iterations/neb0_image08_iter32_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 06:13:21
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 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
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 0.537- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 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 51 1.64 99 1.64
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 59 1.63 88 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 1.63 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 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
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 0.813 0.657 0.653- 97 1.63 92 1.64 82 1.66 62 1.68
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 1.67
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.221 0.653- 95 1.62 78 1.62 96 1.64 76 1.67
31 0.607 0.496 0.720- 95 1.65 92 1.67 100 1.67 101 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 1.64 7 1.66
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 0.355 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 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 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 1.64
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 1.63
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- 12 1.63 14 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 0.926 0.542 0.678- 29 1.67 24 1.68
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 1.64
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 0.666 0.102 0.652- 17 1.65 30 1.67
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 0.826 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 1.67 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 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.67
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.580 0.663- 24 1.64 31 1.67
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.617 0.675- 117 0.97 10 1.61
95 0.553 0.345 0.698- 30 1.62 31 1.65
96 0.543 0.275 0.586- 110 0.98 30 1.64
97 0.831 0.781 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.672- 113 0.98 29 1.63
99 0.159 0.649 0.623- 114 0.98 10 1.64
100 0.734 0.451 0.764- 115 0.97 31 1.67
101 0.506 0.582 0.765- 116 0.97 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 0.613 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 0.617 0.657- 99 0.98
115 0.809 0.516 0.768- 100 0.97
116 0.535 0.573 0.805- 101 0.97
117 0.369 0.672 0.707- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304652370 0.089660020 0.609556990
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342763720 0.351279950 0.537471200
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318684730 0.598199470 0.615623570
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340615020 0.841178570 0.538675250
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811495700 0.122533820 0.617047340
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832991770 0.353749700 0.536203690
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812630980 0.657166040 0.652933860
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835638550 0.855322810 0.545392150
0.964338570 0.388627450 0.650596240
0.542705480 0.220670360 0.652554160
0.606797970 0.495880190 0.720284290
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305252380 0.189687530 0.553131540
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355479930 0.442214340 0.596209340
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193127320 0.406647650 0.514536840
0.261885800 0.073200270 0.356510000
0.151291890 0.073896980 0.636970010
0.008559350 0.147641230 0.336342060
0.895760750 0.231506910 0.658074820
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375951380 0.688923270 0.561617860
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372850860 0.944234700 0.591815110
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181570990 0.866435440 0.519664410
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.926022000 0.542146940 0.678018410
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782028920 0.200459220 0.556005620
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916387140 0.429728240 0.586182550
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700931290 0.437155710 0.514716510
0.753356380 0.100451130 0.360046030
0.666367770 0.102198150 0.652185250
0.502812360 0.188906410 0.338139770
0.394835500 0.148670510 0.663050890
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825818950 0.717965200 0.586971970
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.884851850 0.978693940 0.593722180
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688400810 0.908243010 0.519505430
0.770772090 0.624976230 0.359995680
0.665649480 0.580087580 0.663344260
0.514737690 0.684396840 0.334435130
0.401414730 0.616529250 0.674716690
0.553332480 0.344650920 0.698194890
0.543080840 0.275023140 0.586088690
0.830768290 0.781214800 0.699217750
0.121037350 0.365663730 0.672395220
