iterations/neb0_image08_iter28_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 04:50:26
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 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 1.64 78 1.64 35 1.65
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.351 0.538- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.598 0.616- 94 1.61 39 1.63 99 1.64 51 1.65
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.656 0.653- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.221 0.653- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.606 0.497 0.720- 95 1.65 92 1.66 100 1.66 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.65 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.356 0.442 0.596- 10 1.63 7 1.64
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.515- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.64
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 14 1.62 10 1.65
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.62
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.928 0.543 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.718 0.587- 28 1.66 24 1.66
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.579 0.663- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.400 0.618 0.676- 117 0.96 10 1.61
95 0.555 0.344 0.698- 30 1.61 31 1.65
96 0.543 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.649 0.623- 114 0.98 10 1.64
100 0.733 0.451 0.763- 115 0.97 31 1.66
101 0.506 0.582 0.766- 116 0.98 31 1.67
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.657- 99 0.98
115 0.810 0.515 0.768- 100 0.97
116 0.534 0.574 0.806- 101 0.98
117 0.370 0.673 0.707- 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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304414470 0.089262680 0.609408890
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342608840 0.351065210 0.537645170
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319016930 0.598245320 0.616291960
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340670460 0.841376660 0.538662180
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811962360 0.122176820 0.616937870
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.833004300 0.353675790 0.536164550
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811967360 0.656474590 0.652903420
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835766570 0.855850000 0.545251630
0.964621880 0.388429620 0.650614900
0.543272470 0.220619720 0.652911850
0.605870250 0.497082360 0.719963460
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305382320 0.189600050 0.552857420
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355609950 0.442272360 0.596303010
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193381540 0.406623410 0.514507500
0.261885800 0.073200270 0.356510000
0.151091940 0.073943430 0.637052560
0.008559350 0.147641230 0.336342060
0.895941620 0.231464920 0.658015870
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.376233680 0.688807070 0.561532070
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372874920 0.943537320 0.591793360
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182096050 0.866445410 0.519720510
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927911710 0.542877710 0.677965400
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782188840 0.200378350 0.555897460
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916472180 0.429700200 0.586168780
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701062320 0.437039830 0.514637910
0.753356380 0.100451130 0.360046030
0.666562810 0.100176630 0.651846430
0.502812360 0.188906410 0.338139770
0.395211620 0.148546210 0.663041640
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826645330 0.717867430 0.586885230
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885388980 0.978684780 0.593571100
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688531290 0.908241280 0.519399960
0.770772090 0.624976230 0.359995680
0.665796620 0.578539890 0.662782320
0.514737690 0.684396840 0.334435130
0.400470300 0.618006390 0.675758170
0.555365920 0.343710920 0.698202210
0.543209970 0.274559380 0.586175090
0.830788950 0.780913090 0.699082830
0.120979920 0.365409730 0.672374090
0.159815240 0.649364710 0.623236460
0.733013980 0.451426330 0.763460530
0.506375840 0.582067260 0.765718460
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.613744840 0.230801140 0.562220480
0.081260990 0.016797200 0.618621290
0.769556060 0.858990390 0.695246960
0.146939080 0.268223240 0.673418530
0.110033560 0.616302410 0.656774950
0.809544340 0.514589630 0.767676740
0.534465070 0.573731530 0.805826240
0.369620490 0.673165130 0.707155120
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30441447 0.08926268 0.60940889
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34260884 0.35106521 0.53764517
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31901693 0.59824532 0.61629196
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34067046 0.84137666 0.53866218
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81196236 0.12217682 0.61693787
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83300430 0.35367579 0.53616455
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81196736 0.65647459 0.65290342
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83576657 0.85585000 0.54525163
0.96462188 0.38842962 0.65061490
0.54327247 0.22061972 0.65291185
0.60587025 0.49708236 0.71996346
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30538232 0.18960005 0.55285742
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35560995 0.44227236 0.59630301
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19338154 0.40662341 0.51450750
0.26188580 0.07320027 0.35651000
0.15109194 0.07394343 0.63705256
0.00855935 0.14764123 0.33634206
0.89594162 0.23146492 0.65801587
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37623368 0.68880707 0.56153207
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37287492 0.94353732 0.59179336
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18209605 0.86644541 0.51972051
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92791171 0.54287771 0.67796540
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78218884 0.20037835 0.55589746
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91647218 0.42970020 0.58616878
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70106232 0.43703983 0.51463791
0.75335638 0.10045113 0.36004603
0.66656281 0.10017663 0.65184643
0.50281236 0.18890641 0.33813977
0.39521162 0.14854621 0.66304164
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82664533 0.71786743 0.58688523
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88538898 0.97868478 0.59357110
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68853129 0.90824128 0.51939996
0.77077209 0.62497623 0.35999568
