./iterations/neb0_image07_iter6_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:12:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
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 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.321 0.596 0.615- 39 1.63 99 1.63 51 1.64 94 1.68
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 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 97 1.63 92 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.652- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.603 0.495 0.713- 92 1.63 100 1.64 95 1.64 101 2.16
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.305 0.188 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.355 0.440 0.595- 10 1.63 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.561- 14 1.61 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.867 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 0.930 0.543 0.678- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 3 1.65
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.828 0.719 0.586- 28 1.65 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.673 0.573 0.659- 31 1.63 24 1.64
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.400 0.616 0.679- 117 1.19 10 1.68
95 0.567 0.335 0.698- 30 1.60 31 1.64
96 0.543 0.274 0.586- 110 0.98 30 1.64
97 0.830 0.781 0.699- 112 0.97 24 1.63
98 0.121 0.365 0.673- 113 0.98 29 1.62
99 0.163 0.649 0.624- 114 0.98 10 1.63
100 0.722 0.458 0.760- 115 0.97 31 1.64
101 0.478 0.610 0.772- 116 1.12 31 2.16
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.98
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.113 0.615 0.657- 99 0.98
115 0.805 0.510 0.768- 100 0.97
116 0.532 0.576 0.812- 101 1.12
117 0.364 0.689 0.716- 94 1.19
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
0.303958640 0.088995080 0.609203650
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341734350 0.349005610 0.536940620
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320572630 0.596065860 0.615376340
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341398730 0.840416440 0.538887450
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813041580 0.121524530 0.616565350
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833915260 0.353401130 0.536094890
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.816927100 0.657357110 0.652069020
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836811320 0.856019450 0.544989360
0.964871820 0.387960340 0.650631240
0.544409120 0.215394690 0.651723400
0.603205240 0.494915230 0.713007780
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.305068710 0.187814430 0.552659070
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355342640 0.439943170 0.595269230
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193611400 0.406237650 0.514164920
0.262802610 0.072679470 0.356440280
0.151235700 0.073670470 0.637111920
0.009476160 0.147120430 0.336272340
0.896290420 0.230740550 0.657858810
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375642190 0.687956930 0.561142510
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373311350 0.943522640 0.591862960
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182516940 0.866554400 0.519684780
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.930102510 0.542818750 0.677663390
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782276840 0.200292180 0.555884270
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917112990 0.429264420 0.586179030
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701626020 0.436545670 0.514637600
0.754273190 0.099930330 0.359976310
0.668057940 0.096609100 0.651225530
0.503729170 0.188385610 0.338070050
0.394625220 0.149005800 0.662922950
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828397370 0.718683770 0.586283920
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885831310 0.978255360 0.593450290
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689138950 0.907915950 0.519362970
0.771688900 0.624455430 0.359925960
0.672663430 0.572592940 0.658625470
0.515654500 0.683876040 0.334365410
0.400269000 0.615588640 0.678531840
0.567394130 0.334563690 0.697682360
0.543462070 0.273530950 0.585858120
0.830279360 0.780761630 0.698970460
0.120831680 0.365436790 0.672529770
0.162674360 0.648591880 0.623748230
0.722039790 0.457799910 0.760112930
0.477961290 0.610178130 0.772302410
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
0.614181930 0.230745000 0.561829580
0.081564360 0.016641570 0.618715560
0.769042150 0.858983310 0.695136030
0.146949810 0.268323550 0.673634520
0.112661810 0.615227940 0.657071620
0.804537710 0.510475240 0.768294550
0.532048960 0.575617800 0.812028710
0.364047520 0.689494260 0.715896660
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
0.30395864 0.08899508 0.60920365
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34173435 0.34900561 0.53694062
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32057263 0.59606586 0.61537634
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34139873 0.84041644 0.53888745
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81304158 0.12152453 0.61656535
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83391526 0.35340113 0.53609489
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81692710 0.65735711 0.65206902