0.159227680 0.649414830 0.623330580
0.734383540 0.451354960 0.764072230
0.505577900 0.581513400 0.765434580
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
0.613349200 0.230691020 0.562420380
0.081339830 0.016809750 0.618644120
0.769675770 0.858951310 0.695303160
0.146960240 0.268366170 0.673425130
0.109538520 0.616602430 0.656880500
0.809469020 0.516170820 0.767642340
0.534888740 0.573438580 0.804782940
0.369494200 0.671582520 0.706791650
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
0.30465237 0.08966002 0.60955699
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34276372 0.35127995 0.53747120
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31868473 0.59819947 0.61562357
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34061502 0.84117857 0.53867525
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81149570 0.12253382 0.61704734
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83299177 0.35374970 0.53620369
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81263098 0.65716604 0.65293386
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83563855 0.85532281 0.54539215
0.96433857 0.38862745 0.65059624
0.54270548 0.22067036 0.65255416
0.60679797 0.49588019 0.72028429
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30525238 0.18968753 0.55313154
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35547993 0.44221434 0.59620934
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19312732 0.40664765 0.51453684
0.26188580 0.07320027 0.35651000
0.15129189 0.07389698 0.63697001
0.00855935 0.14764123 0.33634206
0.89576075 0.23150691 0.65807482
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37595138 0.68892327 0.56161786
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37285086 0.94423470 0.59181511
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18157099 0.86643544 0.51966441
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92602200 0.54214694 0.67801841
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78202892 0.20045922 0.55600562
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91638714 0.42972824 0.58618255
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70093129 0.43715571 0.51471651
0.75335638 0.10045113 0.36004603
0.66636777 0.10219815 0.65218525
0.50281236 0.18890641 0.33813977
0.39483550 0.14867051 0.66305089
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82581895 0.71796520 0.58697197
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88485185 0.97869394 0.59372218
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68840081 0.90824301 0.51950543
0.77077209 0.62497623 0.35999568
0.66564948 0.58008758 0.66334426
0.51473769 0.68439684 0.33443513
0.40141473 0.61652925 0.67471669
0.55333248 0.34465092 0.69819489
0.54308084 0.27502314 0.58608869
0.83076829 0.78121480 0.69921775
0.12103735 0.36566373 0.67239522
0.15922768 0.64941483 0.62333058
0.73438354 0.45135496 0.76407223
0.50557790 0.58151340 0.76543458
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
0.61334920 0.23069102 0.56242038
0.08133983 0.01680975 0.61864412
0.76967577 0.85895131 0.69530316
0.14696024 0.26836617 0.67342513
0.10953852 0.61660243 0.65688050
0.80946902 0.51617082 0.76764234
0.53488874 0.57343858 0.80478294
0.36949420 0.67158252 0.70679165
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96863018 0.87367593 14.28050610
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33999937 3.42298424 12.59170328
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10536599 5.82904706 14.42263200
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31906175 8.19671316 12.61991138
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90747378 1.19400875 14.45598763
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11693836 3.44705028 12.56200846
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91853631 6.40363619 15.29672553
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14272944 8.33453916 12.77727276
9.39682361 3.78691023 15.24196052
5.28829586 2.15028260 15.28783004
5.91283360 4.83201525 16.87458986
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97447687 1.84837599 12.95858872
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46391019 4.30907804 13.96780163
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88189441 3.96250483 12.05440444
2.55189904 0.71328685 8.35220220
1.47423659 0.72007582 14.92272956
0.08340505 1.43866339 7.87971415
8.72857939 2.25587741 15.41716630
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66339055 6.71308880 13.15740351
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63317809 9.20092507 13.86485502
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76928583 8.44282419 12.17453150
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02345470 5.28285327 15.88439834
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62034005 1.95333879 13.02592174
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92956954 4.18740948 13.73289720