0.66579662 0.57853989 0.66278232
0.51473769 0.68439684 0.33443513
0.40047030 0.61800639 0.67575817
0.55536592 0.34371092 0.69820221
0.54320997 0.27455938 0.58617509
0.83078895 0.78091309 0.69908283
0.12097992 0.36540973 0.67237409
0.15981524 0.64936471 0.62323646
0.73301398 0.45142633 0.76346053
0.50637584 0.58206726 0.76571846
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61374484 0.23080114 0.56222048
0.08126099 0.01679720 0.61862129
0.76955606 0.85899039 0.69524696
0.14693908 0.26822324 0.67341853
0.11003356 0.61630241 0.65677495
0.80954434 0.51458963 0.76767674
0.53446507 0.57373153 0.80582624
0.36962049 0.67316513 0.70715512
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96631201 0.86980412 14.27703646
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33849017 3.42089175 12.59577900
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10860305 5.82949384 14.43829083
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31960198 8.19864342 12.61960518
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91202106 1.19053003 14.45342300
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11706046 3.44633007 12.56109150
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91206979 6.39689848 15.29601239
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14397690 8.33967627 12.77398071
9.39958428 3.78498251 15.24239768
5.29382079 2.14978915 15.29620989
5.90379359 4.84372958 16.86707355
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97574305 1.84752356 12.95216672
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46517715 4.30964340 13.96999610
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88437161 3.96226863 12.05371707
2.55189904 0.71328685 8.35220220
1.47228821 0.72052844 14.92466352
0.08340505 1.43866339 7.87971415
8.73034185 2.25546825 15.41578524
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66614137 6.71195651 13.15539365
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63341254 9.19412958 13.86434546
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77440218 8.44292134 12.17584580
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.04186863 5.28997413 15.88315644
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62189836 1.95255076 13.02338781
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93039819 4.18713625 13.73257460
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83137559 4.25865596 12.05677227
7.34094564 0.97882796 8.43504318
6.49520132 0.97615314 15.27124957
4.89956454 1.84076451 7.92183033
3.85106849 1.44748181 15.53352737
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05509662 6.99512996 13.74935937
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62751355 9.53661768 13.90599379
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70926922 8.85019367 12.16833605
7.51064989 6.08996838 8.43386359
6.48773532 5.63747782 15.52745210
5.01576877 6.66898182 7.83503921
3.90231075 6.02205203 15.83144616
5.41166324 3.34922919 16.35725795
5.29321177 2.67539446 13.73272243
8.09547338 7.60946704 16.37788883
1.17886705 3.56066934 15.75216502
1.55729084 6.32761753 14.60098435
7.14272279 4.39884262 17.88610899
4.93428823 5.67184964 17.93900705
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.98052612 2.24900016 13.17152149
0.79183309 0.16367729 14.49286162
7.49880051 8.37027724 16.28802330
1.43182142 2.61365308 15.77663383
1.07220222 6.00544790 15.38671336
7.88845910 5.01432602 17.98488501
5.20799867 5.59062362 18.87863929
3.60170033 6.55953644 16.56700386
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1347
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) : 0.4235380E+04 (-0.2386085E+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 = 46083.44194364
-Hartree energ DENC = -76192.63298267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83185300
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00946398
eigenvalues EBANDS = -1928.32989987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.38029447 eV
energy without entropy = 4235.37083049 energy(sigma->0) = 4235.37713981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663531E+04 (-0.4564405E+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 = 46083.44194364
-Hartree energ DENC = -76192.63298267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83185300
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01099375
eigenvalues EBANDS = -6591.86200786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.15028374 eV
energy without entropy = -428.16127749 energy(sigma->0) = -428.15394833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146299E+03 (-0.5124131E+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 = 46083.44194364
-Hartree energ DENC = -76192.63298267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83185300
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07487106
eigenvalues EBANDS = -7106.55575368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.78015226 eV
energy without entropy = -942.85502332 energy(sigma->0) = -942.80510928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1227442E+02 (-0.1222928E+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 = 46083.44194364
-Hartree energ DENC = -76192.63298267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83185300
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08182646
eigenvalues EBANDS = -7118.83713379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05457697 eV
energy without entropy = -955.13640343 energy(sigma->0) = -955.08185245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3987704E+00 (-0.3982584E+00)
number of electron 560.0000422 magnetization
augmentation part 51.8870876 magnetization
Broyden mixing:
rms(total) = 0.81162E+01 rms(broyden)= 0.81106E+01
rms(prec ) = 0.84286E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -76192.63298267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83185300
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08000828
eigenvalues EBANDS = -7119.23408600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.45334736 eV
energy without entropy = -955.53335564 energy(sigma->0) = -955.48001678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080726E+03 (-0.4708933E+02)
number of electron 560.0000353 magnetization
augmentation part 42.2447284 magnetization
Broyden mixing:
rms(total) = 0.37584E+01 rms(broyden)= 0.37561E+01
rms(prec ) = 0.37920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -77517.55761171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.65894218
PAW double counting = 45853.90152375 -45457.26005089
entropy T*S EENTRO = 0.11194348
eigenvalues EBANDS = -5746.39463210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38077066 eV
energy without entropy = -847.49271414 energy(sigma->0) = -847.41808515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4909603E+00 (-0.1483203E+01)