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83681132 0.85601945 0.54498936
0.96487182 0.38796034 0.65063124
0.54440912 0.21539469 0.65172340
0.60320524 0.49491523 0.71300778
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30506871 0.18781443 0.55265907
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35534264 0.43994317 0.59526923
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19361140 0.40623765 0.51416492
0.26280261 0.07267947 0.35644028
0.15123570 0.07367047 0.63711192
0.00947616 0.14712043 0.33627234
0.89629042 0.23074055 0.65785881
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37564219 0.68795693 0.56114251
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37331135 0.94352264 0.59186296
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18251694 0.86655440 0.51968478
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.93010251 0.54281875 0.67766339
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78227684 0.20029218 0.55588427
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91711299 0.42926442 0.58617903
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70162602 0.43654567 0.51463760
0.75427319 0.09993033 0.35997631
0.66805794 0.09660910 0.65122553
0.50372917 0.18838561 0.33807005
0.39462522 0.14900580 0.66292295
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82839737 0.71868377 0.58628392
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88583131 0.97825536 0.59345029
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68913895 0.90791595 0.51936297
0.77168890 0.62445543 0.35992596
0.67266343 0.57259294 0.65862547
0.51565450 0.68387604 0.33436541
0.40026900 0.61558864 0.67853184
0.56739413 0.33456369 0.69768236
0.54346207 0.27353095 0.58585812
0.83027936 0.78076163 0.69897046
0.12083168 0.36543679 0.67252977
0.16267436 0.64859188 0.62374823
0.72203979 0.45779991 0.76011293
0.47796129 0.61017813 0.77230241
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
0.61418193 0.23074500 0.56182958
0.08156436 0.01664157 0.61871556
0.76904215 0.85898331 0.69513603
0.14694981 0.26832355 0.67363452
0.11266181 0.61522794 0.65707162
0.80453771 0.51047524 0.76829455
0.53204896 0.57561780 0.81202871
0.36404752 0.68949426 0.71589666
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96187025 0.86719654 14.27222817
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32996886 3.40082235 12.57927302
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.12376229 5.80825648 14.41683997
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32669847 8.18928672 12.62488273
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92253733 1.18417391 14.44469572
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12593715 3.44365370 12.55945953
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.96039908 6.40549803 15.27646434
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15415728 8.34132745 12.76783633
9.40201977 3.78040970 15.24278049
5.30489668 2.09887479 15.26836726
5.87782488 4.82261237 16.70411811
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.97268713 1.83012391 12.94751984
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46257239 4.28694703 13.94577703
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88661144 3.95850966 12.04569121
2.56083273 0.70821201 8.35056882
1.47368906 0.71786863 14.92605419
0.09233874 1.43358855 7.87808077
8.73374067 2.24840976 15.41210569
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66037770 6.70367247 13.14626716
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63766525 9.19398653 13.86597603
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77850347 8.44398337 12.17500873
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.06321649 5.28939960 15.87608105
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62275586 1.95171110 13.02307879
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93664245 4.18288987 13.73281474
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83686846 4.25384070 12.05676501
7.34987933 0.97375311 8.43340980
6.50977035 0.94138999 15.25670332
4.90849823 1.83568967 7.92019695
3.84535442 1.45196020 15.53074674
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.07216906 7.00308463 13.73527207
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63182375 9.53243327 13.90316349
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71519045 8.84702355 12.16746947
7.51958358 6.08489354 8.43223021
6.55464771 5.57952884 15.43006675
5.02470246 6.66390697 7.83340583
3.90034922 5.99849270 15.89642682
5.52886997 3.26009566 16.34507907
5.29566832 2.66537311 13.72529656
8.09050777 7.60799117 16.37525627
1.17742256 3.56093302 15.75581224
1.58515102 6.32008683 14.61297393
7.03578677 4.46094882 17.80768249
4.65740776 5.94577096 18.09325372
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
5.98478526 2.24845312 13.16236361
0.79478922 0.16216078 14.49507015
7.49379280 8.37020825 16.28542447
1.43192597 2.61463053 15.78169397
1.09781273 5.99497792 15.39366365
7.83967290 4.97423409 17.99935886
5.18445532 5.60900404 19.02394877
3.54739553 6.71865271 16.77179786
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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) : 0.4226653E+04 (-0.2384753E+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 = 46062.30796131