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83009879 4.25978513 12.05861369
7.34094564 0.97882796 8.43504318
6.49330079 0.99585148 15.27918734
4.89956454 1.84076451 7.92183033
3.84740346 1.44869302 15.53374407
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04704411 6.99608266 13.75139148
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62227958 9.53670693 13.90953324
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70799778 8.85021053 12.17080697
7.51064989 6.08996838 8.43386359
6.48630154 5.65255901 15.54061705
5.01576877 6.66898182 7.83503921
3.91151358 6.00765830 15.80704670
5.39184875 3.35838885 16.35708646
5.29195349 2.67991348 13.73069828
8.09527206 7.61240700 16.38104970
1.17942667 3.56314440 15.75266005
1.55156547 6.32810592 14.60318936
7.15606822 4.39814716 17.90043970
4.92651284 5.66645265 17.93235640
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
5.97667088 2.24792712 13.17620469
0.79260133 0.16379958 14.49339648
7.49996700 8.36989643 16.28933994
1.43202761 2.61504584 15.77678845
1.06737839 6.00837139 15.38918615
7.88772516 5.02973364 17.98407910
5.21212705 5.58776902 18.85419719
3.60046972 6.54411498 16.55848860
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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) : 0.4236187E+04 (-0.2386214E+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 = 46085.05224068
-Hartree energ DENC = -76192.50654897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91102304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00335106
eigenvalues EBANDS = -1929.33280851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.18717371 eV
energy without entropy = 4236.18382264 energy(sigma->0) = 4236.18605668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4664462E+04 (-0.4565288E+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 = 46085.05224068
-Hartree energ DENC = -76192.50654897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91102304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00985253
eigenvalues EBANDS = -6593.80114019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.27465651 eV
energy without entropy = -428.28450903 energy(sigma->0) = -428.27794068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145807E+03 (-0.5123840E+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 = 46085.05224068
-Hartree energ DENC = -76192.50654897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91102304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11101629
eigenvalues EBANDS = -7108.48301703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.85536958 eV
energy without entropy = -942.96638588 energy(sigma->0) = -942.89237501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225567E+02 (-0.1221055E+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 = 46085.05224068
-Hartree energ DENC = -76192.50654897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91102304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11943744
eigenvalues EBANDS = -7120.74711185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.11104325 eV
energy without entropy = -955.23048070 energy(sigma->0) = -955.15085573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4026018E+00 (-0.4020617E+00)
number of electron 560.0000503 magnetization
augmentation part 51.8895843 magnetization
Broyden mixing:
rms(total) = 0.81207E+01 rms(broyden)= 0.81151E+01
rms(prec ) = 0.84333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -76192.50654897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91102304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11759617
eigenvalues EBANDS = -7121.14787240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.51364508 eV
energy without entropy = -955.63124125 energy(sigma->0) = -955.55284380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1080358E+03 (-0.4709790E+02)
number of electron 560.0000420 magnetization
augmentation part 42.2509423 magnetization
Broyden mixing:
rms(total) = 0.37614E+01 rms(broyden)= 0.37591E+01
rms(prec ) = 0.37952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -77519.27979325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.74901612
PAW double counting = 45872.82170261 -45476.18806234
entropy T*S EENTRO = 0.09746729
eigenvalues EBANDS = -5746.44754197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47779988 eV
energy without entropy = -847.57526717 energy(sigma->0) = -847.51028897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5841087E+00 (-0.1474722E+01)
number of electron 560.0000418 magnetization
augmentation part 41.5642316 magnetization
Broyden mixing:
rms(total) = 0.14757E+01 rms(broyden)= 0.14755E+01
rms(prec ) = 0.15048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
1.2624 1.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -77738.99406498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.87855446
PAW double counting = 65438.08470670 -65041.13562098
entropy T*S EENTRO = 0.10130997
eigenvalues EBANDS = -5537.59798803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89369120 eV
