iterations/neb0_image07_iter82_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 04:14:48
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.594 0.613- 39 1.61 99 1.63 51 1.63 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 0.842 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 0.809 0.125 0.618- 66 1.65 76 1.65 47 1.65 86 1.67
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 0.354 0.536- 72 1.58 74 1.61 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.662 0.654- 92 1.63 97 1.65 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.63 82 1.65 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.538 0.226 0.653- 95 1.60 78 1.63 96 1.66 76 1.67
31 0.597 0.504 0.719- 95 1.64 92 1.66 101 1.68 100 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.186 0.551- 3 1.65 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.351 0.439 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.149 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 0.233 0.659- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.371 0.687 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.63 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.869 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.543 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.780 0.203 0.557- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.61 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.663 0.109 0.654- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.720 0.587- 28 1.65 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.980 0.595- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.63 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.591 0.665- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.673- 117 0.96 10 1.64
95 0.551 0.350 0.698- 30 1.60 31 1.64
96 0.539 0.278 0.585- 110 0.98 30 1.66
97 0.839 0.787 0.700- 112 0.97 24 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.651 0.625- 114 0.98 10 1.63
100 0.725 0.467 0.765- 115 0.97 31 1.69
101 0.490 0.579 0.766- 116 0.97 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.232 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.775 0.863 0.698- 97 0.97
113 0.149 0.274 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.98
115 0.804 0.529 0.764- 100 0.97
116 0.531 0.582 0.803- 101 0.97
117 0.370 0.653 0.706- 94 0.96
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
0.301925480 0.088785770 0.608963240
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342493140 0.347789620 0.536579980
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.315964790 0.594133050 0.613355890
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340582260 0.841742750 0.538746140
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.808694110 0.125364810 0.618140130
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833845330 0.354166920 0.536160560
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813282960 0.661594010 0.654073330
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835357670 0.856525530 0.545592770
0.963296280 0.390220220 0.650938920
0.537945290 0.226465800 0.652768990
0.596925910 0.504098910 0.719155550
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303427230 0.185974790 0.551474810
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.350672800 0.438861530 0.594746820
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193876080 0.405564690 0.513987580
0.262802610 0.072679470 0.356440280
0.149379980 0.072705690 0.636787220
0.009476160 0.147120430 0.336272340
0.896264140 0.232907030 0.658716210
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371229430 0.687432890 0.560120840
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373724000 0.943708780 0.591996440
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181791290 0.869045880 0.519863150
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923865500 0.543191220 0.678711370
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780072510 0.202877250 0.556891160
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917187630 0.430495890 0.586096950
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701937100 0.437747140 0.514363890
0.754273190 0.099930330 0.359976310
0.663402230 0.109053630 0.653564960
0.503729170 0.188385610 0.338070050
0.389860150 0.153326560 0.662541140
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826080690 0.720033360 0.587388940
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879262210 0.979788220 0.595153870
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688691940 0.907721100 0.519346030
0.771688900 0.624455430 0.359925960
0.664054980 0.591205590 0.665013110
0.515654500 0.683876040 0.334365410
0.404594290 0.606095760 0.672590290
0.550980260 0.350251070 0.697619510
0.539306460 0.278011040 0.585380970
0.839349950 0.786827110 0.700068130
0.120028900 0.370315750 0.672862580
0.160935000 0.650603590 0.625014320
0.725256340 0.466858410 0.764879050
0.489819380 0.578992630 0.765620370
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
0.610673940 0.232032280 0.562768130
0.078977480 0.015576860 0.619024990
0.774747570 0.862983650 0.698163590
0.148598650 0.273954340 0.674097500
0.112221880 0.615616700 0.658446160
0.803592060 0.528893380 0.764032900
0.531146640 0.581516110 0.803109290
0.369904880 0.652976890 0.705867860
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
0.30192548 0.08878577 0.60896324
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34249314 0.34778962 0.53657998
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31596479 0.59413305 0.61335589
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34058226 0.84174275 0.53874614
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80869411 0.12536481 0.61814013
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83384533 0.35416692 0.53616056
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81328296 0.66159401 0.65407333
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83535767 0.85652553 0.54559277
0.96329628 0.39022022 0.65093892
0.53794529 0.22646580 0.65276899
0.59692591 0.50409891 0.71915555
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30342723 0.18597479 0.55147481
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35067280 0.43886153 0.59474682
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19387608 0.40556469 0.51398758
0.26280261 0.07267947 0.35644028
0.14937998 0.07270569 0.63678722
0.00947616 0.14712043 0.33627234
0.89626414 0.23290703 0.65871621
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37122943 0.68743289 0.56012084
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37372400 0.94370878 0.59199644
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18179129 0.86904588 0.51986315
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92386550 0.54319122 0.67871137
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78007251 0.20287725 0.55689116