-Hartree energ DENC = -76190.18881366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.82712417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02286258
eigenvalues EBANDS = -1917.37616227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.65288853 eV
energy without entropy = 4226.63002595 energy(sigma->0) = 4226.64526767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4650217E+04 (-0.4550951E+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 = 46062.30796131
-Hartree energ DENC = -76190.18881366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.82712417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00504157
eigenvalues EBANDS = -6567.57489382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.56366403 eV
energy without entropy = -423.56870560 energy(sigma->0) = -423.56534455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159593E+03 (-0.5136441E+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 = 46062.30796131
-Hartree energ DENC = -76190.18881366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.82712417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160808
eigenvalues EBANDS = -7083.54077573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.52297944 eV
energy without entropy = -939.53458751 energy(sigma->0) = -939.52684879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1246012E+02 (-0.1241403E+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 = 46062.30796131
-Hartree energ DENC = -76190.18881366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.82712417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -7096.00088323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.98309918 eV
energy without entropy = -951.99469501 energy(sigma->0) = -951.98696446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3994822E+00 (-0.3989747E+00)
number of electron 560.0000339 magnetization
augmentation part 51.8111469 magnetization
Broyden mixing:
rms(total) = 0.81052E+01 rms(broyden)= 0.80996E+01
rms(prec ) = 0.84179E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -76190.18881366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.82712417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -7096.40036540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.38258136 eV
energy without entropy = -952.39417718 energy(sigma->0) = -952.38644663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.1077246E+03 (-0.4707478E+02)
number of electron 560.0000289 magnetization
augmentation part 42.1048567 magnetization
Broyden mixing:
rms(total) = 0.37579E+01 rms(broyden)= 0.37556E+01
rms(prec ) = 0.37910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
1.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -77499.44308202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.48992684
PAW double counting = 45783.86351857 -45387.10436324
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5739.50066930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65794095 eV
energy without entropy = -844.66953685 energy(sigma->0) = -844.66180625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5072039E+00 (-0.1438005E+01)
number of electron 560.0000287 magnetization
augmentation part 41.4919568 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.2716 1.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -77704.91379049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.04887339
PAW double counting = 65146.60350396 -64749.38549957
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5544.54055251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.15073705 eV
energy without entropy = -844.16233291 energy(sigma->0) = -844.15460234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3460356E+00 (-0.9418594E-01)
number of electron 560.0000288 magnetization
augmentation part 41.6590839 magnetization
Broyden mixing:
rms(total) = 0.60161E+00 rms(broyden)= 0.60160E+00
rms(prec ) = 0.61912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
1.0791 1.0791 2.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -77808.40636391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.16559402
PAW double counting = 75146.00457985 -74748.88706713
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5444.71817241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.80470145 eV
energy without entropy = -843.81629727 energy(sigma->0) = -843.80856672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.5103669E-01 (-0.4034080E-01)
number of electron 560.0000288 magnetization
augmentation part 41.6170811 magnetization
Broyden mixing:
rms(total) = 0.86897E-01 rms(broyden)= 0.86852E-01
rms(prec ) = 0.99510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.5249 1.2570 0.9682 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -77932.30066074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.66495344
PAW double counting = 82758.02136995 -82361.36243030
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5325.81362524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75366476 eV
energy without entropy = -843.76526058 energy(sigma->0) = -843.75753004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2952835E-02 (-0.6559855E-02)
number of electron 560.0000288 magnetization
augmentation part 41.5669302 magnetization