number of electron 560.0000351 magnetization
augmentation part 41.5599938 magnetization
Broyden mixing:
rms(total) = 0.14678E+01 rms(broyden)= 0.14676E+01
rms(prec ) = 0.14965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.2803 1.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -77735.75795022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.76269852
PAW double counting = 65401.68291473 -65004.72015469
entropy T*S EENTRO = 0.02169307
eigenvalues EBANDS = -5539.03812640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88981037 eV
energy without entropy = -846.91150344 energy(sigma->0) = -846.89704139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3738771E+00 (-0.1029965E+00)
number of electron 560.0000354 magnetization
augmentation part 41.7676476 magnetization
Broyden mixing:
rms(total) = 0.59503E+00 rms(broyden)= 0.59499E+00
rms(prec ) = 0.61476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
1.0900 1.0900 2.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -77844.47049414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.78029977
PAW double counting = 75576.33333463 -75179.39035305
entropy T*S EENTRO = 0.04225620
eigenvalues EBANDS = -5433.97009131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51593327 eV
energy without entropy = -846.55818947 energy(sigma->0) = -846.53001867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3281883E-01 (-0.6721839E-01)
number of electron 560.0000352 magnetization
augmentation part 41.7079190 magnetization
Broyden mixing:
rms(total) = 0.14741E+00 rms(broyden)= 0.14715E+00
rms(prec ) = 0.16167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
2.4969 1.1080 1.1080 0.6545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -77986.33380281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54273020
PAW double counting = 83217.19370413 -82820.81214601
entropy T*S EENTRO = 0.02788818
eigenvalues EBANDS = -5297.26060277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48311444 eV
energy without entropy = -846.51100262 energy(sigma->0) = -846.49241050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.4461923E-01 (-0.1410816E-01)
number of electron 560.0000352 magnetization
augmentation part 41.6801200 magnetization
Broyden mixing:
rms(total) = 0.15486E+00 rms(broyden)= 0.15453E+00
rms(prec ) = 0.17473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
2.5038 1.1093 1.1093 0.4432 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -77999.57205771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89815575
PAW double counting = 83038.52109770 -82642.14130554
entropy T*S EENTRO = 0.08751809
eigenvalues EBANDS = -5284.39101814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43849522 eV
energy without entropy = -846.52601331 energy(sigma->0) = -846.46766791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3081586E-01 (-0.3009646E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6789052 magnetization
Broyden mixing:
rms(total) = 0.13918E+00 rms(broyden)= 0.13912E+00
rms(prec ) = 0.15702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.5109 1.1137 1.1137 0.5931 0.5781 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78000.37406062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93977032
PAW double counting = 83013.47571832 -82617.08146634
entropy T*S EENTRO = 0.11906761
eigenvalues EBANDS = -5283.64582327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40767935 eV
energy without entropy = -846.52674696 energy(sigma->0) = -846.44736855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) : 0.1773864E-01 (-0.5992878E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6789737 magnetization
Broyden mixing:
rms(total) = 0.77042E-01 rms(broyden)= 0.76261E-01
rms(prec ) = 0.91617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
2.5367 1.3961 1.0046 1.0046 0.6197 0.6197 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78002.81884365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01026589
PAW double counting = 82943.44341199 -82547.02465321
entropy T*S EENTRO = 0.11502282
eigenvalues EBANDS = -5281.27425917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38994071 eV
energy without entropy = -846.50496353 energy(sigma->0) = -846.42828165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3937649E-02 (-0.5491090E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6705855 magnetization
Broyden mixing:
rms(total) = 0.74685E-01 rms(broyden)= 0.74322E-01
rms(prec ) = 0.88330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
2.5603 1.3911 1.0538 0.9653 0.9653 0.5702 0.5702 0.3316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78022.58435061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29455927
PAW double counting = 82681.86970346 -82285.40252926
entropy T*S EENTRO = 0.12874259
eigenvalues EBANDS = -5261.85124313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38600306 eV
energy without entropy = -846.51474565 energy(sigma->0) = -846.42891726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) :-0.4442218E-03 (-0.1297816E-01)
number of electron 560.0000354 magnetization
augmentation part 41.6726309 magnetization
Broyden mixing:
rms(total) = 0.11583E+00 rms(broyden)= 0.11512E+00
rms(prec ) = 0.13646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
2.5797 1.9451 1.0471 1.0471 0.9717 0.6037 0.6037 0.4908 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78031.25826384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36310560
PAW double counting = 82578.06800599 -82181.55624867
entropy T*S EENTRO = 0.12631704
eigenvalues EBANDS = -5253.28847803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38644728 eV
energy without entropy = -846.51276432 energy(sigma->0) = -846.42855296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1453340E-01 (-0.7120695E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6714984 magnetization
Broyden mixing:
rms(total) = 0.34852E-01 rms(broyden)= 0.34017E-01
rms(prec ) = 0.43351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
2.5832 2.1177 0.6087 0.6087 1.0558 1.0558 0.8535 0.8535 0.7007 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78047.30612605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47966610
PAW double counting = 82378.18710708 -81981.63190380
entropy T*S EENTRO = 0.13345826
eigenvalues EBANDS = -5237.39323010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37191388 eV
energy without entropy = -846.50537214 energy(sigma->0) = -846.41639997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1719047E-02 (-0.1840390E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6706030 magnetization
Broyden mixing:
rms(total) = 0.40845E-01 rms(broyden)= 0.40689E-01
rms(prec ) = 0.50704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
2.5453 2.3416 1.0365 1.0365 0.9964 0.9964 0.6059 0.6059 0.5443 0.5443