energy without entropy = -846.99500117 energy(sigma->0) = -846.92746119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3334572E+00 (-0.1372632E+00)
number of electron 560.0000420 magnetization
augmentation part 41.7507691 magnetization
Broyden mixing:
rms(total) = 0.60698E+00 rms(broyden)= 0.60685E+00
rms(prec ) = 0.62701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
1.0729 1.0729 2.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -77841.67494071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96200302
PAW double counting = 75802.34641709 -75405.40681626
entropy T*S EENTRO = 0.07860090
eigenvalues EBANDS = -5438.63490971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56023399 eV
energy without entropy = -846.63883489 energy(sigma->0) = -846.58643429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.6779124E-01 (-0.7348440E-01)
number of electron 560.0000422 magnetization
augmentation part 41.7402729 magnetization
Broyden mixing:
rms(total) = 0.16205E+00 rms(broyden)= 0.16171E+00
rms(prec ) = 0.18147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
2.5051 1.1215 1.1215 0.7194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -77960.02256919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.94268624
PAW double counting = 82821.94163476 -82425.47113035
entropy T*S EENTRO = 0.05034798
eigenvalues EBANDS = -5324.70282386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49244275 eV
energy without entropy = -846.54279073 energy(sigma->0) = -846.50922541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.1192997E-01 (-0.2213966E-01)
number of electron 560.0000419 magnetization
augmentation part 41.6862299 magnetization
Broyden mixing:
rms(total) = 0.14495E+00 rms(broyden)= 0.14442E+00
rms(prec ) = 0.15809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
2.5332 1.1468 1.1468 0.5998 0.5998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -77996.95013227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05291594
PAW double counting = 83348.34793935 -82951.97685607
entropy T*S EENTRO = 0.07168688
eigenvalues EBANDS = -5288.79547828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48051278 eV
energy without entropy = -846.55219967 energy(sigma->0) = -846.50440841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.4446474E-01 (-0.4992528E-02)
number of electron 560.0000420 magnetization
augmentation part 41.6787736 magnetization
Broyden mixing:
rms(total) = 0.11327E+00 rms(broyden)= 0.11316E+00
rms(prec ) = 0.12622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
2.5337 1.1590 1.1590 0.6633 0.5254 0.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78004.57502032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26129653
PAW double counting = 83226.13268080 -82829.73856347
entropy T*S EENTRO = 0.11333526
eigenvalues EBANDS = -5281.39918851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43604804 eV
energy without entropy = -846.54938330 energy(sigma->0) = -846.47382646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7254089E-02 (-0.6291956E-02)
number of electron 560.0000420 magnetization
augmentation part 41.6773755 magnetization
Broyden mixing:
rms(total) = 0.86685E-01 rms(broyden)= 0.86418E-01
rms(prec ) = 0.99278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
2.5709 1.3540 1.0831 0.8679 0.8679 0.3934 0.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78009.31201975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30465922
PAW double counting = 83115.85311093 -82719.44044730
entropy T*S EENTRO = 0.11950048
eigenvalues EBANDS = -5276.72300919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42879395 eV
energy without entropy = -846.54829443 energy(sigma->0) = -846.46862744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4119
total energy-change (2. order) : 0.1683492E-02 (-0.7888519E-02)
number of electron 560.0000419 magnetization
augmentation part 41.6774885 magnetization
Broyden mixing:
rms(total) = 0.87208E-01 rms(broyden)= 0.86599E-01
rms(prec ) = 0.10574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
2.5576 1.7449 0.9728 0.9728 0.6520 0.6520 0.3533 0.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78022.43385430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46123169
PAW double counting = 82870.36273518 -82473.89570221
entropy T*S EENTRO = 0.12988385
eigenvalues EBANDS = -5263.82081634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42711046 eV
energy without entropy = -846.55699431 energy(sigma->0) = -846.47040507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) : 0.7820937E-02 (-0.6312866E-02)
number of electron 560.0000419 magnetization
augmentation part 41.6715857 magnetization
Broyden mixing:
rms(total) = 0.52340E-01 rms(broyden)= 0.51655E-01
rms(prec ) = 0.67118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.5627 1.9689 0.9653 0.9653 0.7102 0.7102 0.4769 0.4769 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78034.15619661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56750679