Broyden mixing:
rms(total) = 0.60720E-01 rms(broyden)= 0.60693E-01
rms(prec ) = 0.70609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
2.5625 1.6168 1.0063 1.0063 0.7743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -77960.13123828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.42163967
PAW double counting = 82615.43807047 -82218.78817920
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5298.72773271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75071193 eV
energy without entropy = -843.76230775 energy(sigma->0) = -843.75457720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4536221E-02 (-0.7662116E-03)
number of electron 560.0000288 magnetization
augmentation part 41.5767150 magnetization
Broyden mixing:
rms(total) = 0.31354E-01 rms(broyden)= 0.31350E-01
rms(prec ) = 0.42194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.5226 2.2393 1.0007 1.0007 1.0140 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -77976.25213630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.58960951
PAW double counting = 82332.74371680 -81935.99626880
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5282.86782503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.74617571 eV
energy without entropy = -843.75777153 energy(sigma->0) = -843.75004098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3790099E-02 (-0.5405384E-03)
number of electron 560.0000288 magnetization
augmentation part 41.5767478 magnetization
Broyden mixing:
rms(total) = 0.11898E-01 rms(broyden)= 0.11887E-01
rms(prec ) = 0.22974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.9909 2.4994 1.1774 1.1774 0.9328 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -77995.48217125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.73639987
PAW double counting = 82007.93252577 -81611.12070355
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5263.84516457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.74238561 eV
energy without entropy = -843.75398143 energy(sigma->0) = -843.74625088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4374127E-03 (-0.4713464E-03)
number of electron 560.0000288 magnetization
augmentation part 41.5812853 magnetization
Broyden mixing:
rms(total) = 0.13578E-01 rms(broyden)= 0.13571E-01
rms(prec ) = 0.18385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
3.0856 2.5474 1.1489 1.1489 1.1915 1.1915 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78013.14988691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.83191009
PAW double counting = 81903.29976937 -81506.43764709
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5246.32369661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.74282302 eV
energy without entropy = -843.75441884 energy(sigma->0) = -843.74668829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3395325E-02 (-0.2714134E-03)
number of electron 560.0000288 magnetization
augmentation part 41.5794858 magnetization
Broyden mixing:
rms(total) = 0.89812E-02 rms(broyden)= 0.89724E-02
rms(prec ) = 0.12285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
3.1835 2.5304 1.7372 1.0584 1.0584 1.0236 0.8948 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78022.58388071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.86075135
PAW double counting = 81954.16903660 -81557.31433763
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5236.91451608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.74621834 eV
energy without entropy = -843.75781416 energy(sigma->0) = -843.75008362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3211072E-02 (-0.5087356E-04)
number of electron 560.0000288 magnetization
augmentation part 41.5784883 magnetization
Broyden mixing:
rms(total) = 0.42846E-02 rms(broyden)= 0.42821E-02
rms(prec ) = 0.69440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
4.9219 2.7919 2.4621 1.0900 1.0900 1.0923 1.0923 0.9278 0.8506 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78029.47163020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.88545376
PAW double counting = 82017.59474390 -81620.74542383
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5230.04930117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.74942942 eV
energy without entropy = -843.76102524 energy(sigma->0) = -843.75329469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3725741E-02 (-0.8005600E-04)
number of electron 560.0000288 magnetization
augmentation part 41.5770559 magnetization
Broyden mixing:
rms(total) = 0.36901E-02 rms(broyden)= 0.36867E-02
rms(prec ) = 0.43710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7409
5.6703 2.7810 2.5015 1.0408 1.0408 1.2548 1.1068 1.0066 1.0066 0.8703
0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78037.70551182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90688478
PAW double counting = 82055.99022536 -81659.14590483
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5221.83557676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75315516 eV
energy without entropy = -843.76475098 energy(sigma->0) = -843.75702043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1207997E-02 (-0.2467829E-04)
number of electron 560.0000288 magnetization
augmentation part 41.5768641 magnetization
Broyden mixing:
rms(total) = 0.25502E-02 rms(broyden)= 0.25484E-02
