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 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 0.812 0.657 0.653- 92 1.64 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 1.67
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.546- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 70 1.63 98 1.63 62 1.66 47 1.67
30 0.541 0.224 0.652- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.593 0.505 0.720- 95 1.65 100 1.67 92 1.68 101 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 0.304 0.189 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.356 0.441 0.596- 10 1.62 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 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.152 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 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 0.376 0.690 0.562- 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 1.62 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 0.865 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 0.921 0.539 0.678- 29 1.66 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 0.783 0.201 0.556- 17 1.64 21 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 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 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.107 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 3 1.63
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 0.827 0.717 0.587- 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 0.884 0.979 0.594- 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 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.67
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.586 0.663- 24 1.64 31 1.68
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.611 0.675- 117 0.97 10 1.64
95 0.547 0.351 0.697- 30 1.62 31 1.65
96 0.542 0.275 0.585- 110 0.98 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.162 0.649 0.625- 114 0.97 10 1.64
100 0.717 0.465 0.766- 115 0.97 31 1.67
101 0.490 0.589 0.765- 116 0.95 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 0.613 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.111 0.616 0.659- 99 0.97
115 0.795 0.526 0.768- 100 0.97
116 0.523 0.586 0.803- 101 0.95
117 0.374 0.657 0.709- 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
0.304434770 0.089948250 0.609701500
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342774660 0.350368520 0.537331510
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319162190 0.596247420 0.614810810
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341359960 0.840948900 0.538966010
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810858580 0.123067840 0.617208010
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833786400 0.353549970 0.536203660
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811775230 0.657130610 0.652887420
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836401130 0.854568740 0.545547360
0.963534530 0.388189630 0.650806060
0.540884540 0.224210380 0.651929820
0.593262110 0.504800370 0.719575310
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303588840 0.189077150 0.553220370
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355942120 0.440930090 0.595734330
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194169660 0.407264180 0.514007330
0.262802610 0.072679470 0.356440280
0.151791440 0.072662460 0.637046330
0.009476160 0.147120430 0.336272340
0.896051820 0.231234650 0.658308200
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376491710 0.689512410 0.562355970
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373531910 0.945192370 0.591794970
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182431050 0.865279950 0.519562920
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.920940820 0.539317060 0.678381500
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782517590 0.200532460 0.556188160
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918176130 0.429370510 0.586170870
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702067220 0.436971760 0.514628120
0.754273190 0.099930330 0.359976310
0.665577060 0.106807470 0.652656930
0.503729170 0.188385610 0.338070050
0.394210590 0.149596900 0.662943340
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826760170 0.717357800 0.586904320
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.883716330 0.978925040 0.594050450
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689326750 0.907551100 0.519451300
0.771688900 0.624455430 0.359925960
0.661438040 0.586283060 0.663208330
0.515654500 0.683876040 0.334365410
0.405587200 0.611152810 0.674602830
0.546826080 0.351238730 0.696631760
0.541801000 0.274566240 0.584899720
0.830758360 0.781169240 0.699421370
0.120625690 0.366598180 0.672727030
0.161708710 0.648527330 0.625309700
0.716926370 0.465103800 0.766262740
0.489626030 0.588549650 0.765268200
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
0.612750040 0.229117450 0.561906670
0.081407850 0.015905480 0.618848010
0.769014810 0.858599710 0.695290720
0.147567330 0.269492880 0.673936960
0.111348130 0.615553730 0.658549350
0.795131480 0.526494360 0.767631530
0.522656470 0.586085200 0.803355870
0.374008330 0.657215940 0.708696490
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
0.30443477 0.08994825 0.60970150
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34277466 0.35036852 0.53733151
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31916219 0.59624742 0.61481081
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34135996 0.84094890 0.53896601
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81085858 0.12306784 0.61720801
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83378640 0.35354997 0.53620366
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81177523 0.65713061 0.65288742