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91718763 0.43049589 0.58609695
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70193710 0.43774714 0.51436389
0.75427319 0.09993033 0.35997631
0.66340223 0.10905363 0.65356496
0.50372917 0.18838561 0.33807005
0.38986015 0.15332656 0.66254114
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82608069 0.72003336 0.58738894
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87926221 0.97978822 0.59515387
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68869194 0.90772110 0.51934603
0.77168890 0.62445543 0.35992596
0.66405498 0.59120559 0.66501311
0.51565450 0.68387604 0.33436541
0.40459429 0.60609576 0.67259029
0.55098026 0.35025107 0.69761951
0.53930646 0.27801104 0.58538097
0.83934995 0.78682711 0.70006813
0.12002890 0.37031575 0.67286258
0.16093500 0.65060359 0.62501432
0.72525634 0.46685841 0.76487905
0.48981938 0.57899263 0.76562037
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
0.61067394 0.23203228 0.56276813
0.07897748 0.01557686 0.61902499
0.77474757 0.86298365 0.69816359
0.14859865 0.27395434 0.67409750
0.11222188 0.61561670 0.65844616
0.80359206 0.52889338 0.76403290
0.53114664 0.58151611 0.80310929
0.36990488 0.65297689 0.70586786
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94205849 0.86515695 14.26659592
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33736275 3.38897335 12.57082407
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.07886202 5.78942256 14.36950552
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31874253 8.20221071 12.62157217
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88017419 1.22159483 14.48158916
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12525573 3.45111580 12.56099803
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92488941 6.44678374 15.32342067
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13999245 8.34625885 12.78197283
9.38666721 3.80243069 15.24998872
5.24191105 2.20675522 15.29286301
5.81663708 4.91210109 16.84814610
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95669203 1.81219787 12.91977538
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.41706798 4.27640718 13.93353818
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88919056 3.95195212 12.04153655
2.56083273 0.70821201 8.35056882
1.45560633 0.70846751 14.91844722
0.09233874 1.43358855 7.87808077
8.73348458 2.26952063 15.43219258
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61737836 6.69856606 13.12233180
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64168625 9.19580034 13.86910316
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77143250 8.46826115 12.17918752
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00244107 5.29302907 15.90063279
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60127616 1.97690084 13.04666789
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93736977 4.19488971 13.73089179
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83989972 4.26554821 12.05035262
7.34987933 0.97375311 8.43340980
6.46440362 1.06265347 15.31151074
4.90849823 1.83568967 7.92019695
3.79892206 1.49406307 15.52180181
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04959459 7.01623547 13.76116012
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56781234 9.54736995 13.94307442
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71083464 8.84512487 12.16707260
7.51958358 6.08489354 8.43223021
6.47076422 5.76089645 15.57971434
5.02470246 6.66390697 7.83340583
3.94249623 5.90599104 15.75723009
5.36892797 3.41295851 16.34360664
5.25517472 2.70902854 13.71411804
8.17889450 7.66709514 16.40097213
1.16960001 3.60847517 15.76360921
1.56820214 6.33968957 14.64263548
7.06712986 4.54921774 17.91934162
4.77295678 5.64188946 17.93670903
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
5.95060229 2.26099679 13.18435166
0.76958184 0.15178591 14.50231938
7.54938824 8.40918884 16.35635317
1.44799280 2.66949875 15.79254052
1.09352591 5.99876612 15.42586593
7.83045818 5.15370634 17.89951829
5.17566283 5.66647906 18.81498745
3.60447152 6.36281577 16.53684635
--------------------------------------------------------------------------------------------------------
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 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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) : 0.4237725E+04 (-0.2386335E+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 = 46031.19483810
-Hartree energ DENC = -76137.79317162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05395765
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01798869
eigenvalues EBANDS = -1928.77262947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.72492237 eV
energy without entropy = 4237.74291106 energy(sigma->0) = 4237.73091860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4666713E+04 (-0.4568832E+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 = 46031.19483810
-Hartree energ DENC = -76137.79317162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05395765
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01442153
eigenvalues EBANDS = -6595.51822164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.98825958 eV
energy without entropy = -429.00268111 energy(sigma->0) = -428.99306676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138091E+03 (-0.5115977E+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 = 46031.19483810
-Hartree energ DENC = -76137.79317162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05395765
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06629861
eigenvalues EBANDS = -7109.37917887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79733974 eV
energy without entropy = -942.86363834 energy(sigma->0) = -942.81943927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223246E+02 (-0.1218727E+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 = 46031.19483810
-Hartree energ DENC = -76137.79317162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05395765
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07286397
eigenvalues EBANDS = -7121.61820657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02980208 eV
energy without entropy = -955.10266604 energy(sigma->0) = -955.05409007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4006589E+00 (-0.4001184E+00)
number of electron 560.0000053 magnetization
augmentation part 51.8922456 magnetization
Broyden mixing:
rms(total) = 0.81191E+01 rms(broyden)= 0.81135E+01
rms(prec ) = 0.84313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -76137.79317162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05395765
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07102062
eigenvalues EBANDS = -7122.01702212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43046096 eV
energy without entropy = -955.50148159 energy(sigma->0) = -955.45413451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080534E+03 (-0.4706063E+02)