rms(prec ) = 0.30090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
5.9372 2.7667 2.4721 1.7190 1.0831 1.0831 1.0170 1.0170 0.9526 0.8742
0.8742 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78039.00027858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90632529
PAW double counting = 82045.21374511 -81648.36877684
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5220.54210624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75436315 eV
energy without entropy = -843.76595897 energy(sigma->0) = -843.75822843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.7204835E-03 (-0.4040792E-05)
number of electron 560.0000288 magnetization
augmentation part 41.5771606 magnetization
Broyden mixing:
rms(total) = 0.15699E-02 rms(broyden)= 0.15694E-02
rms(prec ) = 0.19349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7848
6.6172 2.9173 2.5318 2.2712 0.9507 0.9507 1.1400 1.1400 1.0216 1.0216
0.9007 0.8697 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78039.41704700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90120462
PAW double counting = 82030.80251735 -81633.95617607
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5220.12231065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75508364 eV
energy without entropy = -843.76667946 energy(sigma->0) = -843.75894891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6428913E-03 (-0.3179179E-05)
number of electron 560.0000288 magnetization
augmentation part 41.5774618 magnetization
Broyden mixing:
rms(total) = 0.78553E-03 rms(broyden)= 0.78494E-03
rms(prec ) = 0.97161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
7.5055 3.5024 2.6252 2.4461 1.0373 1.0373 1.1343 1.1343 1.0490 1.0490
0.8847 0.8847 0.8191 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78039.88592538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89626792
PAW double counting = 82027.34300384 -81630.49648036
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5219.64932067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75572653 eV
energy without entropy = -843.76732235 energy(sigma->0) = -843.75959180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1987983E-03 (-0.2148858E-05)
number of electron 560.0000288 magnetization
augmentation part 41.5775944 magnetization
Broyden mixing:
rms(total) = 0.50033E-03 rms(broyden)= 0.49964E-03
rms(prec ) = 0.58898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8430
7.7382 3.6923 2.6796 2.4324 1.3073 1.2079 1.2079 0.9960 0.9960 1.0286
1.0286 0.8527 0.8527 0.8125 0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78040.07186030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89584959
PAW double counting = 82026.84418692 -81629.99783733
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5219.46299233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75592533 eV
energy without entropy = -843.76752115 energy(sigma->0) = -843.75979060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5818200E-04 (-0.9689370E-06)
number of electron 560.0000288 magnetization
augmentation part 41.5774472 magnetization
Broyden mixing:
rms(total) = 0.49713E-03 rms(broyden)= 0.49695E-03
rms(prec ) = 0.54366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
7.8329 3.9092 2.8227 2.4090 1.9574 1.0044 1.0044 1.1745 1.1745 1.0505
1.0077 0.9351 0.9351 0.8269 0.8269 0.7945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78040.08849436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89776000
PAW double counting = 82028.47263591 -81631.62610590
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5219.44850728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75598351 eV
energy without entropy = -843.76757933 energy(sigma->0) = -843.75984878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2985010E-04 (-0.3145405E-06)
number of electron 560.0000288 magnetization
augmentation part 41.5774837 magnetization
Broyden mixing:
rms(total) = 0.34302E-03 rms(broyden)= 0.34299E-03
rms(prec ) = 0.37067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
8.0366 4.4002 2.8575 2.4382 2.1701 1.0769 1.0769 1.0529 1.0529 1.1117
1.1117 1.0515 1.0515 0.8686 0.8686 0.8299 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78040.06318359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89775125
PAW double counting = 82029.32272988 -81632.47552276
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5219.47451625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75601336 eV
energy without entropy = -843.76760918 energy(sigma->0) = -843.75987863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9346906E-05 (-0.1918643E-06)
number of electron 560.0000288 magnetization
augmentation part 41.5774837 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46062.30796131
-Hartree energ DENC = -78040.06362905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89816084
PAW double counting = 82029.61159873 -81632.76432579
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5219.47455555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.75602271 eV
energy without entropy = -843.76761853 energy(sigma->0) = -843.75988798
--------------------------------------------------------------------------------------------------------