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83640113 0.85456874 0.54554736
0.96353453 0.38818963 0.65080606
0.54088454 0.22421038 0.65192982
0.59326211 0.50480037 0.71957531
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30358884 0.18907715 0.55322037
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35594212 0.44093009 0.59573433
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19416966 0.40726418 0.51400733
0.26280261 0.07267947 0.35644028
0.15179144 0.07266246 0.63704633
0.00947616 0.14712043 0.33627234
0.89605182 0.23123465 0.65830820
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37649171 0.68951241 0.56235597
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37353191 0.94519237 0.59179497
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18243105 0.86527995 0.51956292
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92094082 0.53931706 0.67838150
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78251759 0.20053246 0.55618816
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91817613 0.42937051 0.58617087
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70206722 0.43697176 0.51462812
0.75427319 0.09993033 0.35997631
0.66557706 0.10680747 0.65265693
0.50372917 0.18838561 0.33807005
0.39421059 0.14959690 0.66294334
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82676017 0.71735780 0.58690432
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88371633 0.97892504 0.59405045
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68932675 0.90755110 0.51945130
0.77168890 0.62445543 0.35992596
0.66143804 0.58628306 0.66320833
0.51565450 0.68387604 0.33436541
0.40558720 0.61115281 0.67460283
0.54682608 0.35123873 0.69663176
0.54180100 0.27456624 0.58489972
0.83075836 0.78116924 0.69942137
0.12062569 0.36659818 0.67272703
0.16170871 0.64852733 0.62530970
0.71692637 0.46510380 0.76626274
0.48962603 0.58854965 0.76526820
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
0.61275004 0.22911745 0.56190667
0.08140785 0.01590548 0.61884801
0.76901481 0.85859971 0.69529072
0.14756733 0.26949288 0.67393696
0.11134813 0.61555373 0.65854935
0.79513148 0.52649436 0.76763153
0.52265647 0.58608520 0.80335587
0.37400833 0.65721594 0.70869649
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96650982 0.87648453 14.28389164
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34010597 3.41410298 12.58843067
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11001851 5.81002566 14.40359092
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32632069 8.19447519 12.62672321
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90126548 1.19921241 14.45975175
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12468149 3.44510404 12.56200776
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91019761 6.40329095 15.29563755
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15016026 8.32719126 12.78090897
9.38898879 3.78264398 15.24687612
5.27055204 2.18477769 15.27320321
5.78093584 4.91893634 16.85798010
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95826681 1.84242825 12.96066980
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46841392 4.29656389 13.95667325
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89205130 3.96851249 12.04199924
2.56083273 0.70821201 8.35056882
1.47910436 0.70804626 14.92451756
0.09233874 1.43358855 7.87808077
8.73141567 2.25322442 15.42263385
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66865570 6.71882957 13.17469571
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63981446 9.21025691 13.86438318
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77766653 8.43156472 12.17215383
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97394205 5.25527801 15.89290470
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62510180 1.95405246 13.03019823
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94700203 4.18392365 13.73262357
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84116765 4.25799266 12.05654291
7.34987933 0.97375311 8.43340980
6.48559586 1.04076617 15.29023771
4.90849823 1.83568967 7.92019695
3.84131414 1.45772006 15.53122443
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05621566 6.99016396 13.74980660
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.61121471 9.53895885 13.91722385
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71702044 8.84346833 12.16953883
7.51958358 6.08489354 8.43223021
6.44526392 5.71292975 15.53743253
5.02470246 6.66390697 7.83340583
3.95217146 5.95526855 15.80437923
5.32844831 3.42258258 16.32046595
5.27948232 2.67546130 13.70284347
8.09517530 7.61196305 16.38582004
1.17541532 3.57224998 15.76043359
1.57574142 6.31945783 14.64955555
6.98595997 4.53212026 17.95175827
4.77107272 5.73501613 17.92845850
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
5.97083247 2.23259375 13.16416965
0.79326414 0.15498809 14.49817315
7.49352639 8.36647033 16.28904850
1.43794329 2.62602486 15.78877944
1.08501181 5.99815252 15.42828344
7.74801558 5.13032952 17.98382584
5.09293189 5.71100174 18.82076425
3.64445685 6.40412243 16.60311458
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1359 (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) : 0.4238158E+04 (-0.2386385E+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 = 46033.17409189
-Hartree energ DENC = -76138.52061706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11867618
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02053632
eigenvalues EBANDS = -1929.65320541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.15832568 eV
energy without entropy = 4238.17886201 energy(sigma->0) = 4238.16517112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.4663588E+04 (-0.4565800E+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 = 46033.17409189