0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78059.37712989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53406620
PAW double counting = 82300.70417372 -81904.12596439
entropy T*S EENTRO = 0.13306691
eigenvalues EBANDS = -5225.40096011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37363293 eV
energy without entropy = -846.50669984 energy(sigma->0) = -846.41798856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1274569E-02 (-0.7147947E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6700303 magnetization
Broyden mixing:
rms(total) = 0.17445E-01 rms(broyden)= 0.17179E-01
rms(prec ) = 0.24310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
2.5630 2.5630 1.1971 1.1971 1.0677 1.0677 0.6133 0.6133 0.6703 0.6703
0.5368 0.2329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78065.33964280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56027784
PAW double counting = 82256.72489822 -81860.13864785
entropy T*S EENTRO = 0.13669246
eigenvalues EBANDS = -5219.47505086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37235836 eV
energy without entropy = -846.50905082 energy(sigma->0) = -846.41792251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1803997E-02 (-0.3319719E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6697935 magnetization
Broyden mixing:
rms(total) = 0.20270E-01 rms(broyden)= 0.20157E-01
rms(prec ) = 0.25482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.8622 2.5237 1.5724 0.6140 0.6140 0.9880 0.9880 1.0518 1.0518 0.6785
0.6785 0.5634 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78075.45598454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60192141
PAW double counting = 82230.64786039 -81834.04820723
entropy T*S EENTRO = 0.13877882
eigenvalues EBANDS = -5209.41764584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37416236 eV
energy without entropy = -846.51294118 energy(sigma->0) = -846.42042196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2383812E-02 (-0.1889072E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6708972 magnetization
Broyden mixing:
rms(total) = 0.85002E-02 rms(broyden)= 0.84103E-02
rms(prec ) = 0.11988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
3.4170 2.5527 2.0270 1.0155 1.0155 1.0447 1.0447 0.6128 0.6128 0.6600
0.6600 0.6577 0.5740 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78084.33987631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62765787
PAW double counting = 82243.62412442 -81847.01537095
entropy T*S EENTRO = 0.13919607
eigenvalues EBANDS = -5200.57139189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37654617 eV
energy without entropy = -846.51574223 energy(sigma->0) = -846.42294486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3460221E-02 (-0.2143129E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6708723 magnetization
Broyden mixing:
rms(total) = 0.18870E-01 rms(broyden)= 0.18768E-01
rms(prec ) = 0.21943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
4.0021 2.6051 2.0014 0.6130 0.6130 1.1868 1.1868 0.9837 0.9837 1.0573
0.6774 0.6774 0.5978 0.5224 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78091.02347243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64961934
PAW double counting = 82256.87668759 -81860.26559603
entropy T*S EENTRO = 0.13920442
eigenvalues EBANDS = -5193.91556391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38000639 eV
energy without entropy = -846.51921081 energy(sigma->0) = -846.42640786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2267947E-02 (-0.1097052E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6691556 magnetization
Broyden mixing:
rms(total) = 0.88808E-02 rms(broyden)= 0.88451E-02
rms(prec ) = 0.10442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
4.6847 2.6006 2.3855 0.6128 0.6128 0.9697 0.9697 1.0593 1.0593 0.9589
0.9589 0.6298 0.6298 0.5834 0.5358 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78095.75641681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66596166
PAW double counting = 82267.14216632 -81870.53490212
entropy T*S EENTRO = 0.14056251
eigenvalues EBANDS = -5189.19876053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38227434 eV
energy without entropy = -846.52283685 energy(sigma->0) = -846.42912851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1341365E-02 (-0.2842835E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6694565 magnetization
Broyden mixing:
rms(total) = 0.44211E-02 rms(broyden)= 0.43887E-02
rms(prec ) = 0.53745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
4.8577 2.5578 2.5578 0.6128 0.6128 1.1383 1.1383 0.9614 0.9614 1.0415
1.0415 0.6845 0.6845 0.6243 0.6243 0.5287 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78097.69140910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66467446
PAW double counting = 82286.58563101 -81889.98026545
entropy T*S EENTRO = 0.14039831
eigenvalues EBANDS = -5187.26175956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38361570 eV
energy without entropy = -846.52401401 energy(sigma->0) = -846.43041514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.8770702E-03 (-0.2243856E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6695562 magnetization
Broyden mixing:
rms(total) = 0.43062E-02 rms(broyden)= 0.42412E-02
rms(prec ) = 0.51052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
5.4748 2.6542 2.5319 1.2659 1.2659 0.6127 0.6127 0.9939 0.9939 1.0375
1.0375 0.6621 0.6621 0.7508 0.7508 0.5890 0.5174 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78098.74746837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66235119
PAW double counting = 82293.91427320 -81897.31042291
entropy T*S EENTRO = 0.14048250
eigenvalues EBANDS = -5186.20282302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38449277 eV
energy without entropy = -846.52497527 energy(sigma->0) = -846.43132027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.6845786E-03 (-0.9638696E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6695935 magnetization
Broyden mixing:
rms(total) = 0.23199E-02 rms(broyden)= 0.23124E-02
rms(prec ) = 0.27453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
6.1771 2.8174 2.4971 1.8113 0.6127 0.6127 1.1349 1.1349 0.9630 0.9630
0.9758 0.8966 0.8966 0.6959 0.6959 0.2331 0.6242 0.5287 0.5287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78099.53942155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66198092
PAW double counting = 82295.45995804 -81898.85692071
entropy T*S EENTRO = 0.14024076
eigenvalues EBANDS = -5185.41012945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38517735 eV
energy without entropy = -846.52541811 energy(sigma->0) = -846.43192427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.4143081E-03 (-0.3731717E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6695438 magnetization
Broyden mixing:
rms(total) = 0.19585E-02 rms(broyden)= 0.19505E-02
rms(prec ) = 0.22491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
6.7840 2.9202 2.5352 2.1664 0.6127 0.6127 1.0445 1.0445 1.1941 1.1237
1.1237 0.8532 0.8532 0.8365 0.6754 0.6754 0.2331 0.5966 0.5334 0.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78100.05651763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66179600
PAW double counting = 82295.26578484 -81898.66334497
entropy T*S EENTRO = 0.14035544
eigenvalues EBANDS = -5184.89277996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38559166 eV
energy without entropy = -846.52594710 energy(sigma->0) = -846.43237681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2499428E-03 (-0.1950981E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6695251 magnetization
Broyden mixing:
rms(total) = 0.66472E-03 rms(broyden)= 0.65376E-03
rms(prec ) = 0.83120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
7.1878 3.1536 2.5060 2.5060 1.3719 0.6127 0.6127 1.0878 1.0878 1.0808
1.0808 0.8736 0.8736 0.8311 0.8311 0.6860 0.6860 0.2331 0.5985 0.5323
0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78100.31912984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66216254
PAW double counting = 82294.46876421 -81897.86638970
entropy T*S EENTRO = 0.14017906
eigenvalues EBANDS = -5184.63054249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38584160 eV
energy without entropy = -846.52602066 energy(sigma->0) = -846.43256795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1278612E-03 (-0.1315414E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6694577 magnetization
Broyden mixing:
rms(total) = 0.68506E-03 rms(broyden)= 0.68118E-03
rms(prec ) = 0.78104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
7.3379 3.3344 2.5551 2.4763 1.6611 0.6127 0.6127 1.0306 1.0306 1.0770
1.0770 1.0336 1.0336 0.8176 0.8176 0.6794 0.6794 0.2331 0.6671 0.6267
0.5308 0.5308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78100.44832816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66263317
PAW double counting = 82293.15796722 -81896.55549983
entropy T*S EENTRO = 0.14016353
eigenvalues EBANDS = -5184.50202002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38596946 eV
energy without entropy = -846.52613299 energy(sigma->0) = -846.43269064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4629977E-04 (-0.3912518E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6694703 magnetization
Broyden mixing:
rms(total) = 0.62983E-03 rms(broyden)= 0.62960E-03
rms(prec ) = 0.70891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
7.6725 3.4708 2.6110 2.3969 2.3969 1.1149 1.1149 0.6127 0.6127 1.0815
1.0815 1.0365 1.0365 0.8606 0.8606 0.6874 0.6874 0.7609 0.7609 0.2331
0.5880 0.5320 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78100.43465067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66220735
PAW double counting = 82293.04714324 -81896.44456479
entropy T*S EENTRO = 0.14010738
eigenvalues EBANDS = -5184.51537291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38601576 eV
energy without entropy = -846.52612314 energy(sigma->0) = -846.43271822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2521809E-04 (-0.3206103E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6694923 magnetization
Broyden mixing:
rms(total) = 0.41373E-03 rms(broyden)= 0.41333E-03
rms(prec ) = 0.46338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
7.8449 3.9231 2.6670 2.6427 2.3988 0.6127 0.6127 1.1063 1.1063 1.0319
1.0319 1.1426 1.0840 1.0840 0.8011 0.8011 0.7913 0.7913 0.6864 0.6864
0.2331 0.6005 0.5314 0.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78100.44091328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66219541
PAW double counting = 82292.83620547 -81896.23350290
entropy T*S EENTRO = 0.14007147
eigenvalues EBANDS = -5184.50921179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38604098 eV
energy without entropy = -846.52611245 energy(sigma->0) = -846.43273147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9795709E-05 (-0.1425853E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6694923 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.44194364
-Hartree energ DENC = -78100.44326634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66228875
PAW double counting = 82292.58259272 -81895.97990777
entropy T*S EENTRO = 0.14005519
eigenvalues EBANDS = -5184.50692795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38605077 eV
energy without entropy = -846.52610596 energy(sigma->0) = -846.43273584
--------------------------------------------------------------------------------------------------------
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 -90.0814 2 -90.0923 3 -90.1489 4 -89.8906 5 -89.9629
6 -90.0799 7 -90.2681 8 -90.0195 9 -90.0431 10 -89.7055
11 -89.8905 12 -90.2220 13 -90.0778 14 -89.9870 15 -90.2095
16 -90.0503 17 -90.9914 18 -89.8945 19 -90.1768 20 -90.0448
21 -90.2379 22 -90.0003 23 -89.9707 24 -90.5042 25 -89.8955
26 -90.3454 27 -90.0559 28 -91.0706 29 -90.6392 30 -90.4182
31 -90.3703 32 -75.4428 33 -76.0878 34 -75.9641 35 -76.0117
36 -76.4410 37 -75.9267 38 -75.9573 39 -75.5809 40 -75.9570
41 -76.1040 42 -75.9788 43 -75.6784 44 -75.9552 45 -76.2358
46 -75.9281 47 -76.4952 48 -75.4246 49 -75.9182 50 -75.9181
51 -75.7196 52 -76.4290 53 -76.0282 54 -75.9764 55 -76.1078
56 -75.9642 57 -76.1084 58 -75.9749 59 -76.1421 60 -75.9131
61 -75.8787 62 -76.3246 63 -75.4316 64 -76.2616 65 -75.9219
66 -76.6964 67 -76.4734 68 -76.1913 69 -75.9175 70 -76.3870
71 -75.9743 72 -76.1931 73 -75.9687 74 -76.3291 75 -75.9995
76 -76.5345 77 -76.0492 78 -76.1653 79 -75.4294 80 -75.8715
81 -75.9005 82 -76.3613 83 -76.4790 84 -75.9855 85 -75.9504
86 -76.7449 87 -75.9836 88 -76.3296 89 -75.9806 90 -76.2400
91 -75.9276 92 -76.0734 93 -75.9459 94 -76.1339 95 -76.2622
96 -76.2214 97 -76.1518 98 -76.1899 99 -75.6447 100 -75.7399
101 -76.1005 102 -38.9247 103 -40.6743 104 -38.9379 105 -40.6548
106 -38.9069 107 -40.7001 108 -38.9252 109 -40.7077 110 -40.1958
111 -40.1919 112 -40.4451 113 -40.0460 114 -39.7603 115 -40.0519
116 -40.2209 117 -40.4114
E-fermi : -2.2731 XC(G=0): -6.1322 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1939 2.00000
2 -21.6636 2.00000
3 -21.6162 2.00000
4 -21.5087 2.00000
5 -21.4875 2.00000
6 -21.3794 2.00000
7 -21.3567 2.00000
8 -21.3173 2.00000
9 -21.2874 2.00000
10 -21.2611 2.00000
11 -21.2501 2.00000
12 -21.2276 2.00000
13 -21.1855 2.00000
14 -21.0806 2.00000
15 -21.0626 2.00000
16 -20.9556 2.00000
17 -20.9097 2.00000
18 -20.8917 2.00000
19 -20.8341 2.00000
20 -20.7993 2.00000
21 -20.7470 2.00000
22 -20.7385 2.00000
23 -20.7204 2.00000
24 -20.6854 2.00000
25 -20.6039 2.00000
26 -20.5128 2.00000
27 -20.4477 2.00000
28 -20.4057 2.00000
29 -20.3447 2.00000
30 -20.3101 2.00000
31 -20.2786 2.00000
32 -20.2512 2.00000
33 -20.2467 2.00000