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 -90.2385 2 -90.2671 3 -90.1357 4 -89.9931 5 -90.0079
6 -90.2259 7 -90.3153 8 -90.1416 9 -90.2168 10 -89.8669
11 -89.9692 12 -90.3240 13 -90.2143 14 -90.1167 15 -90.3785
16 -90.2465 17 -91.0077 18 -90.0061 19 -90.2940 20 -90.1961
21 -90.3144 22 -90.1764 23 -90.1481 24 -90.5927 25 -89.9875
26 -90.4631 27 -90.1923 28 -91.1247 29 -90.6625 30 -90.3915
31 -90.6976 32 -75.4979 33 -76.2138 34 -76.1376 35 -75.9544
36 -76.5119 37 -76.0453 38 -76.1334 39 -75.7860 40 -76.0833
41 -76.1750 42 -76.0914 43 -75.6961 44 -76.1427 45 -76.2252
46 -76.1468 47 -76.5287 48 -75.5255 49 -75.9460 50 -76.0934
51 -75.9535 52 -76.4898 53 -76.1470 54 -76.1460 55 -76.1173
56 -76.0728 57 -76.1897 58 -76.0729 59 -76.2297 60 -76.0828
61 -76.0430 62 -76.3557 63 -75.5260 64 -76.4013 65 -76.1203
66 -76.7661 67 -76.5597 68 -76.3386 69 -76.1033 70 -76.4452
71 -76.0935 72 -76.2560 73 -76.0762 74 -76.4215 75 -76.2138
76 -76.5703 77 -76.2380 78 -76.2126 79 -75.5524 80 -76.0286
81 -76.0823 82 -76.4768 83 -76.5507 84 -76.1527 85 -76.1433
86 -76.8080 87 -76.0727 88 -76.4336 89 -76.0601 90 -76.3467
91 -76.1321 92 -76.2647 93 -76.1457 94 -75.8566 95 -76.4035
96 -76.2544 97 -76.2002 98 -76.1903 99 -75.7292 100 -75.7105
101 -74.6598 102 -38.9859 103 -40.7311 104 -39.0246 105 -40.6990
106 -38.9961 107 -40.7700 108 -39.0285 109 -40.7618 110 -40.2663
111 -40.2300 112 -40.4391 113 -40.0446 114 -39.8276 115 -40.0191
116 -37.5976 117 -38.6126
E-fermi : -1.0550 XC(G=0): -6.1501 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8045 2.00000
3 -21.6847 2.00000
4 -21.6094 2.00000
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205 -4.2191 2.00000
206 -4.2089 2.00000
207 -4.1756 2.00000
208 -4.1654 2.00000
209 -4.1471 2.00000
210 -4.1285 2.00000
211 -4.1103 2.00000
212 -4.0591 2.00000
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240 -3.4060 2.00000
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248 -3.2337 2.00000
249 -3.2296 2.00000
250 -3.1916 2.00000
251 -3.1668 2.00000
252 -3.1380 2.00000
253 -3.1348 2.00000
254 -3.0915 2.00000
255 -3.0766 2.00000
256 -3.0707 2.00000
257 -3.0577 2.00000
258 -3.0473 2.00000
259 -3.0285 2.00000
260 -3.0244 2.00000
261 -2.9970 2.00000
262 -2.9807 2.00000
263 -2.9703 2.00000
264 -2.9470 2.00000
265 -2.9096 2.00000
266 -2.8457 2.00000
267 -2.8174 2.00000
268 -2.7932 2.00000
269 -2.7545 2.00000
270 -2.7481 2.00000
271 -2.6937 2.00000
272 -2.6503 2.00000
273 -2.6076 2.00000
274 -2.6017 2.00000
275 -2.5352 2.00000
276 -2.5181 2.00000
277 -2.4657 2.00000
278 -2.4211 2.00000
279 -2.0650 2.00000
280 -1.2234 2.00007
281 2.4689 -0.00000
282 3.0703 -0.00000
283 3.2996 -0.00000
284 3.7515 -0.00000
285 4.1730 -0.00000
286 4.3732 0.00000
287 4.3946 0.00000
288 4.4368 0.00000
289 4.5501 0.00000
290 4.6727 0.00000
291 4.7366 0.00000
292 4.9329 0.00000
293 5.0871 0.00000
294 5.1004 0.00000
295 5.2207 0.00000
296 5.2452 0.00000
297 5.3160 0.00000
298 5.3536 0.00000
299 5.4069 0.00000
300 5.4729 0.00000
301 5.4806 0.00000
302 5.6018 0.00000
303 5.7159 0.00000
304 5.7891 0.00000
305 5.8362 0.00000
306 5.8986 0.00000
307 5.9426 0.00000
308 6.0331 0.00000
309 6.0876 0.00000
310 6.1405 0.00000
311 6.1968 0.00000
312 6.2003 0.00000
313 6.2372 0.00000
314 6.2901 0.00000
315 6.3184 0.00000
316 6.3534 0.00000
317 6.3764 0.00000
318 6.3964 0.00000
319 6.4554 0.00000
320 6.4694 0.00000
321 6.5073 0.00000
322 6.5485 0.00000
323 6.5760 0.00000
324 6.6276 0.00000
325 6.6322 0.00000
326 6.6936 0.00000
327 6.7086 0.00000
328 6.7484 0.00000
329 6.7549 0.00000
330 6.7926 0.00000
331 6.8131 0.00000
332 6.8421 0.00000
333 6.8696 0.00000
334 6.8850 0.00000
335 6.9467 0.00000
336 6.9790 0.00000
337 7.0072 0.00000
338 7.0357 0.00000
339 7.0406 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7774 2.00000
3 -21.7196 2.00000
4 -21.6368 2.00000
5 -21.5438 2.00000
6 -21.5207 2.00000
7 -21.5009 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.202 26.795 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.795 37.396 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.002 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.201 0.012 0.073 -0.082 -0.007 -0.032
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0.201 -0.119 5.979 0.058 -0.117 -1.968 -0.015 0.045
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0.073 -0.041 -0.117 0.020 5.974 0.045 -0.009 -1.964
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.735 0.003
-0.032 0.019 0.045 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57546.17530 57684.65085-69168.70673 18.62067 299.33851 -155.81246
Hartree 67621.18011 67369.47755-56950.54536 31.17738 329.88099 -85.04059
E(xc) -2608.99499 -2607.17123 -2608.75420 0.73427 -0.09577 -0.31637
Local ************************118217.93803 -28.26136 -639.91362 205.31309
n-local -800.91914 -790.71467 -775.68864 -9.53044 -2.57865 -1.50246
augment 336.36228 330.20983 328.64067 0.16748 0.66907 2.52439
Kinetic 10547.59359 10450.28983 10424.87111 -0.50779 9.35826 37.41013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5360688 -30.5256294 -48.6479335 12.4002204 -3.3412103 2.5757314
in kB -14.7909318 -21.9858293 -35.0382673 8.9311551 -2.4064787 1.8551490
external PRESSURE = -23.9383428 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.434E+01 0.106E+02 0.740E+02 -.391E+01 -.983E+01 -.738E+02 -.444E+00 -.713E+00 -.791E-01 -.127E-03 -.151E-03 -.679E-04