number of electron 560.0000046 magnetization
augmentation part 42.2535073 magnetization
Broyden mixing:
rms(total) = 0.37599E+01 rms(broyden)= 0.37576E+01
rms(prec ) = 0.37934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77458.89180413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.88497799
PAW double counting = 45868.41218007 -45471.77285423
entropy T*S EENTRO = 0.11555987
eigenvalues EBANDS = -5753.03713098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.37706232 eV
energy without entropy = -847.49262219 energy(sigma->0) = -847.41558227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4827264E+00 (-0.1480655E+01)
number of electron 560.0000046 magnetization
augmentation part 41.5678100 magnetization
Broyden mixing:
rms(total) = 0.14679E+01 rms(broyden)= 0.14677E+01
rms(prec ) = 0.14962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.2809 1.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77677.09333750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01625638
PAW double counting = 65446.30074954 -65049.34693776
entropy T*S EENTRO = 0.01454678
eigenvalues EBANDS = -5545.69762247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89433594 eV
energy without entropy = -846.90888272 energy(sigma->0) = -846.89918487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3503898E+00 (-0.1075285E+00)
number of electron 560.0000047 magnetization
augmentation part 41.7720199 magnetization
Broyden mixing:
rms(total) = 0.59089E+00 rms(broyden)= 0.59087E+00
rms(prec ) = 0.60897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0919 1.0919 2.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77782.09122860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06131038
PAW double counting = 75650.91387170 -75253.98262139
entropy T*S EENTRO = 0.01367516
eigenvalues EBANDS = -5444.37096244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54394611 eV
energy without entropy = -846.55762127 energy(sigma->0) = -846.54850450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7534012E-01 (-0.4883599E-01)
number of electron 560.0000046 magnetization
augmentation part 41.7097931 magnetization
Broyden mixing:
rms(total) = 0.10237E+00 rms(broyden)= 0.10222E+00
rms(prec ) = 0.11811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.5128 1.2556 0.9683 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77913.59594031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83865974
PAW double counting = 83307.08622567 -82910.70946272
entropy T*S EENTRO = 0.03869357
eigenvalues EBANDS = -5318.03879103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46860599 eV
energy without entropy = -846.50729956 energy(sigma->0) = -846.48150385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.1046424E-01 (-0.8465425E-02)
number of electron 560.0000043 magnetization
augmentation part 41.6689415 magnetization
Broyden mixing:
rms(total) = 0.16137E+00 rms(broyden)= 0.16053E+00
rms(prec ) = 0.18347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
2.5169 1.3346 1.0160 1.0160 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77941.26876304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36258479
PAW double counting = 82950.90527964 -82554.51777094
entropy T*S EENTRO = 0.09818652
eigenvalues EBANDS = -5290.94966782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45814175 eV
energy without entropy = -846.55632827 energy(sigma->0) = -846.49087059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.2923924E-01 (-0.2318438E-02)
number of electron 560.0000045 magnetization
augmentation part 41.6724692 magnetization
Broyden mixing:
rms(total) = 0.82102E-01 rms(broyden)= 0.81213E-01
rms(prec ) = 0.10090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.5276 1.4128 1.0041 1.0041 0.4083 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77943.52966142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42994368
PAW double counting = 82861.41261697 -82465.00220677
entropy T*S EENTRO = 0.10021302
eigenvalues EBANDS = -5288.75181709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42890252 eV
energy without entropy = -846.52911554 energy(sigma->0) = -846.46230686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3108466E-02 (-0.1534182E-02)
number of electron 560.0000046 magnetization
augmentation part 41.6744452 magnetization
Broyden mixing:
rms(total) = 0.80076E-01 rms(broyden)= 0.79708E-01
rms(prec ) = 0.90955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
2.5407 1.4667 0.9910 0.8408 0.8408 0.3247 0.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77948.49226465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47480531
PAW double counting = 82797.89466544 -82401.46306496
entropy T*S EENTRO = 0.10892484
eigenvalues EBANDS = -5283.86086913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42579405 eV
energy without entropy = -846.53471889 energy(sigma->0) = -846.46210233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.6918696E-02 (-0.1261041E-02)
number of electron 560.0000045 magnetization
augmentation part 41.6779503 magnetization
Broyden mixing:
rms(total) = 0.51378E-01 rms(broyden)= 0.51275E-01
rms(prec ) = 0.61675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
2.5735 1.6725 1.0582 1.0582 1.0271 0.5859 0.2827 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77959.42903422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55482439
PAW double counting = 82658.11173458 -82261.63578986
entropy T*S EENTRO = 0.11447961
eigenvalues EBANDS = -5273.04709895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41887536 eV
energy without entropy = -846.53335496 energy(sigma->0) = -846.45703522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.5605109E-02 (-0.1969096E-02)
number of electron 560.0000046 magnetization
augmentation part 41.6801390 magnetization
Broyden mixing:
rms(total) = 0.62705E-01 rms(broyden)= 0.62560E-01
rms(prec ) = 0.75150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
2.5952 2.3911 1.0821 1.0821 0.9352 0.9352 0.5615 0.2799 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77975.83028368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67895625
PAW double counting = 82476.28318735 -82079.75280507
entropy T*S EENTRO = 0.12651611
eigenvalues EBANDS = -5256.83085031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41327025 eV
energy without entropy = -846.53978636 energy(sigma->0) = -846.45544228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5220979E-02 (-0.1354442E-02)
number of electron 560.0000045 magnetization
augmentation part 41.6770074 magnetization
Broyden mixing:
rms(total) = 0.49232E-01 rms(broyden)= 0.49204E-01
rms(prec ) = 0.59196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
2.5765 2.3766 1.0222 1.0222 1.0605 1.0605 0.7483 0.4886 0.2782 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77994.12526377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79336853