34 -20.1760 2.00000
35 -20.1678 2.00000
36 -20.0930 2.00000
37 -20.0869 2.00000
38 -20.0809 2.00000
39 -20.0411 2.00000
40 -20.0251 2.00000
41 -20.0125 2.00000
42 -19.9410 2.00000
43 -19.9165 2.00000
44 -19.8859 2.00000
45 -19.8621 2.00000
46 -19.8168 2.00000
47 -19.7900 2.00000
48 -19.7804 2.00000
49 -19.7628 2.00000
50 -19.7374 2.00000
51 -19.7161 2.00000
52 -19.7060 2.00000
53 -19.6838 2.00000
54 -19.6693 2.00000
55 -19.6583 2.00000
56 -19.6467 2.00000
57 -19.6406 2.00000
58 -19.6346 2.00000
59 -19.6115 2.00000
60 -19.6085 2.00000
61 -19.6029 2.00000
62 -19.5901 2.00000
63 -19.5871 2.00000
64 -19.5748 2.00000
65 -19.5572 2.00000
66 -19.5376 2.00000
67 -19.5225 2.00000
68 -19.5153 2.00000
69 -19.4749 2.00000
70 -19.3227 2.00000
71 -11.5140 2.00000
72 -11.0831 2.00000
73 -11.0095 2.00000
74 -10.7678 2.00000
75 -10.7398 2.00000
76 -10.7104 2.00000
77 -10.6797 2.00000
78 -10.6446 2.00000
79 -10.5990 2.00000
80 -10.5056 2.00000
81 -10.3174 2.00000
82 -9.9378 2.00000
83 -9.9222 2.00000
84 -9.9129 2.00000
85 -9.7876 2.00000
86 -9.7578 2.00000
87 -9.7278 2.00000
88 -9.7177 2.00000
89 -9.6644 2.00000
90 -9.5827 2.00000
91 -9.5312 2.00000
92 -9.2916 2.00000
93 -9.0450 2.00000
94 -8.8763 2.00000
95 -8.8629 2.00000
96 -8.7687 2.00000
97 -8.7184 2.00000
98 -8.7025 2.00000
99 -8.6419 2.00000
100 -8.6139 2.00000
101 -8.5437 2.00000
102 -8.4862 2.00000
103 -8.4208 2.00000
104 -8.3556 2.00000
105 -8.2836 2.00000
106 -8.2449 2.00000
107 -8.2017 2.00000
108 -8.1099 2.00000
109 -8.0149 2.00000
110 -7.9924 2.00000
111 -7.9863 2.00000
112 -7.9581 2.00000
113 -7.8866 2.00000
114 -7.8776 2.00000
115 -7.8494 2.00000
116 -7.8136 2.00000
117 -7.7916 2.00000
118 -7.7744 2.00000
119 -7.7402 2.00000
120 -7.7035 2.00000
121 -7.6756 2.00000
122 -7.6347 2.00000
123 -7.6226 2.00000
124 -7.5919 2.00000
125 -7.5810 2.00000
126 -7.5175 2.00000
127 -7.4951 2.00000
128 -7.4657 2.00000
129 -7.4504 2.00000
130 -7.4365 2.00000
131 -7.4238 2.00000
132 -7.3756 2.00000
133 -7.3357 2.00000
134 -7.3094 2.00000
135 -7.3012 2.00000
136 -7.2051 2.00000
137 -7.1599 2.00000
138 -7.1383 2.00000
139 -6.9627 2.00000
140 -6.8816 2.00000
141 -6.7185 2.00000
142 -6.3453 2.00000
143 -6.0470 2.00000
144 -5.8186 2.00000
145 -5.7101 2.00000
146 -5.6761 2.00000
147 -5.6325 2.00000
148 -5.5758 2.00000
149 -5.4947 2.00000
150 -5.4666 2.00000
151 -5.4134 2.00000
152 -5.3898 2.00000
153 -5.3630 2.00000
154 -5.3275 2.00000
155 -5.3067 2.00000
156 -5.2777 2.00000
157 -5.2561 2.00000
158 -5.2459 2.00000
159 -5.2204 2.00000
160 -5.2028 2.00000
161 -5.1851 2.00000
162 -5.1368 2.00000
163 -5.1232 2.00000
164 -5.1132 2.00000
165 -5.0981 2.00000
166 -5.0740 2.00000
167 -5.0680 2.00000
168 -4.9679 2.00000
169 -4.9545 2.00000
170 -4.9320 2.00000
171 -4.9021 2.00000
172 -4.8877 2.00000
173 -4.8604 2.00000
174 -4.8227 2.00000
175 -4.8036 2.00000
176 -4.7946 2.00000
177 -4.7681 2.00000
178 -4.7324 2.00000
179 -4.6911 2.00000
180 -4.6768 2.00000
181 -4.6533 2.00000
182 -4.6306 2.00000
183 -4.6203 2.00000
184 -4.6162 2.00000
185 -4.5594 2.00000
186 -4.5470 2.00000
187 -4.5388 2.00000
188 -4.5159 2.00000
189 -4.5147 2.00000
190 -4.4939 2.00000
191 -4.4901 2.00000
192 -4.4139 2.00000
193 -4.4077 2.00000
194 -4.3893 2.00000
195 -4.3772 2.00000
196 -4.3744 2.00000
197 -4.3281 2.00000
198 -4.3237 2.00000
199 -4.3000 2.00000
200 -4.2599 2.00000
201 -4.2264 2.00000
202 -4.1911 2.00000
203 -4.1610 2.00000
204 -4.1404 2.00000
205 -4.1207 2.00000
206 -4.1087 2.00000
207 -4.0869 2.00000
208 -4.0554 2.00000
209 -4.0479 2.00000
210 -4.0339 2.00000
211 -4.0190 2.00000
212 -3.9864 2.00000
213 -3.9632 2.00000
214 -3.9189 2.00000
215 -3.8589 2.00000
216 -3.8471 2.00000
217 -3.8364 2.00000
218 -3.7840 2.00000
219 -3.7742 2.00000
220 -3.7518 2.00000
221 -3.7461 2.00000
222 -3.7306 2.00000
223 -3.7249 2.00000
224 -3.6741 2.00000
225 -3.6394 2.00000
226 -3.6123 2.00000
227 -3.5944 2.00000
228 -3.5817 2.00000
229 -3.5784 2.00000
230 -3.5538 2.00000
231 -3.5392 2.00000
232 -3.5338 2.00000
233 -3.5207 2.00000
234 -3.5082 2.00000
235 -3.4611 2.00000
236 -3.4170 2.00000
237 -3.3957 2.00000
238 -3.3853 2.00000
239 -3.3716 2.00000
240 -3.3440 2.00000
241 -3.3355 2.00000
242 -3.3035 2.00000
243 -3.2746 2.00000
244 -3.2594 2.00000
245 -3.2262 2.00000
246 -3.2069 2.00000
247 -3.1678 2.00000
248 -3.1521 2.00000
249 -3.1400 2.00000
250 -3.1320 2.00000
251 -3.1168 2.00000
252 -3.0976 2.00000
253 -3.0564 2.00000
254 -3.0490 2.00000
255 -3.0298 2.00000
256 -2.9919 2.00000
257 -2.9679 2.00001
258 -2.9400 2.00003
259 -2.9340 2.00003
260 -2.9291 2.00004
261 -2.9215 2.00005
262 -2.8947 2.00010
263 -2.8568 2.00029
264 -2.8544 2.00031
265 -2.8296 2.00060
266 -2.8116 2.00094
267 -2.7493 2.00388
268 -2.7263 2.00618
269 -2.6967 2.01073
270 -2.6491 2.02310
271 -2.6378 2.02708
272 -2.5824 2.05108
273 -2.5213 2.07084
274 -2.5124 2.07066
275 -2.4833 2.05925
276 -2.4721 2.04925
277 -2.4274 1.96491
278 -2.4071 1.89799
279 -2.3730 1.73982
280 -2.3649 1.69375
281 2.6705 -0.00000
282 3.1291 0.00000
283 3.6381 0.00000
284 4.0084 0.00000
285 4.3843 0.00000
286 4.4041 0.00000
287 4.5023 0.00000
288 4.5783 0.00000
289 4.6401 0.00000
290 4.8316 0.00000
291 4.9531 0.00000
292 4.9837 0.00000
293 5.1160 0.00000
294 5.2632 0.00000
295 5.3058 0.00000
296 5.3608 0.00000
297 5.4042 0.00000
298 5.4480 0.00000
299 5.5218 0.00000
300 5.5536 0.00000
301 5.5730 0.00000
302 5.6834 0.00000
303 5.7746 0.00000
304 5.8199 0.00000
305 5.8574 0.00000
306 5.9300 0.00000
307 6.0155 0.00000
308 6.1117 0.00000
309 6.1438 0.00000
310 6.2115 0.00000
311 6.2329 0.00000
312 6.2938 0.00000
313 6.3337 0.00000
314 6.3602 0.00000
315 6.4154 0.00000
316 6.4431 0.00000
317 6.4754 0.00000
318 6.5017 0.00000
319 6.5599 0.00000
320 6.5708 0.00000
321 6.6177 0.00000
322 6.6226 0.00000
323 6.6436 0.00000
324 6.6983 0.00000
325 6.7238 0.00000
326 6.7670 0.00000
327 6.8061 0.00000
328 6.8181 0.00000
329 6.8748 0.00000
330 6.8799 0.00000
331 6.9206 0.00000
332 6.9460 0.00000
333 6.9631 0.00000
334 7.0075 0.00000
335 7.0379 0.00000
336 7.0742 0.00000
337 7.1179 0.00000
338 7.1341 0.00000
339 7.1680 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1756 2.00000
2 -21.7060 2.00000
3 -21.5740 2.00000
4 -21.5074 2.00000
5 -21.4447 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 57516.58107 57568.17450-69001.50238 -1.62846 306.82835 -175.12729
Hartree 67641.88577 67333.96327-56875.44255 23.39886 294.88784 -65.54130
E(xc) -2610.94305 -2608.97935 -2610.60498 0.83068 -0.12371 -0.40786
Local ************************117988.04167 2.23775 -604.20043 198.54086
n-local -803.30295 -795.96030 -778.60410 -9.28554 -0.70475 -3.18911
augment 337.26128 331.10345 328.72146 -0.34935 0.33214 2.94429
Kinetic 10561.48008 10462.72110 10422.87765 -7.65519 3.67483 44.05278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0720976 -27.3195634 -42.9160242 7.5487578 0.6942683 1.2723719