-Hartree energ DENC = -76138.52061706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11867618
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01457793
eigenvalues EBANDS = -6593.27594348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.42929813 eV
energy without entropy = -425.44387606 energy(sigma->0) = -425.43415744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171661E+03 (-0.5149147E+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 = 46033.17409189
-Hartree energ DENC = -76138.52061706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11867618
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10152298
eigenvalues EBANDS = -7110.52900347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.59541307 eV
energy without entropy = -942.69693605 energy(sigma->0) = -942.62925406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241070E+02 (-0.1236399E+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 = 46033.17409189
-Hartree energ DENC = -76138.52061706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11867618
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10867684
eigenvalues EBANDS = -7122.94685288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.00610862 eV
energy without entropy = -955.11478546 energy(sigma->0) = -955.04233423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4028459E+00 (-0.4023151E+00)
number of electron 560.0000428 magnetization
augmentation part 51.9087568 magnetization
Broyden mixing:
rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01
rms(prec ) = 0.84343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -76138.52061706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11867618
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10668437
eigenvalues EBANDS = -7123.34770631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40895452 eV
energy without entropy = -955.51563889 energy(sigma->0) = -955.44451598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1081015E+03 (-0.4710427E+02)
number of electron 560.0000371 magnetization
augmentation part 42.2722732 magnetization
Broyden mixing:
rms(total) = 0.37603E+01 rms(broyden)= 0.37580E+01
rms(prec ) = 0.37941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77463.67957031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.97505897
PAW double counting = 45869.84009509 -45473.22570867
entropy T*S EENTRO = 0.10473676
eigenvalues EBANDS = -5750.21337706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30750236 eV
energy without entropy = -847.41223911 energy(sigma->0) = -847.34241461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5622707E+00 (-0.1480803E+01)
number of electron 560.0000367 magnetization
augmentation part 41.5828532 magnetization
Broyden mixing:
rms(total) = 0.14748E+01 rms(broyden)= 0.14745E+01
rms(prec ) = 0.15037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
1.2490 1.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77682.08887745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13348607
PAW double counting = 65430.50623084 -65033.59151329
entropy T*S EENTRO = 0.06944063
eigenvalues EBANDS = -5542.66526132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74523164 eV
energy without entropy = -846.81467227 energy(sigma->0) = -846.76837852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3282170E+00 (-0.9391385E-01)
number of electron 560.0000367 magnetization
augmentation part 41.7706554 magnetization
Broyden mixing:
rms(total) = 0.60562E+00 rms(broyden)= 0.60538E+00
rms(prec ) = 0.62787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
1.0726 1.0726 2.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77794.88302560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.20702352
PAW double counting = 75810.06616023 -75413.16514382
entropy T*S EENTRO = 0.09586735
eigenvalues EBANDS = -5433.62915918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41701462 eV
energy without entropy = -846.51288197 energy(sigma->0) = -846.44897041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4011
total energy-change (2. order) : 0.4631366E-01 (-0.6683561E-01)
number of electron 560.0000372 magnetization
augmentation part 41.7474236 magnetization
Broyden mixing:
rms(total) = 0.19078E+00 rms(broyden)= 0.19027E+00
rms(prec ) = 0.21020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
2.4585 1.0981 1.0981 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77890.64271472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.04893518
PAW double counting = 82290.85636369 -81894.40044439
entropy T*S EENTRO = 0.06864867
eigenvalues EBANDS = -5342.19275227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37070096 eV
energy without entropy = -846.43934963 energy(sigma->0) = -846.39358385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1182951E-01 (-0.5444383E-01)
number of electron 560.0000370 magnetization
augmentation part 41.7138776 magnetization
Broyden mixing:
rms(total) = 0.14624E+00 rms(broyden)= 0.14606E+00
rms(prec ) = 0.15939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.5420 1.1332 1.1332 0.7090 0.7090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77921.81606263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15409116
PAW double counting = 83109.86593426 -82713.49173589
entropy T*S EENTRO = 0.02652275
eigenvalues EBANDS = -5311.98888397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35887145 eV
energy without entropy = -846.38539420 energy(sigma->0) = -846.36771236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.5043211E-01 (-0.1283837E-01)
number of electron 560.0000369 magnetization
augmentation part 41.6947468 magnetization
Broyden mixing:
rms(total) = 0.93921E-01 rms(broyden)= 0.93878E-01
rms(prec ) = 0.10590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