PAW double counting = 82296.93781596 -81900.36233845
entropy T*S EENTRO = 0.13536089
eigenvalues EBANDS = -5238.69900151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40804927 eV
energy without entropy = -846.54341016 energy(sigma->0) = -846.45316956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.8832282E-03 (-0.6951863E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6774271 magnetization
Broyden mixing:
rms(total) = 0.33262E-01 rms(broyden)= 0.33214E-01
rms(prec ) = 0.40867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
2.5773 2.3410 1.2277 1.2277 1.0603 1.0603 0.6128 0.5916 0.4362 0.2786
0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -77998.28238829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80625278
PAW double counting = 82303.78396193 -81907.20496038
entropy T*S EENTRO = 0.13412914
eigenvalues EBANDS = -5234.55617030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40716604 eV
energy without entropy = -846.54129518 energy(sigma->0) = -846.45187575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2421643E-03 (-0.2538935E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6774652 magnetization
Broyden mixing:
rms(total) = 0.13921E-01 rms(broyden)= 0.13761E-01
rms(prec ) = 0.20239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
2.5252 2.3584 1.4082 1.4082 1.0819 1.0819 0.8531 0.8531 0.4593 0.4593
0.2782 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78003.54573368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82564193
PAW double counting = 82317.42609008 -81920.84296247
entropy T*S EENTRO = 0.13432534
eigenvalues EBANDS = -5229.31677850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40740820 eV
energy without entropy = -846.54173354 energy(sigma->0) = -846.45218332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.2072937E-02 (-0.2659024E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6766648 magnetization
Broyden mixing:
rms(total) = 0.18268E-01 rms(broyden)= 0.18103E-01
rms(prec ) = 0.23263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.9333 2.7239 2.0034 1.1461 1.0655 1.0655 0.9519 0.9519 0.7604 0.5024
0.4288 0.2784 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78012.97755798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86010586
PAW double counting = 82329.68502146 -81933.09517030
entropy T*S EENTRO = 0.13701224
eigenvalues EBANDS = -5219.93090152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40948114 eV
energy without entropy = -846.54649338 energy(sigma->0) = -846.45515189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2977694E-02 (-0.2479186E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6768472 magnetization
Broyden mixing:
rms(total) = 0.12024E-01 rms(broyden)= 0.11993E-01
rms(prec ) = 0.14461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
3.3809 2.6023 1.5386 1.5386 1.1506 1.1506 0.8403 0.8403 0.8041 0.8041
0.5306 0.4162 0.2784 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78022.69855049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89082949
PAW double counting = 82328.43378662 -81931.83659492
entropy T*S EENTRO = 0.14096137
eigenvalues EBANDS = -5210.25489999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41245883 eV
energy without entropy = -846.55342020 energy(sigma->0) = -846.45944596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1384202E-02 (-0.1044370E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6763706 magnetization
Broyden mixing:
rms(total) = 0.69511E-02 rms(broyden)= 0.69268E-02
rms(prec ) = 0.87938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
3.5643 2.5946 1.6227 1.6227 1.2076 1.2076 0.7461 0.7461 0.8792 0.8792
0.7334 0.5071 0.4251 0.2784 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78025.68773438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90196475
PAW double counting = 82325.75661425 -81929.15880594
entropy T*S EENTRO = 0.14162472
eigenvalues EBANDS = -5207.27951553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41384304 eV
energy without entropy = -846.55546776 energy(sigma->0) = -846.46105128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1670036E-02 (-0.2488776E-04)
number of electron 560.0000045 magnetization
augmentation part 41.6764946 magnetization
Broyden mixing:
rms(total) = 0.45275E-02 rms(broyden)= 0.45127E-02
rms(prec ) = 0.62363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
4.0938 2.5847 2.0245 2.0245 1.1916 1.1916 0.9758 0.9758 0.8371 0.8371
0.8551 0.6865 0.5287 0.4214 0.2784 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78028.43893604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90601654
PAW double counting = 82336.45549816 -81939.85758464
entropy T*S EENTRO = 0.14191045
eigenvalues EBANDS = -5204.53442662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41551307 eV
energy without entropy = -846.55742352 energy(sigma->0) = -846.46281655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.2065886E-02 (-0.2214703E-04)
number of electron 560.0000045 magnetization
augmentation part 41.6762677 magnetization
Broyden mixing:
rms(total) = 0.27866E-02 rms(broyden)= 0.27709E-02
rms(prec ) = 0.36065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
5.3299 2.4710 2.4710 1.5903 1.5903 1.0921 1.0921 1.0283 1.0283 0.8276
0.8276 0.7608 0.6718 0.5338 0.4214 0.2784 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78031.72348159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91071951
PAW double counting = 82350.03749069 -81953.44097457
entropy T*S EENTRO = 0.14209354
eigenvalues EBANDS = -5201.25543564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41757896 eV
energy without entropy = -846.55967250 energy(sigma->0) = -846.46494347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1152944E-02 (-0.1723163E-04)
number of electron 560.0000045 magnetization
augmentation part 41.6763490 magnetization
Broyden mixing:
rms(total) = 0.26530E-02 rms(broyden)= 0.26497E-02
rms(prec ) = 0.30046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
6.0493 2.6414 2.5676 1.6798 1.6798 1.1051 1.1051 1.0404 1.0404 0.8790
0.8790 0.7870 0.7870 0.5814 0.5366 0.4214 0.2784 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78033.89959434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91375172
PAW double counting = 82356.41308118 -81959.81811858
entropy T*S EENTRO = 0.14259798
eigenvalues EBANDS = -5199.08245894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41873190 eV
energy without entropy = -846.56132988 energy(sigma->0) = -846.46626456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4791685E-03 (-0.8632560E-05)
number of electron 560.0000045 magnetization
augmentation part 41.6761789 magnetization
Broyden mixing:
rms(total) = 0.16094E-02 rms(broyden)= 0.16064E-02
rms(prec ) = 0.18316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
6.1848 2.7624 2.5165 1.7048 1.7048 1.1122 1.1122 0.9055 0.9055 0.9743