PAW double counting = 82634.52901212 -82238.03777338
entropy T*S EENTRO = 0.13036331
eigenvalues EBANDS = -5252.22161342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41928952 eV
energy without entropy = -846.54965283 energy(sigma->0) = -846.46274396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.4016459E-02 (-0.1774447E-02)
number of electron 560.0000420 magnetization
augmentation part 41.6703040 magnetization
Broyden mixing:
rms(total) = 0.35350E-01 rms(broyden)= 0.35240E-01
rms(prec ) = 0.46237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.5339 2.5339 1.0477 1.0477 0.7376 0.7376 0.7281 0.4299 0.4299 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78041.96127649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61714792
PAW double counting = 82500.58521562 -82104.06287613
entropy T*S EENTRO = 0.13197779
eigenvalues EBANDS = -5244.49487345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41527306 eV
energy without entropy = -846.54725085 energy(sigma->0) = -846.45926566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.1693570E-02 (-0.1251240E-02)
number of electron 560.0000419 magnetization
augmentation part 41.6708882 magnetization
Broyden mixing:
rms(total) = 0.33669E-01 rms(broyden)= 0.33415E-01
rms(prec ) = 0.41510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0133
2.5359 2.5359 1.0487 1.0487 0.9053 0.9053 0.5949 0.5949 0.3691 0.3691
0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78056.87546906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67161224
PAW double counting = 82311.09316926 -81914.52419392
entropy T*S EENTRO = 0.13920508
eigenvalues EBANDS = -5229.68731475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41357949 eV
energy without entropy = -846.55278457 energy(sigma->0) = -846.45998118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.1760162E-03 (-0.1159389E-02)
number of electron 560.0000420 magnetization
augmentation part 41.6736355 magnetization
Broyden mixing:
rms(total) = 0.33611E-01 rms(broyden)= 0.33374E-01
rms(prec ) = 0.42136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0246
2.7969 2.5461 1.1485 1.1485 0.8706 0.8706 0.8329 0.5495 0.5495 0.3704
0.3704 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78061.17317052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68145110
PAW double counting = 82314.83597119 -81918.25909956
entropy T*S EENTRO = 0.13640008
eigenvalues EBANDS = -5225.40471946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41375551 eV
energy without entropy = -846.55015559 energy(sigma->0) = -846.45922220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4591447E-03 (-0.5958471E-03)
number of electron 560.0000419 magnetization
augmentation part 41.6747322 magnetization
Broyden mixing:
rms(total) = 0.17144E-01 rms(broyden)= 0.16879E-01
rms(prec ) = 0.21829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
2.9623 2.5620 1.1832 1.1832 1.0485 1.0485 0.8382 0.5873 0.5873 0.3986
0.3986 0.2412 0.3449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78070.77790689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71061800
PAW double counting = 82295.14771769 -81898.55539298
entropy T*S EENTRO = 0.14019469
eigenvalues EBANDS = -5215.84885684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41421465 eV
energy without entropy = -846.55440934 energy(sigma->0) = -846.46094622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2295070E-02 (-0.2169676E-03)
number of electron 560.0000419 magnetization
augmentation part 41.6747583 magnetization
Broyden mixing:
rms(total) = 0.16389E-01 rms(broyden)= 0.16333E-01
rms(prec ) = 0.20076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
3.4529 2.5475 2.0213 1.1023 1.1023 0.9976 0.9976 0.6067 0.6067 0.4929
0.4929 0.3736 0.3736 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78078.46540064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73771975
PAW double counting = 82302.83511029 -81906.24043220
entropy T*S EENTRO = 0.14160248
eigenvalues EBANDS = -5208.19452107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41650972 eV
energy without entropy = -846.55811220 energy(sigma->0) = -846.46371055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3904579E-02 (-0.1399080E-03)
number of electron 560.0000419 magnetization
augmentation part 41.6736417 magnetization
Broyden mixing:
rms(total) = 0.86985E-02 rms(broyden)= 0.86786E-02
rms(prec ) = 0.11051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
3.8227 2.5684 2.2413 1.0980 1.0980 0.9577 0.9577 0.7168 0.7168 0.5832
0.5832 0.4205 0.3784 0.3784 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78087.55753938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77245090
PAW double counting = 82347.73586477 -81951.14483408
entropy T*S EENTRO = 0.14195398
eigenvalues EBANDS = -5199.13772216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42041430 eV