2.5432 1.3565 1.0731 0.7432 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77938.09640691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52422761
PAW double counting = 83171.34898924 -82774.97077905
entropy T*S EENTRO = 0.07606860
eigenvalues EBANDS = -5296.08180170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30843934 eV
energy without entropy = -846.38450793 energy(sigma->0) = -846.33379554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.3219600E-02 (-0.9783014E-02)
number of electron 560.0000372 magnetization
augmentation part 41.6968616 magnetization
Broyden mixing:
rms(total) = 0.11608E+00 rms(broyden)= 0.11570E+00
rms(prec ) = 0.13885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
2.5351 1.4396 1.0566 0.8971 0.8971 0.6499 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77955.42006219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64675920
PAW double counting = 82796.34565461 -82399.90912278
entropy T*S EENTRO = 0.10042632
eigenvalues EBANDS = -5278.96013777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30521974 eV
energy without entropy = -846.40564606 energy(sigma->0) = -846.33869518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2104924E-01 (-0.2510578E-02)
number of electron 560.0000370 magnetization
augmentation part 41.6949929 magnetization
Broyden mixing:
rms(total) = 0.75649E-01 rms(broyden)= 0.75614E-01
rms(prec ) = 0.94324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
2.5570 1.4508 1.0609 0.9026 0.9026 0.6800 0.4834 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77959.92293356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67403101
PAW double counting = 82704.04632813 -82307.59905550
entropy T*S EENTRO = 0.10615302
eigenvalues EBANDS = -5274.47995648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28417050 eV
energy without entropy = -846.39032352 energy(sigma->0) = -846.31955484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5452207E-02 (-0.4014427E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6929577 magnetization
Broyden mixing:
rms(total) = 0.61150E-01 rms(broyden)= 0.60474E-01
rms(prec ) = 0.73861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
2.5707 1.3898 1.0749 1.0749 1.0852 0.6788 0.6788 0.3839 0.3839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77966.56689020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72544894
PAW double counting = 82676.72140494 -82280.26612137
entropy T*S EENTRO = 0.10747830
eigenvalues EBANDS = -5267.89130178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27871829 eV
energy without entropy = -846.38619659 energy(sigma->0) = -846.31454439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.3565812E-02 (-0.2222240E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6929687 magnetization
Broyden mixing:
rms(total) = 0.44355E-01 rms(broyden)= 0.43992E-01
rms(prec ) = 0.52842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
2.5409 1.9949 1.1165 1.1165 1.0344 1.0344 0.5232 0.5232 0.4128 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77976.35660460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78281445
PAW double counting = 82611.40088235 -82214.93159663
entropy T*S EENTRO = 0.11784975
eigenvalues EBANDS = -5258.17976068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27515248 eV
energy without entropy = -846.39300223 energy(sigma->0) = -846.31443573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2832358E-02 (-0.1764456E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6881446 magnetization
Broyden mixing:
rms(total) = 0.42091E-01 rms(broyden)= 0.41868E-01
rms(prec ) = 0.53131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
2.4581 2.4581 0.9639 0.9639 1.1069 1.1069 0.9834 0.5149 0.5149 0.3810
0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -77989.73411630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89480269
PAW double counting = 82397.01888117 -82000.52143081
entropy T*S EENTRO = 0.12413441
eigenvalues EBANDS = -5244.94585416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27232012 eV
energy without entropy = -846.39645453 energy(sigma->0) = -846.31369826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.1156069E-02 (-0.4105829E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6894505 magnetization
Broyden mixing:
rms(total) = 0.69729E-01 rms(broyden)= 0.69096E-01
rms(prec ) = 0.80857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.6232 2.6232 1.1608 1.1608 1.0878 1.0878 0.8924 0.5608 0.5608 0.4105
0.4105 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78003.55422821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92133499
PAW double counting = 82299.55725155 -81903.03099092
entropy T*S EENTRO = 0.13999383
eigenvalues EBANDS = -5231.19810030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27347619 eV
energy without entropy = -846.41347002 energy(sigma->0) = -846.32014080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.4523511E-02 (-0.4996098E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6912755 magnetization
Broyden mixing:
rms(total) = 0.28260E-01 rms(broyden)= 0.27922E-01
rms(prec ) = 0.34331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
2.8185 2.6103 1.2610 1.2610 1.0892 1.0892 0.6988 0.6988 0.4266 0.4266
0.6468 0.5330 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78009.62989799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95646679
PAW double counting = 82248.76666495 -81852.22089379
entropy T*S EENTRO = 0.13804374
eigenvalues EBANDS = -5225.17059926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26895268 eV
energy without entropy = -846.40699642 energy(sigma->0) = -846.31496726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1657715E-02 (-0.5984565E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6921612 magnetization
Broyden mixing:
rms(total) = 0.19627E-01 rms(broyden)= 0.19430E-01
rms(prec ) = 0.24958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.9079 2.5832 1.2113 1.2113 1.1539 1.1539 1.0419 1.0419 0.5866 0.5866
0.4207 0.4207 0.3793 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78015.74901608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97895413
PAW double counting = 82253.84366967 -81857.29213303
entropy T*S EENTRO = 0.13995821
eigenvalues EBANDS = -5219.08330617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27061039 eV
energy without entropy = -846.41056861 energy(sigma->0) = -846.31726313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.2120157E-02 (-0.1915237E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6911557 magnetization
Broyden mixing:
rms(total) = 0.18186E-01 rms(broyden)= 0.18154E-01
rms(prec ) = 0.21987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
3.1416 2.5183 1.9381 1.2072 1.2072 1.0395 1.0395 0.8558 0.8558 0.4215
0.4215 0.5774 0.5577 0.4414 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78023.10362324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00275146
PAW double counting = 82297.10451304 -81900.55344484
entropy T*S EENTRO = 0.14339797
eigenvalues EBANDS = -5211.75758782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27273055 eV
energy without entropy = -846.41612852 energy(sigma->0) = -846.32052988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.1895617E-02 (-0.2836257E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6910052 magnetization
Broyden mixing:
rms(total) = 0.14738E-01 rms(broyden)= 0.14541E-01
rms(prec ) = 0.17313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
3.0486 2.5133 2.3104 1.2234 1.2234 1.0934 1.0934 1.0722 1.0722 0.6814
0.6814 0.4222 0.4222 0.4445 0.4445 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78028.81442876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01153037
PAW double counting = 82315.08979460 -81918.53597408
entropy T*S EENTRO = 0.14653363
eigenvalues EBANDS = -5206.06334481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27462617 eV
energy without entropy = -846.42115980 energy(sigma->0) = -846.32347071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2145501E-02 (-0.1559281E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6905608 magnetization
Broyden mixing:
rms(total) = 0.20372E-01 rms(broyden)= 0.20293E-01
rms(prec ) = 0.25006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
3.2656 2.4816 2.0285 2.0285 1.1733 1.1733 1.0889 1.0889 0.7028 0.7028
0.7887 0.4225 0.4225 0.6368 0.5030 0.4448 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78031.97128420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01720638
PAW double counting = 82330.68635112 -81934.13486109
entropy T*S EENTRO = 0.14621645
eigenvalues EBANDS = -5202.91166321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27677167 eV
energy without entropy = -846.42298811 energy(sigma->0) = -846.32551048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.4771920E-03 (-0.8974536E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6903953 magnetization
Broyden mixing:
rms(total) = 0.56667E-02 rms(broyden)= 0.53438E-02
rms(prec ) = 0.66111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
4.3922 2.4921 2.3622 1.2898 1.2898 1.1254 1.1254 1.0803 0.9754 0.8297
0.8297 0.4227 0.4227 0.6863 0.5430 0.5430 0.4330 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78033.30365077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02466758
PAW double counting = 82335.58977775 -81939.03904738
entropy T*S EENTRO = 0.14490916
eigenvalues EBANDS = -5201.58516808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27724886 eV
energy without entropy = -846.42215802 energy(sigma->0) = -846.32555191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1444995E-02 (-0.5698269E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6906809 magnetization
Broyden mixing:
rms(total) = 0.48721E-02 rms(broyden)= 0.48577E-02
rms(prec ) = 0.65549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
4.5918 2.7031 2.3408 1.7893 1.1637 1.1637 1.1256 1.1256 0.7943 0.7943
0.8361 0.8361 0.8215 0.4227 0.4227 0.5331 0.5331 0.4265 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78036.66512156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03068264
PAW double counting = 82343.01127102 -81946.45977694
entropy T*S EENTRO = 0.14683513
eigenvalues EBANDS = -5198.23384701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27869386 eV
energy without entropy = -846.42552898 energy(sigma->0) = -846.32763890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.8048197E-03 (-0.1772435E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6903599 magnetization
Broyden mixing:
rms(total) = 0.32639E-02 rms(broyden)= 0.32582E-02
rms(prec ) = 0.41556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
5.7987 2.8753 2.4302 1.7490 1.2028 1.2028 1.1459 1.1459 1.1392 1.0043
0.7401 0.7401 0.4227 0.4227 0.7061 0.7061 0.5449 0.5449 0.4297 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78037.62243247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03310115
PAW double counting = 82347.39432032 -81950.84650775
entropy T*S EENTRO = 0.14615386
eigenvalues EBANDS = -5197.27539666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27949867 eV
energy without entropy = -846.42565254 energy(sigma->0) = -846.32821663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.6468591E-03 (-0.8305532E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6900200 magnetization
Broyden mixing:
rms(total) = 0.28974E-02 rms(broyden)= 0.28947E-02
rms(prec ) = 0.34280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
6.1567 2.7444 2.1719 2.1719 1.1963 1.1963 1.3026 1.3026 1.0452 1.0452
0.7180 0.7180 0.7413 0.7413 0.7573 0.4227 0.4227 0.5233 0.5233 0.4275