0.9743 0.7222 0.7222 0.1502 0.6972 0.6667 0.2784 0.5363 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78034.63403155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91390133
PAW double counting = 82355.48818088 -81958.89475803
entropy T*S EENTRO = 0.14290394
eigenvalues EBANDS = -5198.34741673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41921107 eV
energy without entropy = -846.56211501 energy(sigma->0) = -846.46684572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1190820E-03 (-0.9700083E-06)
number of electron 560.0000045 magnetization
augmentation part 41.6760907 magnetization
Broyden mixing:
rms(total) = 0.11181E-02 rms(broyden)= 0.11177E-02
rms(prec ) = 0.13115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
6.4971 2.9239 2.5102 1.8309 1.8309 1.1388 1.1388 1.1105 1.1105 1.0415
1.0415 0.8532 0.8532 0.7701 0.7701 0.5881 0.5385 0.4214 0.2784 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78034.77155165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91404935
PAW double counting = 82355.18503131 -81958.59180558
entropy T*S EENTRO = 0.14287251
eigenvalues EBANDS = -5198.20993517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41933015 eV
energy without entropy = -846.56220266 energy(sigma->0) = -846.46695432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2183862E-03 (-0.1898766E-05)
number of electron 560.0000045 magnetization
augmentation part 41.6760423 magnetization
Broyden mixing:
rms(total) = 0.56428E-03 rms(broyden)= 0.56201E-03
rms(prec ) = 0.70162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
7.2537 3.1322 2.5221 2.0461 2.0461 1.1062 1.1062 1.1154 1.1154 1.0280
1.0280 0.8642 0.8642 0.8673 0.8673 0.1502 0.2784 0.7186 0.4214 0.5373
0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78035.00349889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91399174
PAW double counting = 82354.39560097 -81957.80221648
entropy T*S EENTRO = 0.14275676
eigenvalues EBANDS = -5197.97819173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41954854 eV
energy without entropy = -846.56230530 energy(sigma->0) = -846.46713413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9315745E-04 (-0.9175656E-06)
number of electron 560.0000045 magnetization
augmentation part 41.6760286 magnetization
Broyden mixing:
rms(total) = 0.58975E-03 rms(broyden)= 0.58938E-03
rms(prec ) = 0.66225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
7.6029 3.3835 2.4874 2.1112 2.1112 1.1177 1.1177 1.2040 1.2040 1.1075
1.1075 0.8569 0.8569 0.9501 0.9501 0.1502 0.2784 0.7312 0.7312 0.4214
0.5365 0.6129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78035.14005440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91443900
PAW double counting = 82353.73546162 -81957.14203267
entropy T*S EENTRO = 0.14271537
eigenvalues EBANDS = -5197.84217971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41964170 eV
energy without entropy = -846.56235706 energy(sigma->0) = -846.46721349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3625362E-04 (-0.3431123E-06)
number of electron 560.0000045 magnetization
augmentation part 41.6759762 magnetization
Broyden mixing:
rms(total) = 0.31564E-03 rms(broyden)= 0.31526E-03
rms(prec ) = 0.35779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
7.8507 3.5639 2.6122 2.6122 1.7707 1.7707 1.2221 1.2221 1.1148 1.1148
0.8587 0.8587 1.0707 1.0707 0.8053 0.8053 0.7934 0.7934 0.1502 0.2784
0.6054 0.5367 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78035.15212693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91472819
PAW double counting = 82352.99120025 -81956.39795425
entropy T*S EENTRO = 0.14269529
eigenvalues EBANDS = -5197.83022959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41967795 eV
energy without entropy = -846.56237324 energy(sigma->0) = -846.46724305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1954230E-04 (-0.3425180E-06)
number of electron 560.0000045 magnetization
augmentation part 41.6759982 magnetization
Broyden mixing:
rms(total) = 0.32445E-03 rms(broyden)= 0.32402E-03
rms(prec ) = 0.35609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
7.9158 3.8904 2.5873 2.4366 1.8852 1.8852 1.1660 1.1660 1.1380 1.1380
0.8599 0.8599 1.0574 1.0574 0.1502 0.2784 0.9691 0.8574 0.8574 0.7627
0.7627 0.4214 0.5366 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78035.16819465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91466841
PAW double counting = 82352.28470858 -81955.69127041
entropy T*S EENTRO = 0.14271506
eigenvalues EBANDS = -5197.81433358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41969749 eV
energy without entropy = -846.56241255 energy(sigma->0) = -846.46726918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5062109E-05 (-0.9350405E-07)
number of electron 560.0000045 magnetization
augmentation part 41.6759982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.19483810
-Hartree energ DENC = -78035.15532704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91450271
PAW double counting = 82352.56744971 -81955.97390757
entropy T*S EENTRO = 0.14266589
eigenvalues EBANDS = -5197.82709534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41970255 eV
energy without entropy = -846.56236845 energy(sigma->0) = -846.46725785
--------------------------------------------------------------------------------------------------------
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 -90.0941 2 -90.1156 3 -90.1705 4 -89.9125 5 -89.9451
6 -90.1037 7 -90.2446 8 -90.0462 9 -90.0645 10 -89.7110
11 -89.9125 12 -90.2200 13 -90.1014 14 -90.0847 15 -90.2320
16 -90.0763 17 -91.0184 18 -89.9159 19 -90.1937 20 -90.0700
21 -90.2735 22 -90.0150 23 -89.9942 24 -90.5332 25 -89.9174
26 -90.3573 27 -90.0826 28 -91.1104 29 -90.6674 30 -90.4763
31 -90.3401 32 -75.4659 33 -76.0798 34 -75.9880 35 -75.9971
36 -76.4579 37 -75.9451 38 -75.9794 39 -75.6113 40 -75.9829
41 -76.1437 42 -76.0031 43 -75.6913 44 -75.9786 45 -76.2294
46 -75.9549 47 -76.5259 48 -75.4481 49 -75.9344 50 -75.9402
51 -75.9113 52 -76.4447 53 -76.0724 54 -75.9994 55 -76.1476
56 -75.9894 57 -76.1207 58 -75.9991 59 -76.1782 60 -75.9371
61 -75.9040 62 -76.3864 63 -75.4545 64 -76.2831 65 -75.9479
66 -76.7368 67 -76.4893 68 -76.2127 69 -75.9421 70 -76.4180
71 -76.0009 72 -76.2193 73 -75.9945 74 -76.3368 75 -76.0243
76 -76.5595 77 -76.0728 78 -76.2073 79 -75.4515 80 -75.8772
81 -75.9263 82 -76.4052 83 -76.4948 84 -76.0012 85 -75.9797
86 -76.7007 87 -76.0114 88 -76.3227 89 -76.0075 90 -76.2834
91 -75.9460 92 -76.0010 93 -75.9623 94 -76.0396 95 -76.3119
96 -76.3119 97 -76.1453 98 -76.2357 99 -75.7378 100 -75.7097
101 -76.0525 102 -38.9445 103 -40.6863 104 -38.9578 105 -40.6664
106 -38.9266 107 -40.7113 108 -38.9440 109 -40.7190 110 -40.2793
111 -40.2173 112 -40.4190 113 -40.1060 114 -39.8723 115 -39.9663
116 -40.3043 117 -40.1868
E-fermi : -2.2984 XC(G=0): -6.1303 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2212 2.00000