in kB -11.5757938 -19.6766871 -30.9099075 5.4369297 0.5000410 0.9164152
external PRESSURE = -20.7207961 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.538E+02 -.190E+02 -.119E+03 -.669E+02 0.327E+02 0.133E+03 0.132E+02 -.138E+02 -.144E+02 -.143E-03 0.227E-03 0.255E-03
0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.470E-03 -.428E-03 0.107E-02
-.150E+02 0.112E+03 -.341E+03 0.501E+01 -.127E+03 0.322E+03 0.993E+01 0.150E+02 0.191E+02 -.322E-03 0.482E-04 -.959E-04
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0.646E+01 0.610E+02 -.125E+03 -.106E+02 -.768E+02 0.110E+03 0.543E+01 0.155E+02 0.123E+02 -.282E-03 -.201E-03 0.713E-03
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.528E-03 -.500E-03 0.103E-02
-.388E+01 -.146E+03 -.321E+03 -.329E+01 0.167E+03 0.335E+03 0.713E+01 -.211E+02 -.137E+02 -.252E-03 -.509E-03 -.256E-04
-.308E+02 0.589E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.981E-03 0.105E-03 0.853E-03
0.168E+02 0.216E+03 -.895E+03 -.237E+02 -.240E+03 0.910E+03 0.698E+01 0.240E+02 -.143E+02 -.174E-03 0.424E-03 -.588E-03
-.144E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.897E+01 -.506E-04 -.207E-03 0.718E-03
0.807E+02 0.123E+03 -.992E+03 -.931E+02 -.126E+03 0.102E+04 0.122E+02 0.304E+01 -.287E+02 0.720E-05 0.318E-03 -.931E-03
0.711E+02 -.474E+02 0.905E+03 -.932E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.222E-03 -.233E-03 0.122E-02
0.452E+02 -.573E+02 -.112E+03 -.564E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.866E-04 -.272E-03 0.312E-03
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.353E-03 0.595E-03 0.775E-03
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-.603E+02 -.363E+02 0.812E+02 0.754E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 -.643E-03 0.519E-03 0.489E-03
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.163E+00 0.151E+02 0.361E+01 0.579E-03 0.860E-03 0.128E-03
0.462E+02 0.637E+02 -.179E+03 -.601E+02 -.769E+02 0.163E+03 0.130E+02 0.135E+02 0.176E+02 -.543E-03 0.414E-03 0.306E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.416E+01 -.312E-03 0.251E-03 0.733E-03
0.267E+02 0.167E+02 -.388E+03 -.368E+02 -.101E+02 0.400E+03 0.100E+02 -.663E+01 -.119E+02 -.387E-03 0.449E-03 -.984E-04
-.360E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.972E+01 0.739E+01 -.145E+02 -.107E-02 0.106E-04 0.955E-03
0.693E+02 -.107E+03 -.642E+03 -.877E+02 0.106E+03 0.622E+03 0.181E+02 0.361E+00 0.205E+02 0.721E-04 -.488E-03 -.203E-03
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0.407E+02 -.131E+03 -.843E+03 -.129E+02 0.113E+03 0.842E+03 -.274E+02 0.170E+02 0.129E+01 0.361E-03 -.286E-03 -.847E-06
0.686E+02 0.930E+02 -.916E+03 -.758E+02 -.958E+02 0.929E+03 0.730E+01 0.323E+01 -.131E+02 0.143E-03 -.443E-03 -.884E-04
0.909E+01 -.147E+02 -.500E+03 -.300E+02 0.396E+02 0.493E+03 0.209E+02 -.248E+02 0.693E+01 -.577E-04 -.700E-03 -.326E-03
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0.813E+02 -.146E+03 -.683E+03 -.939E+02 0.168E+03 0.655E+03 0.127E+02 -.223E+02 0.278E+02 -.221E-03 0.143E-03 -.530E-03
-.108E+03 0.101E+03 -.915E+03 0.102E+03 -.135E+03 0.929E+03 0.708E+01 0.340E+02 -.148E+02 0.100E-03 -.767E-03 -.135E-03
0.144E+03 -.133E+03 -.856E+03 -.173E+03 0.151E+03 0.840E+03 0.288E+02 -.186E+02 0.161E+02 -.654E-04 -.622E-03 -.324E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 -.742E-04 -.460E-03 -.739E-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 0.129E-03 0.244E-03 0.513E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.118E-03 0.168E-03 0.988E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.527E-05 0.335E-04 0.769E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.945E-05 -.216E-03 0.108E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.518E-04 0.289E-03 0.176E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.190E-04 0.110E-03 0.157E-03
-.288E+02 0.396E+02 -.275E+02 0.341E+02 -.428E+02 0.229E+02 -.534E+01 0.327E+01 0.463E+01 -.831E-04 -.478E-05 -.975E-05
0.452E+02 0.539E+02 -.948E+02 -.509E+02 -.585E+02 0.915E+02 0.573E+01 0.459E+01 0.337E+01 0.632E-04 0.154E-03 -.484E-04
0.480E+02 -.762E+02 -.146E+03 -.530E+02 0.829E+02 0.145E+03 0.501E+01 -.662E+01 0.539E+00 -.913E-05 0.446E-04 -.770E-04
-.252E+02 0.747E+02 -.160E+03 0.274E+02 -.825E+02 0.160E+03 -.227E+01 0.778E+01 -.316E+00 0.874E-05 -.658E-04 -.442E-04
0.255E+02 -.431E+01 -.196E+03 -.298E+02 0.186E+01 0.202E+03 0.420E+01 0.254E+01 -.643E+01 0.366E-04 -.301E-05 -.135E-03
-.794E+02 -.497E+02 -.158E+03 0.859E+02 0.547E+02 0.159E+03 -.648E+01 -.506E+01 -.961E+00 -.165E-04 -.160E-03 -.476E-04
-.593E+01 -.781E+01 -.195E+03 0.804E+01 0.717E+01 0.202E+03 -.203E+01 0.520E+00 -.772E+01 -.514E-05 -.111E-03 -.824E-04
0.434E+02 -.740E+02 -.204E+03 -.460E+02 0.791E+02 0.211E+03 0.249E+01 -.480E+01 -.689E+01 0.342E-04 -.568E-04 -.460E-04
-----------------------------------------------------------------------------------------------
-.926E+02 -.825E+02 0.443E+02 0.497E-12 0.711E-13 0.350E-11 0.927E+02 0.825E+02 -.443E+02 -.198E-03 -.479E-02 0.293E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.034133 0.044530 0.014239
3.58959 1.21708 7.20073 -0.066563 -0.050202 0.021042
2.96631 0.86980 14.27704 -0.044669 0.085055 -0.019262
0.92656 3.88259 3.51145 -0.030661 0.001794 0.090605
0.85831 3.73111 10.84176 0.034071 0.342560 -0.434737
3.37277 3.62283 5.36114 0.018659 0.009171 0.067232
3.33849 3.42089 12.59578 -0.072379 0.207242 0.118470
1.20356 6.15965 8.95365 -0.038362 -0.124756 0.095150
3.64701 6.09212 7.18926 0.022622 0.012958 0.110963
3.10860 5.82949 14.43829 -0.279707 -0.012233 -1.210801
1.05408 8.74028 3.43899 0.010141 0.005473 0.101032
0.80825 8.54511 10.86511 0.317295 -0.109532 -0.029024
3.45220 8.50379 5.35799 -0.001606 -0.043853 0.086582
3.31960 8.19864 12.61961 0.020802 -0.415976 0.171650
6.03615 1.69686 9.06506 0.069284 -0.083930 -0.235012
8.42030 0.97298 7.22532 0.075471 -0.000616 -0.011799
7.91202 1.19053 14.45342 0.030998 0.099041 -0.022118
5.76205 3.60490 3.48479 0.011196 0.025841 0.087603
5.79472 4.14746 10.80471 -0.157640 0.880438 -0.272192
8.20043 3.39586 5.38124 0.035486 0.001089 0.096582
8.11706 3.44633 12.56109 -0.060188 0.012582 0.026613
6.10805 6.62384 9.02796 -0.046936 -0.077700 0.097136
8.48264 5.90085 7.15209 -0.000693 0.030443 0.082305
7.91207 6.39690 15.29601 0.326530 0.016703 -0.084218
5.83325 8.48218 3.46283 -0.000292 0.020108 0.094601
5.69748 9.02149 10.85720 0.424759 -0.667635 0.555250
8.29882 8.29484 5.30974 0.012279 -0.015325 0.124697
8.14398 8.33968 12.77398 -0.010127 -0.075179 0.047790
9.39958 3.78498 15.24240 -0.132777 0.049863 -0.001761
5.29382 2.14979 15.29621 -0.044953 -0.077496 -0.184717
5.90379 4.84373 16.86707 0.266286 -0.410601 0.085198
0.64439 0.17696 2.42622 -0.009407 -0.008583 -0.036415
0.74100 0.30869 10.27768 -0.118731 -0.003319 -0.056462
2.88448 2.37469 6.29324 -0.004242 0.039348 -0.018191