0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78038.82687119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03564425
PAW double counting = 82350.67101543 -81954.12493496
entropy T*S EENTRO = 0.14605769
eigenvalues EBANDS = -5196.07231963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28014553 eV
energy without entropy = -846.42620322 energy(sigma->0) = -846.32883143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.1525284E-03 (-0.4253616E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6901794 magnetization
Broyden mixing:
rms(total) = 0.14605E-02 rms(broyden)= 0.14202E-02
rms(prec ) = 0.16821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
6.6212 2.8649 2.2516 2.1147 1.4836 1.4836 1.1765 1.1765 0.9908 0.9908
0.8843 0.8843 0.7161 0.7161 0.7178 0.7178 0.4227 0.4227 0.5227 0.5227
0.4273 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78038.88474565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03439846
PAW double counting = 82347.44549140 -81950.89890385
entropy T*S EENTRO = 0.14599394
eigenvalues EBANDS = -5196.01379524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28029806 eV
energy without entropy = -846.42629200 energy(sigma->0) = -846.32896271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1605354E-03 (-0.2026379E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6903605 magnetization
Broyden mixing:
rms(total) = 0.22402E-02 rms(broyden)= 0.22336E-02
rms(prec ) = 0.26253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
7.0162 3.0110 2.5176 2.0569 2.0569 1.2100 1.2100 1.1168 1.1168 1.0556
1.0556 0.8777 0.7610 0.7610 0.7300 0.7300 0.4227 0.4227 0.6827 0.5280
0.5280 0.4277 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78039.03350937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03347135
PAW double counting = 82347.88318169 -81951.33686563
entropy T*S EENTRO = 0.14595060
eigenvalues EBANDS = -5195.86395012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28045860 eV
energy without entropy = -846.42640920 energy(sigma->0) = -846.32910880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6221989E-04 (-0.1323933E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6903455 magnetization
Broyden mixing:
rms(total) = 0.13242E-02 rms(broyden)= 0.13182E-02
rms(prec ) = 0.16161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
7.4533 3.1471 2.5171 2.3569 2.3569 1.2124 1.2124 1.1312 1.1312 1.0973
1.0973 1.0593 0.7613 0.7613 0.7801 0.7801 0.7323 0.7323 0.4227 0.4227
0.5251 0.5251 0.4276 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78039.20188639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03362229
PAW double counting = 82348.56562618 -81952.01936533
entropy T*S EENTRO = 0.14611674
eigenvalues EBANDS = -5195.69589720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28052082 eV
energy without entropy = -846.42663756 energy(sigma->0) = -846.32922640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4532903E-04 (-0.5454916E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6903257 magnetization
Broyden mixing:
rms(total) = 0.71321E-03 rms(broyden)= 0.70906E-03
rms(prec ) = 0.81424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
7.7680 3.0130 2.7237 2.4755 2.4755 1.1939 1.1939 1.3136 1.3136 1.0149
1.0149 1.0954 1.0954 0.7621 0.7621 0.7275 0.7275 0.4227 0.4227 0.6988
0.6988 0.5257 0.5257 0.4276 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78039.22934181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03369576
PAW double counting = 82347.81332743 -81951.26709968
entropy T*S EENTRO = 0.14612407
eigenvalues EBANDS = -5195.66853479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28056615 eV
energy without entropy = -846.42669022 energy(sigma->0) = -846.32927417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1637090E-04 (-0.8702533E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6902732 magnetization
Broyden mixing:
rms(total) = 0.71769E-03 rms(broyden)= 0.70532E-03
rms(prec ) = 0.86967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
7.7295 3.2319 2.6837 2.2997 2.2997 1.2028 1.2028 1.3104 1.3104 1.3301
0.9809 0.9809 1.0316 0.7646 0.7646 0.7257 0.7257 0.4227 0.4227 0.3217
0.7204 0.4276 0.5243 0.5243 0.6236 0.6236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78039.29459923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03402488
PAW double counting = 82347.70424127 -81951.15791808
entropy T*S EENTRO = 0.14615962
eigenvalues EBANDS = -5195.60375384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28058252 eV
energy without entropy = -846.42674214 energy(sigma->0) = -846.32930239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2658657E-05 (-0.3768458E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6902732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.17409189
-Hartree energ DENC = -78039.25401823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03396324
PAW double counting = 82347.72215869 -81951.17582882
entropy T*S EENTRO = 0.14607841
eigenvalues EBANDS = -5195.64420133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28058518 eV
energy without entropy = -846.42666358 energy(sigma->0) = -846.32927798
--------------------------------------------------------------------------------------------------------
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 -90.0952 2 -90.1144 3 -90.0642 4 -89.9102 5 -89.9598
6 -90.1020 7 -90.2973 8 -90.0337 9 -90.0659 10 -89.7951
11 -89.9099 12 -90.2323 13 -90.1001 14 -90.1215 15 -90.2383
16 -90.0701 17 -91.0044 18 -89.9136 19 -90.2172 20 -90.0667
21 -90.2756 22 -90.0291 23 -89.9923 24 -90.4307 25 -89.9149
26 -90.3725 27 -90.0776 28 -91.1114 29 -90.6090 30 -90.4413
31 -90.3305 32 -75.4627 33 -76.1038 34 -75.9863 35 -75.9982
36 -76.4567 37 -75.9321 38 -75.9800 39 -75.6695 40 -75.9800