2 -21.6905 2.00000
3 -21.6541 2.00000
4 -21.5374 2.00000
5 -21.5085 2.00000
6 -21.3967 2.00000
7 -21.3834 2.00000
8 -21.3388 2.00000
9 -21.3063 2.00000
10 -21.2834 2.00000
11 -21.2718 2.00000
12 -21.2518 2.00000
13 -21.2086 2.00000
14 -21.0980 2.00000
15 -21.0866 2.00000
16 -20.9715 2.00000
17 -20.9430 2.00000
18 -20.9214 2.00000
19 -20.8591 2.00000
20 -20.8190 2.00000
21 -20.7706 2.00000
22 -20.7623 2.00000
23 -20.7404 2.00000
24 -20.7023 2.00000
25 -20.6170 2.00000
26 -20.5402 2.00000
27 -20.4693 2.00000
28 -20.4203 2.00000
29 -20.3696 2.00000
30 -20.3293 2.00000
31 -20.3007 2.00000
32 -20.2750 2.00000
33 -20.2685 2.00000
34 -20.2154 2.00000
35 -20.1889 2.00000
36 -20.1235 2.00000
37 -20.1092 2.00000
38 -20.0847 2.00000
39 -20.0539 2.00000
40 -20.0477 2.00000
41 -20.0376 2.00000
42 -19.9705 2.00000
43 -19.9518 2.00000
44 -19.9145 2.00000
45 -19.8987 2.00000
46 -19.8420 2.00000
47 -19.8414 2.00000
48 -19.8098 2.00000
49 -19.7607 2.00000
50 -19.7444 2.00000
51 -19.7360 2.00000
52 -19.7290 2.00000
53 -19.7068 2.00000
54 -19.6831 2.00000
55 -19.6765 2.00000
56 -19.6664 2.00000
57 -19.6629 2.00000
58 -19.6556 2.00000
59 -19.6358 2.00000
60 -19.6310 2.00000
61 -19.6260 2.00000
62 -19.6145 2.00000
63 -19.6112 2.00000
64 -19.5969 2.00000
65 -19.5808 2.00000
66 -19.5669 2.00000
67 -19.5570 2.00000
68 -19.5462 2.00000
69 -19.5367 2.00000
70 -19.3989 2.00000
71 -11.5378 2.00000
72 -11.1150 2.00000
73 -11.0378 2.00000
74 -10.8042 2.00000
75 -10.7628 2.00000
76 -10.7271 2.00000
77 -10.7117 2.00000
78 -10.6729 2.00000
79 -10.6236 2.00000
80 -10.5577 2.00000
81 -10.3522 2.00000
82 -9.9585 2.00000
83 -9.9426 2.00000
84 -9.9283 2.00000
85 -9.7982 2.00000
86 -9.7799 2.00000
87 -9.7477 2.00000
88 -9.7390 2.00000
89 -9.6843 2.00000
90 -9.6013 2.00000
91 -9.5546 2.00000
92 -9.2943 2.00000
93 -9.0342 2.00000
94 -8.8991 2.00000
95 -8.8835 2.00000
96 -8.7892 2.00000
97 -8.7483 2.00000
98 -8.7372 2.00000
99 -8.6959 2.00000
100 -8.6375 2.00000
101 -8.5645 2.00000
102 -8.5082 2.00000
103 -8.4602 2.00000
104 -8.3422 2.00000
105 -8.2866 2.00000
106 -8.2620 2.00000
107 -8.1768 2.00000
108 -8.1220 2.00000
109 -8.0184 2.00000
110 -8.0070 2.00000
111 -8.0000 2.00000
112 -7.9777 2.00000
113 -7.9109 2.00000
114 -7.8889 2.00000
115 -7.8711 2.00000
116 -7.8312 2.00000
117 -7.8150 2.00000
118 -7.7969 2.00000
119 -7.7577 2.00000
120 -7.7222 2.00000
121 -7.6962 2.00000
122 -7.6666 2.00000
123 -7.6553 2.00000
124 -7.6067 2.00000
125 -7.5842 2.00000
126 -7.5405 2.00000
127 -7.5175 2.00000
128 -7.4963 2.00000
129 -7.4644 2.00000
130 -7.4582 2.00000
131 -7.4021 2.00000
132 -7.3880 2.00000
133 -7.3446 2.00000
134 -7.3348 2.00000
135 -7.3255 2.00000
136 -7.2550 2.00000
137 -7.2067 2.00000
138 -7.1784 2.00000
139 -7.0194 2.00000
140 -6.9491 2.00000
141 -6.7509 2.00000
142 -6.3791 2.00000
143 -6.0639 2.00000
144 -5.8527 2.00000
145 -5.7287 2.00000
146 -5.7039 2.00000
147 -5.6508 2.00000
148 -5.5951 2.00000
149 -5.5202 2.00000
150 -5.4892 2.00000
151 -5.4459 2.00000
152 -5.4137 2.00000
153 -5.3822 2.00000
154 -5.3477 2.00000
155 -5.3280 2.00000
156 -5.2929 2.00000
157 -5.2858 2.00000
158 -5.2697 2.00000
159 -5.2414 2.00000
160 -5.2328 2.00000
161 -5.2257 2.00000
162 -5.1829 2.00000
163 -5.1493 2.00000
164 -5.1271 2.00000
165 -5.1095 2.00000
166 -5.1006 2.00000
167 -5.0867 2.00000
168 -5.0132 2.00000
169 -4.9917 2.00000
170 -4.9566 2.00000
171 -4.9248 2.00000
172 -4.9097 2.00000
173 -4.8865 2.00000
174 -4.8520 2.00000
175 -4.8257 2.00000
176 -4.8188 2.00000
177 -4.7927 2.00000
178 -4.7594 2.00000
179 -4.7107 2.00000
180 -4.7087 2.00000
181 -4.6756 2.00000
182 -4.6494 2.00000
183 -4.6447 2.00000
184 -4.6210 2.00000
185 -4.5860 2.00000
186 -4.5655 2.00000
187 -4.5580 2.00000
188 -4.5395 2.00000
189 -4.5361 2.00000
190 -4.5174 2.00000
191 -4.4981 2.00000
192 -4.4511 2.00000
193 -4.4286 2.00000
194 -4.4205 2.00000
195 -4.4004 2.00000
196 -4.3949 2.00000
197 -4.3526 2.00000
198 -4.3392 2.00000
199 -4.3203 2.00000
200 -4.2756 2.00000
201 -4.2501 2.00000
202 -4.2288 2.00000
203 -4.1938 2.00000
204 -4.1657 2.00000
205 -4.1457 2.00000
206 -4.1431 2.00000
207 -4.1107 2.00000
208 -4.0888 2.00000
209 -4.0835 2.00000
210 -4.0668 2.00000
211 -4.0475 2.00000
212 -4.0258 2.00000
213 -3.9872 2.00000
214 -3.9428 2.00000
215 -3.9062 2.00000
216 -3.8756 2.00000
217 -3.8684 2.00000
218 -3.8044 2.00000
219 -3.8014 2.00000
220 -3.7733 2.00000
221 -3.7727 2.00000
222 -3.7555 2.00000
223 -3.7379 2.00000
224 -3.6953 2.00000
225 -3.6723 2.00000
226 -3.6462 2.00000
227 -3.6264 2.00000
228 -3.6145 2.00000
229 -3.5985 2.00000
230 -3.5850 2.00000
231 -3.5600 2.00000
232 -3.5495 2.00000
233 -3.5371 2.00000
234 -3.5330 2.00000
235 -3.4843 2.00000
236 -3.4420 2.00000
237 -3.4183 2.00000
238 -3.4078 2.00000
239 -3.3968 2.00000
240 -3.3653 2.00000
241 -3.3597 2.00000
242 -3.3345 2.00000
243 -3.2929 2.00000
244 -3.2824 2.00000
245 -3.2675 2.00000
246 -3.2229 2.00000
247 -3.2075 2.00000
248 -3.1810 2.00000
249 -3.1601 2.00000
250 -3.1479 2.00000
251 -3.1230 2.00000
252 -3.1145 2.00000
253 -3.0826 2.00000
254 -3.0701 2.00000
255 -3.0490 2.00000
256 -3.0142 2.00001
257 -2.9916 2.00001
258 -2.9595 2.00003
259 -2.9557 2.00003
260 -2.9496 2.00004
261 -2.9371 2.00006
262 -2.9044 2.00016
263 -2.8799 2.00031
264 -2.8699 2.00041
265 -2.8503 2.00067
266 -2.8341 2.00100
267 -2.7679 2.00445
268 -2.7373 2.00812
269 -2.7098 2.01325
270 -2.6602 2.02818
271 -2.6562 2.02971
272 -2.5938 2.05734
273 -2.5527 2.07028
274 -2.5394 2.07079
275 -2.5066 2.05777
276 -2.4907 2.04133
277 -2.4523 1.96358
278 -2.4468 1.94743
279 -2.4042 1.77133
280 -2.3887 1.68435
281 2.6453 -0.00000
282 3.1233 0.00000
283 3.6680 0.00000
284 4.0409 0.00000
285 4.3843 0.00000
286 4.4093 0.00000
287 4.4763 0.00000
288 4.5695 0.00000
289 4.6332 0.00000
290 4.8492 0.00000
291 4.9444 0.00000
292 5.0577 0.00000
293 5.1188 0.00000
294 5.2992 0.00000
295 5.3043 0.00000
296 5.3840 0.00000
297 5.4115 0.00000
298 5.4488 0.00000
299 5.5219 0.00000
300 5.5473 0.00000
301 5.5988 0.00000
302 5.7092 0.00000
303 5.7746 0.00000
304 5.8401 0.00000
305 5.8515 0.00000
306 5.9457 0.00000
307 6.0135 0.00000
308 6.0870 0.00000
309 6.1542 0.00000
310 6.2223 0.00000
311 6.2489 0.00000
312 6.2849 0.00000
313 6.3427 0.00000
314 6.3672 0.00000
315 6.4125 0.00000
316 6.4544 0.00000
317 6.4688 0.00000
318 6.4959 0.00000
319 6.5521 0.00000
320 6.5624 0.00000
321 6.6084 0.00000
322 6.6161 0.00000
323 6.6469 0.00000
324 6.6811 0.00000
325 6.7014 0.00000
326 6.7516 0.00000
327 6.7870 0.00000
328 6.7996 0.00000
329 6.8633 0.00000
330 6.8810 0.00000
331 6.9152 0.00000
332 6.9309 0.00000
333 6.9401 0.00000
334 6.9975 0.00000
335 7.0310 0.00000
336 7.0454 0.00000
337 7.0830 0.00000
338 7.1010 0.00000
339 7.1916 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2017 2.00000
2 -21.7517 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57498.40698 57417.08860-68884.48940 16.62691 305.23959 -158.60608