0.225E+01 0.766E+01 0.232E+03 -.240E+01 -.745E+01 -.231E+03 0.767E-01 -.272E+00 -.353E+00 0.290E-04 -.132E-04 0.355E-03
0.399E+02 0.534E+02 -.457E+03 -.399E+02 -.546E+02 0.457E+03 -.824E-01 0.121E+01 0.273E-01 -.398E-04 -.704E-04 0.550E-03
0.222E+01 -.921E+01 0.508E+03 -.255E+01 0.119E+02 -.510E+03 0.328E+00 -.270E+01 0.142E+01 -.221E-04 -.185E-03 0.303E-03
0.162E+02 -.150E+01 -.753E+02 -.136E+02 0.243E+01 0.759E+02 -.276E+01 -.535E+00 -.117E+01 -.267E-03 -.942E-04 -.204E-03
0.814E+01 0.264E+00 0.375E+03 -.796E+01 -.937E-01 -.376E+03 -.190E+00 -.155E+00 0.247E+00 -.103E-03 -.101E-03 0.663E-03
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0.894E+02 -.470E+02 0.892E+03 -.116E+03 0.426E+02 -.913E+03 0.262E+02 0.446E+01 0.203E+02 0.335E-03 -.314E-03 0.508E-03
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0.689E+02 -.476E+02 0.909E+03 -.902E+02 0.409E+02 -.934E+03 0.214E+02 0.664E+01 0.248E+02 0.176E-04 -.167E-03 0.166E-03
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.240E-06 -.879E-04 0.131E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.231E-04 -.137E-03 0.426E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.327E+00 -.187E-04 -.268E-04 0.113E-03
-.418E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.188E-04 0.102E-03 0.543E-04
-.288E+02 0.388E+02 -.269E+02 0.342E+02 -.421E+02 0.222E+02 -.540E+01 0.322E+01 0.467E+01 0.155E-03 -.118E-03 -.230E-04
0.453E+02 0.542E+02 -.950E+02 -.511E+02 -.588E+02 0.916E+02 0.577E+01 0.463E+01 0.340E+01 -.662E-05 0.544E-04 0.721E-04
0.483E+02 -.748E+02 -.146E+03 -.533E+02 0.814E+02 0.145E+03 0.500E+01 -.660E+01 0.517E+00 0.421E-04 -.901E-04 0.887E-04
-.257E+02 0.745E+02 -.161E+03 0.280E+02 -.823E+02 0.161E+03 -.228E+01 0.779E+01 -.333E+00 -.440E-04 0.497E-04 0.192E-03
0.259E+02 -.379E+01 -.196E+03 -.302E+02 0.122E+01 0.202E+03 0.425E+01 0.259E+01 -.647E+01 0.152E-05 -.695E-06 0.138E-03
-.812E+02 -.409E+02 -.164E+03 0.878E+02 0.452E+02 0.166E+03 -.693E+01 -.414E+01 -.177E+01 -.851E-04 -.135E-03 0.413E-04
-.171E+02 0.789E+01 -.165E+03 0.173E+02 -.792E+01 0.165E+03 -.223E+01 0.145E+01 -.400E+01 -.696E-04 -.403E-04 -.996E-04
0.370E+02 -.635E+02 -.176E+03 -.363E+02 0.625E+02 0.175E+03 0.103E+01 -.233E+01 -.304E+01 -.824E-05 0.241E-04 0.233E-03
-----------------------------------------------------------------------------------------------
-.797E+02 -.875E+02 0.454E+02 0.647E-12 -.185E-12 0.270E-11 0.797E+02 0.874E+02 -.454E+02 0.117E-02 -.307E-02 0.348E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.006847 0.072285 0.143714
3.59852 1.21201 7.19910 -0.071646 -0.059335 -0.002793
2.96187 0.86720 14.27223 -0.030179 0.025217 0.063170
0.93550 3.87752 3.50982 -0.000574 -0.035046 0.033451
0.86725 3.72603 10.84013 -0.142092 0.402774 -0.530983
3.38170 3.61775 5.35951 -0.006141 0.016529 -0.023973
3.32997 3.40082 12.57927 -0.007531 -0.045454 -0.035291
1.21249 6.15458 8.95201 -0.090875 -0.193744 0.250941
3.65594 6.08705 7.18763 -0.020578 0.009274 0.100639
3.12376 5.80826 14.41684 0.219685 0.255775 0.708101
1.06302 8.73520 3.43736 0.005132 -0.003511 0.025846
0.81718 8.54004 10.86348 0.288800 -0.108965 -0.024525
3.46113 8.49872 5.35635 -0.012973 -0.033998 -0.025861
3.32670 8.18929 12.62488 -0.054849 0.118275 -0.034439
6.04509 1.69179 9.06343 0.026139 -0.052683 -0.142899
8.42924 0.96791 7.22369 0.069621 -0.026677 -0.039177
7.92254 1.18417 14.44470 -0.000279 0.097534 0.105241
5.77098 3.59982 3.48316 0.046787 -0.008870 0.053881
5.80366 4.14238 10.80307 -0.236336 0.823255 -0.173654
8.20936 3.39079 5.37960 0.028845 0.036618 -0.023408
8.12594 3.44365 12.55946 -0.076426 -0.016971 0.039822
6.11699 6.61877 9.02632 -0.064238 -0.057611 0.165224
8.49158 5.89577 7.15046 0.044160 0.029057 0.073470
7.96040 6.40550 15.27646 0.041678 -0.113237 0.062659
5.84218 8.47711 3.46119 0.040834 0.001026 0.058931
5.70641 9.01642 10.85556 0.343052 -0.662748 0.644233
8.30775 8.28976 5.30811 -0.000536 0.015140 -0.043547
8.15416 8.34133 12.76784 -0.007933 0.051852 0.007144
9.40202 3.78041 15.24278 -0.099162 -0.016521 -0.012872
5.30490 2.09887 15.26837 -0.016613 -0.181344 -0.148706
5.87782 4.82261 16.70412 -1.673970 1.502317 2.557956
0.65333 0.17188 2.42458 -0.011241 -0.009692 -0.003859
0.74994 0.30361 10.27605 -0.127238 0.028178 -0.113173
2.89341 2.36961 6.29161 0.001099 0.024750 0.006377
2.97269 1.83012 12.94752 0.005819 0.014143 -0.028802
1.46045 2.64167 2.52413 0.007065 0.033025 -0.013048
1.47769 2.71859 9.72552 -0.023587 -0.153193 -0.109071
4.03057 4.79419 6.27937 0.020518 -0.087723 -0.033113
3.46257 4.28695 13.94578 0.050555 0.450831 0.389604
4.48867 3.03385 4.31613 0.036315 -0.019931 -0.019281
4.32554 3.67707 11.26406 -0.473315 -0.672256 1.311748
2.12600 4.26732 4.55778 -0.049047 0.021530 -0.009624
1.88661 3.95851 12.04569 0.017987 0.026002 0.002777
2.56083 0.70821 8.35057 0.040444 -0.003069 -0.044869
1.47369 0.71787 14.92605 0.013646 0.009794 0.004200
0.09234 1.43359 7.87808 -0.042222 0.024197 -0.058397
8.73374 2.24841 15.41211 -0.021046 0.039637 -0.007027
0.45069 5.09392 2.57366 -0.008159 -0.003396 0.003168
0.64666 5.15975 10.10701 -0.233480 0.141148 -0.414406
2.96019 7.25541 6.28748 -0.016342 0.062460 -0.035850
3.66038 6.70367 13.14627 0.020698 -0.223448 0.203866
1.57142 7.45479 2.50207 0.002795 -0.010541 -0.006665