41 -76.1352 42 -76.0007 43 -75.7182 44 -75.9733 45 -76.1950
46 -75.9411 47 -76.4899 48 -75.4450 49 -75.9208 50 -75.9408
51 -76.0066 52 -76.4439 53 -76.0431 54 -75.9989 55 -76.0963
56 -75.9873 57 -76.1401 58 -75.9970 59 -76.1938 60 -75.9332
61 -75.8963 62 -76.3652 63 -75.4514 64 -76.2947 65 -75.9438
66 -76.7347 67 -76.4878 68 -76.2252 69 -75.9394 70 -76.3941
71 -75.9973 72 -76.1995 73 -75.9914 74 -76.3594 75 -76.0231
76 -76.5651 77 -76.0748 78 -76.1717 79 -75.4486 80 -75.9085
81 -75.9229 82 -76.4499 83 -76.4934 84 -76.0135 85 -75.9707
86 -76.7351 87 -76.0069 88 -76.3337 89 -76.0033 90 -76.2410
91 -75.9523 92 -75.7372 93 -75.9720 94 -76.0839 95 -76.1226
96 -76.3178 97 -76.0399 98 -76.1771 99 -75.7852 100 -75.7838
101 -76.1117 102 -38.9422 103 -40.6864 104 -38.9558 105 -40.6668
106 -38.9242 107 -40.7108 108 -38.9420 109 -40.7186 110 -40.3041
111 -40.1770 112 -40.3906 113 -40.0244 114 -39.9474 115 -40.0916
116 -40.5756 117 -40.1721
E-fermi : -2.2949 XC(G=0): -6.1310 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2308 2.00000
2 -21.6913 2.00000
3 -21.6579 2.00000
4 -21.5386 2.00000
5 -21.4989 2.00000
6 -21.4052 2.00000
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191 -4.4991 2.00000
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195 -4.3955 2.00000
196 -4.3802 2.00000
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199 -4.3182 2.00000
200 -4.2756 2.00000
201 -4.2449 2.00000
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203 -4.1800 2.00000
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206 -4.1275 2.00000
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234 -3.5158 2.00000
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236 -3.4479 2.00000
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240 -3.3630 2.00000
241 -3.3561 2.00000
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244 -3.2765 2.00000
245 -3.2537 2.00000
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247 -3.1804 2.00000
248 -3.1717 2.00000
249 -3.1571 2.00000
250 -3.1443 2.00000
251 -3.1235 2.00000
252 -3.1053 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57465.86145 57432.20190-68865.07782 -16.76948 300.33086 -142.40531
Hartree 67572.53658 67208.70659-56741.90590 23.25828 303.64668 -35.59009
E(xc) -2611.19258 -2609.45541 -2610.87780 0.80403 -0.14001 -0.33692
Local ************************117720.41186 16.03506 -609.28763 135.43245
n-local -804.53825 -796.16758 -779.84893 -10.02989 -1.42253 -4.23104
augment 337.25616 331.51567 328.78496 -0.22468 0.47353 3.10713
Kinetic 10560.21093 10467.82284 10424.53245 -5.51895 6.03344 46.71116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2231320 -26.0535531 -40.3839745 7.5543632 -0.3656566 2.6873766
in kB -11.6845752 -18.7648537 -29.0862199 5.4409669 -0.2633611 1.9355605
external PRESSURE = -19.8452162 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.971E+02 -.778E+02 0.473E+02 0.796E-12 -.398E-12 -.102E-11 0.971E+02 0.779E+02 -.474E+02 0.109E-02 -.564E-02 0.152E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.038045 0.058137 0.015650
3.59852 1.21201 7.19910 -0.078363 -0.056389 0.026968
2.96651 0.87648 14.28389 -0.210526 -0.102322 -0.137851
0.93550 3.87752 3.50982 -0.019370 -0.009693 0.087531
0.86725 3.72603 10.84013 -0.121144 0.330053 -0.620114
3.38170 3.61775 5.35951 0.013764 0.011258 0.066041
3.34011 3.41410 12.58843 -0.068658 -0.128091 -0.025922
1.21249 6.15458 8.95201 -0.050497 -0.134101 0.102840
3.65594 6.08705 7.18763 0.003334 0.018110 0.113212
3.11002 5.81003 14.40359 -0.069440 -0.146533 0.351121
1.06302 8.73520 3.43736 0.013556 -0.007976 0.091079
0.81718 8.54004 10.86348 0.212540 -0.100089 -0.130040
3.46113 8.49872 5.35635 -0.002074 -0.046978 0.089067
3.32632 8.19448 12.62672 0.006861 0.245900 -0.014060
6.04509 1.69179 9.06343 0.069357 -0.093200 -0.248585
8.42924 0.96791 7.22369 0.089832 -0.005184 -0.009113
7.90127 1.19921 14.45975 0.158755 0.035255 0.090016
5.77098 3.59982 3.48316 0.013700 0.023800 0.072646
5.80366 4.14238 10.80307 -0.136019 0.871348 -0.241885
8.20936 3.39079 5.37960 0.035400 -0.001818 0.099627
8.12468 3.44510 12.56201 0.107798 0.008782 0.013997
6.11699 6.61877 9.02632 -0.040046 -0.062531 0.083246
8.49158 5.89577 7.15046 0.006977 0.031553 0.081287
7.91020 6.40329 15.29564 -0.469961 -0.081021 0.323593
5.84218 8.47711 3.46119 0.001846 0.014237 0.080653
5.70641 9.01642 10.85556 0.466698 -0.687441 0.603897
8.30775 8.28976 5.30811 0.004863 -0.008596 0.122563
8.15016 8.32719 12.78091 -0.029186 0.266100 -0.173481
9.38899 3.78264 15.24688 0.075233 -0.184111 0.069893
5.27055 2.18478 15.27320 -0.147248 0.422842 0.489904
5.78094 4.91894 16.85798 0.039495 0.103365 -0.640528
0.65333 0.17188 2.42458 -0.009340 -0.011953 -0.032664
0.74994 0.30361 10.27605 -0.110436 -0.008541 -0.052070
2.89341 2.36961 6.29161 -0.000921 0.040089 -0.019070
2.95827 1.84243 12.96067 0.031027 0.162175 -0.154123
1.46045 2.64167 2.52413 0.009441 0.007813 -0.042737
1.47769 2.71859 9.72552 -0.030278 -0.097201 -0.024069
4.03057 4.79419 6.27937 0.011887 -0.107364 -0.058457
3.46841 4.29656 13.95667 -0.111967 0.077638 -0.141933
4.48867 3.03385 4.31613 0.055244 -0.022266 -0.048023
4.32554 3.67707 11.26406 -0.490035 -0.645580 1.329776
2.12600 4.26732 4.55778 -0.071724 0.019074 -0.051556
1.89205 3.96851 12.04200 0.059313 -0.028023 0.088719
2.56083 0.70821 8.35057 0.045638 -0.002099 -0.028396
1.47910 0.70805 14.92452 -0.184882 0.006447 0.080014
0.09234 1.43359 7.87808 -0.028450 0.022403 -0.034660
8.73142 2.25322 15.42263 0.022890 0.005781 -0.008641
0.45069 5.09392 2.57366 0.007294 -0.002450 -0.018861
0.64666 5.15975 10.10701 -0.250403 0.124763 -0.349306
2.96019 7.25541 6.28748 -0.021745 0.082603 -0.067324
3.66866 6.71883 13.17470 -0.065494 0.014402 -0.200552
1.57142 7.45479 2.50207 0.003541 -0.013064 -0.034084
1.35941 7.60751 9.65855 -0.034724 0.087309 0.031478