Hartree 67588.01409 67191.30179-56744.19563 36.37163 299.09012 -44.22817
E(xc) -2611.05178 -2609.36239 -2610.80973 0.81368 -0.15549 -0.36724
Local ************************117737.92863 -28.79512 -606.89766 158.52665
n-local -803.43378 -795.55593 -779.63961 -8.96032 -0.72390 -4.43226
augment 336.92186 331.36539 328.89343 -0.38853 0.29471 3.21768
Kinetic 10556.47805 10467.13455 10427.34667 -8.40028 3.76090 48.19982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1664446 -25.9255285 -41.3684452 7.2679659 0.6082592 2.3104060
in kB -11.6437465 -18.6726451 -29.7952766 5.2346917 0.4380936 1.6640506
external PRESSURE = -20.0372227 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.690E+02 -.475E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.662E+01 0.247E+02 -.248E-03 0.131E-03 0.112E-02
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.119E+02 -.663E-03 -.240E-03 -.184E-03
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0.106E+02 0.637E+02 -.128E+03 -.149E+02 -.796E+02 0.114E+03 0.533E+01 0.155E+02 0.124E+02 -.604E-03 -.144E-03 -.923E-03
0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.478E-03 -.315E-03 0.519E-03
-.746E+01 -.147E+03 -.323E+03 0.636E+00 0.168E+03 0.337E+03 0.690E+01 -.213E+02 -.136E+02 -.285E-03 0.154E-04 -.119E-02
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0.149E+02 0.214E+03 -.902E+03 -.210E+02 -.237E+03 0.918E+03 0.615E+01 0.225E+02 -.158E+02 0.425E-04 0.171E-03 -.741E-03
-.150E+02 -.616E+02 0.290E+03 0.184E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 0.198E-03 -.677E-04 -.844E-03
0.780E+02 0.125E+03 -.990E+03 -.910E+02 -.128E+03 0.102E+04 0.129E+02 0.235E+01 -.285E+02 -.160E-05 0.350E-03 -.142E-03
0.711E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.101E-03 -.257E-03 0.180E-02
0.443E+02 -.584E+02 -.112E+03 -.554E+02 0.706E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.294E-04 0.123E-03 -.107E-02
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.643E-03 0.225E-03 -.214E-03
-.367E+00 0.733E+01 -.490E+03 0.593E+00 -.227E+02 0.480E+03 -.251E+00 0.152E+02 0.105E+02 -.403E-03 0.759E-05 -.114E-02
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0.448E+01 0.491E+02 0.702E+03 -.454E+01 -.641E+02 -.705E+03 0.156E+00 0.151E+02 0.362E+01 0.284E-03 0.345E-03 0.126E-03
0.487E+02 0.626E+02 -.184E+03 -.630E+02 -.760E+02 0.169E+03 0.133E+02 0.137E+02 0.173E+02 -.681E-03 0.228E-03 -.866E-03
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.493E-03 0.215E-03 0.446E-03
0.255E+02 0.150E+02 -.389E+03 -.358E+02 -.849E+01 0.401E+03 0.102E+02 -.644E+01 -.120E+02 -.276E-03 0.995E-04 -.127E-02
-.361E+02 0.227E+02 0.127E+03 0.458E+02 -.301E+02 -.112E+03 -.971E+01 0.739E+01 -.145E+02 -.103E-02 0.112E-03 -.650E-03
0.621E+02 -.119E+03 -.649E+03 -.803E+02 0.121E+03 0.631E+03 0.181E+02 -.237E+01 0.187E+02 -.155E-03 0.883E-04 -.143E-02
-.236E+02 -.527E+02 0.302E+03 0.292E+02 0.659E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 0.643E-04 0.347E-03 -.730E-03
0.401E+02 -.137E+03 -.819E+03 -.126E+02 0.122E+03 0.814E+03 -.274E+02 0.145E+02 0.474E+01 0.363E-05 -.400E-03 -.515E-03
0.538E+02 0.983E+02 -.912E+03 -.604E+02 -.101E+03 0.925E+03 0.674E+01 0.330E+01 -.132E+02 -.758E-03 -.747E-03 -.219E-03
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-.101E+03 0.104E+02 -.922E+03 0.122E+03 0.208E+02 0.933E+03 -.215E+02 -.312E+02 -.105E+02 0.147E-03 -.286E-03 0.356E-03
0.833E+02 -.155E+03 -.694E+03 -.958E+02 0.180E+03 0.668E+03 0.124E+02 -.246E+02 0.253E+02 -.158E-03 -.123E-04 -.714E-03
-.106E+03 0.900E+02 -.915E+03 0.983E+02 -.121E+03 0.935E+03 0.791E+01 0.315E+02 -.197E+02 0.270E-03 -.937E-03 0.106E-02
0.161E+03 -.121E+03 -.861E+03 -.195E+03 0.132E+03 0.847E+03 0.343E+02 -.113E+02 0.143E+02 -.759E-03 -.601E-03 0.640E-03
-.122E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.778E-05 -.118E-03 0.768E-04
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.865E-05 -.312E-04 0.172E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.256E-06 0.151E-03 0.657E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.787E-04 -.156E-03 0.154E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.449E-04 -.710E-04 0.627E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.390E-04 -.208E-04 0.264E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.520E-04 0.152E-03 0.109E-03
-.310E+02 0.420E+02 -.299E+02 0.366E+02 -.455E+02 0.254E+02 -.548E+01 0.348E+01 0.443E+01 0.485E-04 -.443E-04 -.235E-03
0.464E+02 0.541E+02 -.955E+02 -.523E+02 -.588E+02 0.922E+02 0.586E+01 0.465E+01 0.329E+01 -.279E-04 0.400E-04 -.112E-03
0.501E+02 -.750E+02 -.149E+03 -.552E+02 0.813E+02 0.149E+03 0.519E+01 -.636E+01 0.153E+00 -.696E-05 0.516E-04 -.731E-04
-.260E+02 0.755E+02 -.160E+03 0.285E+02 -.832E+02 0.160E+03 -.249E+01 0.774E+01 -.356E+00 -.115E-04 0.706E-04 0.465E-04
0.261E+02 -.321E+01 -.197E+03 -.302E+02 0.581E+00 0.203E+03 0.413E+01 0.269E+01 -.646E+01 0.570E-04 -.114E-04 -.162E-03
-.793E+02 -.492E+02 -.151E+03 0.859E+02 0.541E+02 0.151E+03 -.658E+01 -.495E+01 0.153E-01 0.574E-03 0.277E-03 0.102E-03
-.165E+02 -.181E+02 -.195E+03 0.200E+02 0.183E+02 0.203E+03 -.337E+01 -.303E+00 -.778E+01 -.735E-04 -.557E-04 0.400E-03
0.489E+02 -.681E+02 -.204E+03 -.519E+02 0.723E+02 0.211E+03 0.277E+01 -.396E+01 -.711E+01 -.131E-04 -.109E-03 -.171E-03
-----------------------------------------------------------------------------------------------
-.981E+02 -.781E+02 0.554E+02 0.675E-12 -.327E-12 0.281E-11 0.981E+02 0.781E+02 -.553E+02 -.134E-02 -.126E-02 -.369E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.044044 0.025228 0.043663
3.59852 1.21201 7.19910 -0.068973 -0.054761 0.024993
2.94206 0.86516 14.26660 0.039490 0.074222 -0.033044
0.93550 3.87752 3.50982 -0.016941 -0.011021 0.085523
0.86725 3.72603 10.84013 -0.174145 0.304003 -0.699095
3.38170 3.61775 5.35951 0.015056 0.013909 0.069186
3.33736 3.38897 12.57082 -0.081918 -0.116165 0.082266
1.21249 6.15458 8.95201 -0.043205 -0.157586 0.088169
3.65594 6.08705 7.18763 0.019234 0.023374 0.115691
3.07886 5.78942 14.36951 0.059000 0.086868 0.093296
1.06302 8.73520 3.43736 0.017567 -0.009561 0.088382
0.81718 8.54004 10.86348 0.174194 0.013324 -0.089969
3.46113 8.49872 5.35635 -0.001457 -0.048407 0.092682
3.31874 8.20221 12.62157 -0.034529 -0.098160 -0.111587
6.04509 1.69179 9.06343 0.064439 -0.086591 -0.234091
8.42924 0.96791 7.22369 0.074608 -0.003337 -0.007555
7.88017 1.22159 14.48159 0.118370 -0.029944 -0.073679
5.77098 3.59982 3.48316 0.014206 0.022345 0.071177
5.80366 4.14238 10.80307 -0.190192 0.903952 -0.341730
8.20936 3.39079 5.37960 0.034980 0.000212 0.099840
8.12526 3.45112 12.56100 -0.104003 0.080524 -0.063536
6.11699 6.61877 9.02632 -0.053998 -0.076743 0.110380
8.49158 5.89577 7.15046 -0.007371 0.030879 0.089637
7.92489 6.44678 15.32342 0.128092 0.161177 0.078015
5.84218 8.47711 3.46119 0.000572 0.011470 0.079207
5.70641 9.01642 10.85556 0.343393 -0.668419 0.489732
8.30775 8.28976 5.30811 0.003493 -0.013167 0.117645