2.97574 1.84752 12.95217 -0.007894 -0.178280 0.142379
1.45151 2.64674 2.52576 0.008032 0.004673 -0.046427
1.46876 2.72366 9.72716 -0.032746 -0.081081 -0.024038
4.02164 4.79926 6.28100 0.010869 -0.108510 -0.058306
3.46518 4.30964 13.97000 -0.070056 0.123858 -0.026424
4.47974 3.03892 4.31776 0.055818 -0.022649 -0.050572
4.31661 3.68215 11.26569 -0.458461 -0.641920 1.378914
2.11706 4.27240 4.55941 -0.070537 0.018202 -0.054254
1.88437 3.96227 12.05372 -0.108399 -0.033599 -0.087965
2.55190 0.71329 8.35220 0.038379 -0.000335 -0.023734
1.47229 0.72053 14.92466 0.037189 -0.002808 -0.043143
0.08341 1.43866 7.87971 -0.019514 0.024510 -0.031303
8.73034 2.25547 15.41579 -0.022443 -0.004901 -0.006276
0.44175 5.09899 2.57529 0.006914 -0.001264 -0.022524
0.63773 5.16482 10.10864 -0.231055 0.093839 -0.310345
2.95125 7.26048 6.28911 -0.022453 0.083059 -0.066962
3.66614 6.71196 13.15539 -0.209727 -0.039571 0.230926
1.56248 7.45987 2.50371 0.004114 -0.015715 -0.038997
1.35048 7.61258 9.66019 -0.041287 0.086648 0.043206
4.05657 9.69745 6.29069 0.018102 -0.061067 -0.040366
3.63341 9.19413 13.86435 0.009962 0.213950 0.075657
4.59099 7.91576 4.35308 0.061453 0.007135 -0.043493
4.23281 8.50859 11.33557 0.482745 0.270981 -0.553248
2.22236 9.13945 4.50719 -0.067632 0.020413 -0.056312
1.77440 8.44292 12.17585 -0.171207 0.063929 -0.064212
2.64685 5.65476 8.40204 0.025325 0.020492 -0.054108
0.22681 6.28753 7.66557 0.004953 0.041236 -0.049132
9.04187 5.28997 15.88316 -0.106966 -0.146223 0.009085
5.38392 9.65427 2.45359 0.029317 -0.018590 -0.032254
5.55520 0.81078 10.34841 0.079709 -0.058721 0.260954
7.91224 1.92803 6.01403 -0.024410 0.061550 -0.025323
7.62190 1.95255 13.02339 -0.039995 -0.037865 0.075376
6.28554 2.33641 2.54176 -0.005696 -0.008576 -0.038134
6.36658 3.19261 9.61539 0.058360 -0.049104 0.197423
8.51294 4.36385 6.64820 -0.008095 -0.108363 -0.087979
8.93040 4.18714 13.73257 0.007248 0.013487 0.012644
9.44878 3.23774 4.36018 0.095776 -0.017992 -0.079156
9.16950 3.21020 11.41731 1.254899 -0.294295 -1.854533
6.92645 3.97821 4.56292 -0.073385 0.020906 -0.053329
6.83138 4.25866 12.05677 -0.046077 0.007167 -0.004112
7.34095 0.97883 8.43504 -0.106564 0.032266 0.074355
6.49520 0.97615 15.27125 0.094968 0.083879 0.099531
4.89956 1.84076 7.92183 0.042617 0.015117 0.058890
3.85107 1.44748 15.53353 -0.239701 -0.102133 0.013381
5.34721 4.79373 2.48188 0.014835 0.009891 -0.051292
5.67529 5.67096 10.26805 -0.181666 0.023753 -0.307377
7.99725 6.80777 5.89551 -0.020165 0.073908 -0.066815
8.05510 6.99513 13.74936 -0.116511 0.128284 -0.120013
6.32564 7.19929 2.52386 0.010314 -0.001444 -0.035670
6.26555 8.12359 9.63228 -0.018846 0.121225 -0.047978
8.61515 9.23336 6.60173 0.005034 -0.072409 -0.059646
8.62751 9.53662 13.90599 -0.125816 0.025312 0.083504
9.54610 8.16156 4.28925 0.096645 -0.006275 -0.075388
9.07397 8.10290 11.39116 -0.813789 0.217363 1.862736
7.02883 8.89158 4.49465 -0.087772 0.051978 -0.078591
6.70927 8.85019 12.16834 -0.047435 -0.001222 0.014877
7.51065 6.08997 8.43386 -0.008777 -0.013163 -0.020315
6.48774 5.63748 15.52745 -0.233717 -0.105122 0.246563
5.01577 6.66898 7.83504 -0.028353 0.016929 -0.075520
3.90231 6.02205 15.83145 0.407473 -0.329893 -0.268327
5.41166 3.34923 16.35726 0.040543 0.453302 0.289784
5.29321 2.67539 13.73272 -0.008353 0.114010 -0.136632
8.09547 7.60947 16.37789 0.069665 0.202168 0.196186
1.17887 3.56067 15.75217 0.025187 0.060596 0.012493
1.55729 6.32762 14.60098 0.065962 -0.083010 0.116919
7.14272 4.39884 17.88611 0.343933 0.000724 -0.025324
4.93429 5.67185 17.93901 -0.015257 -0.042589 0.355415
0.95210 1.12076 2.52247 -0.001153 -0.006548 0.006416
1.89314 2.93082 1.70904 0.006383 -0.011734 0.022062
0.88183 5.99330 2.57623 -0.001657 -0.011223 0.012145
1.99364 7.70856 1.66965 0.000806 -0.008893 0.037422
5.71907 0.84666 2.54068 0.000778 -0.016359 -0.011427
6.66177 2.60193 1.68657 0.001379 -0.005931 0.026693
5.72170 5.71592 2.54705 0.005124 -0.009727 0.009310
6.71525 7.45201 1.67072 0.007611 -0.011895 0.033666
5.98053 2.24900 13.17152 -0.033045 0.001713 0.070266
0.79183 0.16368 14.49286 0.049138 0.036819 0.016799
7.49880 8.37028 16.28802 -0.008512 0.057133 0.031624
1.43182 2.61365 15.77663 -0.004712 0.006198 -0.010246
1.07220 6.00545 15.38671 -0.054989 0.086357 -0.073878
7.88846 5.01433 17.98489 -0.004194 -0.026769 -0.041740
5.20800 5.59062 18.87864 0.075858 -0.120852 -0.581322
3.60170 6.55954 16.56700 -0.176211 0.216354 0.338831
-----------------------------------------------------------------------------------
total drift: 0.015394 -0.013484 0.062851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3860507749 eV
energy without entropy= -846.5261059609 energy(sigma->0) = -846.43273584
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.108
4 0.627 0.982 0.504 2.113
5 0.622 0.991 0.526 2.139
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.468 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.984 0.498 2.111
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.034
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.036 0.561 2.234
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.940 0.465 2.023
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.951 0.469 2.042
30 0.624 0.973 0.495 2.093
31 0.611 0.921 0.449 1.981
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.971 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.992 0.006 4.233
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 2.998 0.006 4.241
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.981 0.006 4.226
52 1.238 2.971 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.242 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.233 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.948 0.006 4.195
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
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 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.023 0.006 4.261
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 1.241 2.949 0.007 4.197
77 1.231 3.005 0.005 4.241
78 1.242 2.975 0.007 4.225
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
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 1.234 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.239 2.996 0.010 4.245
95 1.227 2.997 0.004 4.228
96 1.246 2.980 0.010 4.236
97 1.244 2.958 0.011 4.213
98 1.246 2.957 0.011 4.213
99 1.245 2.959 0.011 4.214
100 1.245 2.950 0.011 4.206
101 1.246 2.941 0.011 4.198
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.151 0.005 0.000 0.157
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.24 16.07 363.42
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1085.737
User time (sec): 888.921
System time (sec): 196.816
Elapsed time (sec): 1086.099
Maximum memory used (kb): 946068.
Average memory used (kb): N/A
Minor page faults: 337492
Major page faults: 0
Voluntary context switches: 25494