4.06550 9.69238 6.28906 0.019598 -0.062945 -0.040693
3.63981 9.21026 13.86438 0.066749 -0.218943 -0.194381
4.59993 7.91068 4.35144 0.056739 0.007293 -0.042641
4.24174 8.50351 11.33393 0.299461 0.160536 -0.303411
2.23129 9.13437 4.50555 -0.067610 0.021256 -0.052709
1.77767 8.43156 12.17215 0.121016 0.005217 0.147618
2.65578 5.64968 8.40041 0.033300 0.019589 -0.056614
0.23574 6.28246 7.66394 0.001656 0.042834 -0.057555
8.97394 5.25528 15.89290 0.240339 -0.018514 0.169403
5.39286 9.64919 2.45196 0.025952 -0.019022 -0.026913
5.56414 0.80571 10.34677 0.077817 -0.058820 0.269587
7.92117 1.92295 6.01240 -0.027148 0.063432 -0.026221
7.62510 1.95405 13.03020 -0.085654 0.070723 -0.061681
6.29447 2.33133 2.54012 -0.008577 -0.006108 -0.032240
6.37552 3.18754 9.61375 0.059173 -0.040906 0.212427
8.52188 4.35878 6.64657 -0.011613 -0.107941 -0.087962
8.94700 4.18392 13.73262 -0.057987 -0.028832 -0.218040
9.45771 3.23266 4.35854 0.092718 -0.016641 -0.078825
9.17844 3.20512 11.41567 1.151299 -0.299303 -1.751991
6.93539 3.97313 4.56129 -0.070327 0.019727 -0.051370
6.84117 4.25799 12.05654 -0.095656 0.025175 -0.053986
7.34988 0.97375 8.43341 -0.111439 0.031433 0.076862
6.48560 1.04077 15.29024 0.139467 -0.145143 0.047472
4.90850 1.83569 7.92020 0.048990 0.018103 0.064117
3.84131 1.45772 15.53122 -0.038273 0.040206 0.140718
5.35614 4.78866 2.48025 0.012793 0.009740 -0.045429
5.68422 5.66589 10.26642 -0.192852 0.022247 -0.297631
8.00619 6.80270 5.89388 -0.019106 0.074694 -0.066765
8.05622 6.99016 13.74981 0.005537 0.056013 -0.150068
6.33458 7.19421 2.52223 0.011419 0.002709 -0.030024
6.27448 8.11851 9.63065 -0.021590 0.121082 -0.047412
8.62408 9.22829 6.60010 0.000593 -0.073728 -0.062202
8.61121 9.53896 13.91722 -0.156133 -0.066568 0.083855
9.55504 8.15649 4.28762 0.094455 -0.006857 -0.073821
9.08290 8.09782 11.38952 -0.908535 0.217679 2.004211
7.03777 8.88650 4.49301 -0.087445 0.049271 -0.076618
6.71702 8.84347 12.16954 -0.054960 -0.025805 -0.023414
7.51958 6.08489 8.43223 -0.016984 -0.012367 -0.015708
6.44526 5.71293 15.53743 0.088748 -0.193229 0.332743
5.02470 6.66391 7.83341 -0.025761 0.016735 -0.070906
3.95217 5.95527 15.80438 -0.079004 -0.222624 -0.658246
5.32845 3.42258 16.32047 0.202311 -0.066289 0.095531
5.27948 2.67546 13.70284 -0.060198 0.145790 -0.177149
8.09518 7.61196 16.38582 0.294231 0.160600 0.109982
1.17542 3.57225 15.76043 -0.110416 0.028290 -0.024187
1.57574 6.31946 14.64956 0.026139 0.030778 -0.112552
6.98596 4.53212 17.95176 0.147243 -0.105432 -0.078742
4.77107 5.73502 17.92846 -0.233322 -0.187333 -0.983260
0.96103 1.11568 2.52083 -0.000882 -0.004060 0.005141
1.90207 2.92574 1.70741 0.006649 -0.012233 0.018741
0.89076 5.98822 2.57460 -0.000967 -0.008789 0.010526
2.00258 7.70348 1.66802 0.000790 -0.009957 0.034417
5.72800 0.84158 2.53904 0.001358 -0.013935 -0.012719
6.67070 2.59686 1.68494 0.001144 -0.006144 0.023059
5.73064 5.71084 2.54542 0.005743 -0.007222 0.007573
6.72419 7.44694 1.66909 0.007659 -0.013480 0.030272
5.97083 2.23259 13.16417 0.038950 -0.020584 -0.044789
0.79326 0.15499 14.49817 0.058737 0.044570 0.014733
7.49353 8.36647 16.28905 -0.029238 0.087989 0.045824
1.43794 2.62602 15.78878 -0.043210 0.103442 -0.008563
1.08501 5.99815 15.42828 0.033313 -0.009055 -0.007067
7.74802 5.13033 17.98383 0.162570 0.040707 -0.031214
5.09293 5.71100 18.82076 0.520601 -0.127905 1.133271
3.64446 6.40412 16.60311 -0.215685 0.182229 0.160922
-----------------------------------------------------------------------------------
total drift: 0.026276 0.015816 0.053485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2805851764 eV
energy without entropy= -846.4266635818 energy(sigma->0) = -846.32927798
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.995 0.512 2.139
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.606 0.925 0.469 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.988 0.504 2.121
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.626 0.993 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.941 0.466 2.027
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.426 1.907
29 0.623 0.957 0.476 2.056
30 0.623 0.969 0.492 2.084
31 0.605 0.904 0.437 1.947
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.001 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.238 2.972 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
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 2.995 0.006 4.239
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 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.959 0.006 4.205
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 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
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 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.978 0.008 4.229
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 4.236
82 1.228 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.943 0.005 4.181
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.978 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.239 2.964 0.006 4.209
93 1.230 3.008 0.005 4.243
94 1.239 2.991 0.009 4.240
95 1.226 2.991 0.004 4.221
96 1.246 2.983 0.011 4.240
97 1.243 2.959 0.011 4.213
98 1.245 2.954 0.011 4.210
99 1.242 2.964 0.010 4.216
100 1.246 2.945 0.011 4.202
101 1.248 2.958 0.012 4.217
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 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.162 0.006 0.000 0.169
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.12 239.29 16.08 363.49
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1060.913
User time (sec): 846.729
System time (sec): 214.184
Elapsed time (sec): 1061.228
Maximum memory used (kb): 949704.
Average memory used (kb): N/A
Minor page faults: 353035
Major page faults: 0
Voluntary context switches: 25478