8.13999 8.34626 12.78197 0.139138 0.124221 -0.054558
9.38667 3.80243 15.24999 -0.099306 0.013472 -0.025084
5.24191 2.20676 15.29286 -0.059359 -0.083016 -0.205367
5.81664 4.91210 16.84815 0.143174 0.009929 0.171107
0.65333 0.17188 2.42458 -0.009971 -0.011914 -0.031739
0.74994 0.30361 10.27605 -0.128260 0.036548 -0.133208
2.89341 2.36961 6.29161 -0.002479 0.039853 -0.019411
2.95669 1.81220 12.91978 0.045625 -0.015739 0.088495
1.46045 2.64167 2.52413 0.008970 0.008764 -0.041336
1.47769 2.71859 9.72552 -0.038101 -0.101952 -0.069697
4.03057 4.79419 6.27937 0.009998 -0.109965 -0.060215
3.41707 4.27641 13.93354 0.035291 -0.011681 0.012479
4.48867 3.03385 4.31613 0.055721 -0.022268 -0.048723
4.32554 3.67707 11.26406 -0.412349 -0.670520 1.171252
2.12600 4.26732 4.55778 -0.072290 0.019276 -0.052163
1.88919 3.95195 12.04154 -0.063475 -0.006836 -0.046757
2.56083 0.70821 8.35057 0.043796 -0.000288 -0.030640
1.45561 0.70847 14.91845 0.020794 0.038750 -0.010913
0.09234 1.43359 7.87808 -0.024534 0.028408 -0.044443
8.73348 2.26952 15.43219 -0.031836 0.051233 -0.009615
0.45069 5.09392 2.57366 0.006567 -0.002703 -0.017760
0.64666 5.15975 10.10701 -0.245180 0.121616 -0.334628
2.96019 7.25541 6.28748 -0.024553 0.083699 -0.068645
3.61738 6.69857 13.12233 -0.002224 -0.016007 0.005677
1.57142 7.45479 2.50207 0.002851 -0.011501 -0.032390
1.35941 7.60751 9.65855 -0.018745 0.095415 0.092268
4.06550 9.69238 6.28906 0.018752 -0.062413 -0.041312
3.64169 9.19580 13.86910 -0.007120 0.086912 0.077588
4.59993 7.91068 4.35144 0.057883 0.007951 -0.043756
4.24174 8.50351 11.33393 0.312710 0.212034 -0.337748
2.23129 9.13437 4.50555 -0.068694 0.022135 -0.053235
1.77143 8.46826 12.17919 0.092034 -0.026700 0.064497
2.65578 5.64968 8.40041 0.022477 0.020935 -0.052581
0.23574 6.28246 7.66394 0.010513 0.047244 -0.050283
9.00244 5.29303 15.90063 0.038172 -0.142405 -0.045639
5.39286 9.64919 2.45196 0.025988 -0.018834 -0.026789
5.56414 0.80571 10.34677 0.082616 -0.047104 0.254859
7.92117 1.92295 6.01240 -0.025327 0.061992 -0.025740
7.60128 1.97690 13.04667 -0.018624 -0.092011 0.057424
6.29447 2.33133 2.54012 -0.008583 -0.005224 -0.031242
6.37552 3.18754 9.61375 0.059913 -0.057183 0.201416
8.52188 4.35878 6.64657 -0.008863 -0.108264 -0.089015
8.93737 4.19489 13.73089 0.062533 0.040707 0.094242
9.45771 3.23266 4.35854 0.092144 -0.016697 -0.078391
9.17844 3.20512 11.41567 1.075200 -0.335532 -1.695411
6.93539 3.97313 4.56129 -0.069287 0.019879 -0.051058
6.83990 4.26555 12.05035 0.076074 -0.027309 0.074468
7.34988 0.97375 8.43341 -0.101111 0.029560 0.070189
6.46440 1.06265 15.31151 0.053304 -0.058843 -0.016646
4.90850 1.83569 7.92020 0.043885 0.016874 0.058955
3.79892 1.49406 15.52180 -0.072949 -0.088667 -0.036972
5.35614 4.78866 2.48025 0.012754 0.009525 -0.044643
5.68422 5.66589 10.26642 -0.212011 0.037549 -0.335019
8.00619 6.80270 5.89388 -0.017184 0.077702 -0.069088
8.04959 7.01624 13.76116 -0.025841 -0.094911 0.065385
6.33458 7.19421 2.52223 0.011765 0.004081 -0.028701
6.27448 8.11851 9.63065 -0.018784 0.126647 -0.046036
8.62408 9.22829 6.60010 0.004142 -0.071080 -0.057566
8.56781 9.54737 13.94307 -0.031686 0.091804 -0.009198
9.55504 8.15649 4.28762 0.093113 -0.006071 -0.072198
9.08290 8.09782 11.38952 -1.030093 0.287015 2.138025
7.03777 8.88650 4.49301 -0.084867 0.050311 -0.074646
6.71083 8.84512 12.16707 -0.090116 0.036162 -0.033122
7.51958 6.08489 8.43223 -0.004414 -0.012897 -0.026449
6.47076 5.76090 15.57971 -0.114111 -0.105364 0.053738
5.02470 6.66391 7.83341 -0.032734 0.017665 -0.081332
3.94250 5.90599 15.75723 0.074991 -0.092779 -0.298382
5.36893 3.41296 16.34361 0.120016 0.181067 0.124111
5.25517 2.70903 13.71412 -0.031689 0.010032 0.017937
8.17889 7.66710 16.40097 -0.049710 0.014307 -0.057859
1.16960 3.60848 15.76361 0.009863 -0.010604 0.006404
1.56820 6.33969 14.64264 -0.147642 -0.027398 0.037454
7.06713 4.54922 17.91934 -0.005540 0.096730 -0.165645
4.77296 5.64189 17.93671 0.079963 -0.064126 -0.271756
0.96103 1.11568 2.52083 -0.000449 -0.002771 0.004667
1.90207 2.92574 1.70741 0.007037 -0.012043 0.017449
0.89076 5.98822 2.57460 -0.000226 -0.007353 0.009828
2.00258 7.70348 1.66802 0.001116 -0.010323 0.033177
5.72800 0.84158 2.53904 0.001748 -0.012425 -0.013008
6.67070 2.59686 1.68494 0.001540 -0.005936 0.022134
5.73064 5.71084 2.54542 0.006082 -0.005846 0.007123
6.72419 7.44694 1.66909 0.007972 -0.013724 0.029297
5.95060 2.26100 13.18435 0.063756 0.004323 -0.051768
0.76958 0.15179 14.50232 -0.024445 -0.018506 -0.030305
7.54939 8.40919 16.35635 0.099237 -0.054004 0.027019
1.44799 2.66950 15.79254 0.019519 0.028567 0.003640
1.09353 5.99877 15.42587 0.003070 0.065365 -0.083777
7.83046 5.15371 17.89952 0.010146 -0.111487 -0.031687
5.17566 5.66648 18.81499 0.142370 -0.068970 0.294933
3.60447 6.36282 16.53685 -0.157479 0.206313 0.242860
-----------------------------------------------------------------------------------
total drift: -0.005937 -0.010462 0.058514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4197025543 eV
energy without entropy= -846.5623684474 energy(sigma->0) = -846.46725785
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.979 0.496 2.105
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.508 2.133
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.627 0.996 0.525 2.148
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.944 0.469 2.031
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.015
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.425 1.906
29 0.622 0.952 0.471 2.045
30 0.623 0.971 0.493 2.087
31 0.609 0.914 0.445 1.968
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.969 0.006 4.212
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.008 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
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 2.992 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.234 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 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.943 0.005 4.181
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.974 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.240 2.990 0.010 4.239
95 1.227 3.001 0.004 4.233
96 1.246 2.979 0.011 4.236
97 1.244 2.950 0.011 4.205
98 1.246 2.957 0.011 4.214
99 1.243 2.964 0.011 4.218
100 1.247 2.939 0.010 4.195
101 1.248 2.946 0.011 4.206
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 0.148 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 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.156 0.006 0.000 0.162
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.27 16.08 363.47
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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): 1082.922
User time (sec): 872.910
System time (sec): 210.013
Elapsed time (sec): 1083.395
Maximum memory used (kb): 950684.
Average memory used (kb): N/A
Minor page faults: 330415
Major page faults: 0
Voluntary context switches: 25815