1.35941 7.60751 9.65855 -0.030412 0.098699 0.008956
4.06550 9.69238 6.28906 0.022056 -0.043646 -0.007468
3.63767 9.19399 13.86598 0.016164 -0.024909 -0.018407
4.59993 7.91068 4.35144 0.027336 0.002368 -0.002629
4.24174 8.50351 11.33393 0.373143 0.199268 -0.401003
2.23129 9.13437 4.50555 -0.034429 0.023361 -0.002823
1.77850 8.44398 12.17501 0.022010 -0.008269 0.010600
2.65578 5.64968 8.40041 0.061266 0.022350 -0.089408
0.23574 6.28246 7.66394 -0.021563 0.058382 -0.092661
9.06322 5.28940 15.87608 -0.002969 -0.013911 0.089408
5.39286 9.64919 2.45196 0.009309 -0.014120 -0.011478
5.56414 0.80571 10.34677 0.092964 -0.038299 0.206361
7.92117 1.92295 6.01240 -0.026834 0.038397 0.011641
7.62276 1.95171 13.02308 0.021596 0.004239 -0.033206
6.29447 2.33133 2.54012 -0.012260 0.015557 -0.010789
6.37552 3.18754 9.61375 0.072596 -0.068781 0.150536
8.52188 4.35878 6.64657 -0.006957 -0.102723 -0.063391
8.93664 4.18289 13.73281 0.003897 0.018862 -0.062745
9.45771 3.23266 4.35854 0.069369 -0.026500 -0.029240
9.17844 3.20512 11.41567 1.175552 -0.309915 -1.839630
6.93539 3.97313 4.56129 -0.059911 0.016337 -0.016007
6.83687 4.25384 12.05677 -0.018981 0.017650 -0.035022
7.34988 0.97375 8.43341 -0.073529 0.022905 0.046090
6.50977 0.94139 15.25670 0.035056 -0.048105 -0.018294
4.90850 1.83569 7.92020 0.050617 0.010847 0.050410
3.84535 1.45196 15.53075 -0.237896 -0.189798 -0.063823
5.35614 4.78866 2.48025 -0.006278 0.006007 -0.033552
5.68422 5.66589 10.26642 -0.175005 0.059289 -0.351128
8.00619 6.80270 5.89388 -0.029962 0.049666 -0.024921
8.07217 7.00308 13.73527 0.016381 0.035816 -0.120372
6.33458 7.19421 2.52223 0.007333 0.008563 -0.009097
6.27448 8.11851 9.63065 -0.000697 0.097938 -0.092985
8.62408 9.22829 6.60010 0.010879 -0.042616 -0.011857
8.63182 9.53243 13.90316 0.007698 -0.029412 -0.024739
9.55504 8.15649 4.28762 0.073654 -0.023715 -0.014415
9.08290 8.09782 11.38952 -0.787852 0.252735 1.749954
7.03777 8.88650 4.49301 -0.074663 0.046323 -0.032911
6.71519 8.84702 12.16747 -0.016819 -0.001015 -0.026292
7.51958 6.08489 8.43223 -0.008659 -0.012259 -0.037212
6.55465 5.57953 15.43007 -0.476490 0.309268 -0.416374
5.02470 6.66391 7.83341 -0.016055 0.018223 -0.076459
3.90035 5.99849 15.89643 -1.330733 2.146154 1.477263
5.52887 3.26010 16.34508 -0.544485 0.793822 0.083296
5.29567 2.66537 13.72530 0.010319 0.031989 -0.170543
8.09051 7.60799 16.37526 0.023514 0.086989 0.054068
1.17742 3.56093 15.75581 0.109218 -0.021000 0.005069
1.58515 6.32009 14.61297 -0.096773 -0.008215 -0.083842
7.03579 4.46095 17.80768 0.576310 -0.008483 0.683630
4.65741 5.94577 18.09325 4.118347 -3.209298 1.769746
0.96103 1.11568 2.52083 0.002563 -0.016140 -0.007855
1.90207 2.92574 1.70741 0.007611 -0.015403 0.004467
0.89076 5.98822 2.57460 0.008996 0.005788 -0.002856
2.00258 7.70348 1.66802 0.000283 -0.011641 0.018818
5.72800 0.84158 2.53904 0.004661 -0.012803 -0.023022
6.67070 2.59686 1.68494 0.002475 -0.011059 0.008341
5.73064 5.71084 2.54542 0.014344 0.016095 -0.003679
6.72419 7.44694 1.66909 0.006978 -0.016641 0.013993
5.98479 2.24845 13.16236 0.010880 -0.004676 -0.013566
0.79479 0.16216 14.49507 -0.005319 -0.004671 -0.003320
7.49379 8.37021 16.28542 0.000355 -0.002613 0.033180
1.43193 2.61463 15.78169 0.017696 -0.001705 0.005891
1.09781 5.99498 15.39366 -0.036613 0.020193 0.026121
7.83967 4.97423 17.99936 -0.370017 0.174479 -0.186106
5.18446 5.60900 19.02395 -2.028741 1.424520 -3.388493
3.54740 6.71865 16.77180 1.701250 -3.323397 -3.411071
-----------------------------------------------------------------------------------
total drift: -0.007399 -0.047301 0.044398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.7560227062 eV
energy without entropy= -843.7676185258 energy(sigma->0) = -843.75988798
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.474 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.961 0.475 2.061
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.997 0.526 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.941 0.466 2.026
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.435 1.928
29 0.623 0.954 0.471 2.048
30 0.629 0.988 0.507 2.125
31 0.608 0.853 0.390 1.851
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 2.994 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.988 0.006 4.232
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.952 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.970 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.239 2.979 0.006 4.225
93 1.231 3.007 0.005 4.242
94 1.243 2.871 0.006 4.120
95 1.231 2.998 0.005 4.234
96 1.246 2.983 0.011 4.240
97 1.243 2.957 0.011 4.211
98 1.246 2.957 0.011 4.215
99 1.244 2.962 0.011 4.217
100 1.241 2.965 0.010 4.215
101 1.275 2.738 0.006 4.019
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 0.154
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 0.151 0.006 0.000 0.157
116 0.125 0.003 0.000 0.128
117 0.101 0.002 0.000 0.104
--------------------------------------------------
tot 108.08 238.93 16.02 363.02
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1010.177
User time (sec): 825.399
System time (sec): 184.779
Elapsed time (sec): 1010.355
Maximum memory used (kb): 944308.
Average memory used (kb): N/A
Minor page faults: 283695
Major page faults: 0
Voluntary context switches: 20881