energy without entropy = -846.56236828 energy(sigma->0) = -846.46773229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1831388E-02 (-0.6834243E-04)
number of electron 560.0000419 magnetization
augmentation part 41.6727125 magnetization
Broyden mixing:
rms(total) = 0.50316E-02 rms(broyden)= 0.49921E-02
rms(prec ) = 0.63939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
4.2002 2.5409 2.3707 1.1753 1.1753 1.0718 0.8792 0.8792 0.7616 0.5948
0.5948 0.5002 0.4582 0.3779 0.3779 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78090.83466340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78204623
PAW double counting = 82359.89164275 -81963.30304266
entropy T*S EENTRO = 0.14212654
eigenvalues EBANDS = -5195.86976683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42224569 eV
energy without entropy = -846.56437223 energy(sigma->0) = -846.46962120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1761998E-02 (-0.2996292E-04)
number of electron 560.0000419 magnetization
augmentation part 41.6728567 magnetization
Broyden mixing:
rms(total) = 0.52218E-02 rms(broyden)= 0.51920E-02
rms(prec ) = 0.61471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
5.0323 2.6702 2.3790 1.5618 1.0433 1.0433 0.9990 0.9990 0.7841 0.7841
0.5933 0.5933 0.4937 0.4706 0.3777 0.3777 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78093.20593230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78410892
PAW double counting = 82369.80298636 -81973.21527638
entropy T*S EENTRO = 0.14198867
eigenvalues EBANDS = -5193.50129463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42400769 eV
energy without entropy = -846.56599636 energy(sigma->0) = -846.47133724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1176781E-02 (-0.8643519E-05)
number of electron 560.0000419 magnetization
augmentation part 41.6725225 magnetization
Broyden mixing:
rms(total) = 0.37596E-02 rms(broyden)= 0.37572E-02
rms(prec ) = 0.44583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
5.8369 2.7484 2.3722 2.0139 1.1099 1.1099 0.9607 0.9607 0.9104 0.9104
0.5967 0.5967 0.6007 0.6007 0.4465 0.3775 0.3775 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78094.99855146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78669312
PAW double counting = 82371.70908815 -81975.12272030
entropy T*S EENTRO = 0.14203138
eigenvalues EBANDS = -5191.71113702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42518447 eV
energy without entropy = -846.56721584 energy(sigma->0) = -846.47252826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.7520517E-03 (-0.5641389E-05)
number of electron 560.0000419 magnetization
augmentation part 41.6726306 magnetization
Broyden mixing:
rms(total) = 0.22534E-02 rms(broyden)= 0.22503E-02
rms(prec ) = 0.26750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
6.4622 2.9695 2.4729 1.7073 1.7073 1.1316 1.1316 0.9674 0.9674 0.9087
0.7131 0.7131 0.5964 0.5964 0.5457 0.4533 0.3776 0.3776 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78096.01415158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78593385
PAW double counting = 82372.34273254 -81975.75640927
entropy T*S EENTRO = 0.14203116
eigenvalues EBANDS = -5190.69548490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42593652 eV
energy without entropy = -846.56796768 energy(sigma->0) = -846.47328024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3704466E-03 (-0.2691106E-05)
number of electron 560.0000419 magnetization
augmentation part 41.6725976 magnetization
Broyden mixing:
rms(total) = 0.10871E-02 rms(broyden)= 0.10723E-02
rms(prec ) = 0.12967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
7.0723 3.0341 2.5064 2.0637 2.0637 0.9804 0.9804 1.0475 1.0475 0.9984
0.9984 0.7068 0.7068 0.5957 0.5957 0.5468 0.2411 0.3776 0.3776 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78096.40231034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78526657
PAW double counting = 82373.90865167 -81977.32298476
entropy T*S EENTRO = 0.14204515
eigenvalues EBANDS = -5190.30638692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42630697 eV
energy without entropy = -846.56835211 energy(sigma->0) = -846.47365535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1918280E-03 (-0.1976160E-05)
number of electron 560.0000419 magnetization
augmentation part 41.6726404 magnetization
Broyden mixing:
rms(total) = 0.10716E-02 rms(broyden)= 0.10612E-02
rms(prec ) = 0.12506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
7.4864 3.4335 2.6176 2.1328 2.1328 1.1384 1.1384 0.9857 0.9857 1.0737
1.0737 0.5957 0.5957 0.7315 0.7315 0.6904 0.5535 0.2411 0.3776 0.3776
0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78096.61277726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78530203
PAW double counting = 82372.11354421 -81975.52745713
entropy T*S EENTRO = 0.14207238
eigenvalues EBANDS = -5190.09659470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42649879 eV
energy without entropy = -846.56857118 energy(sigma->0) = -846.47385625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6906823E-04 (-0.8595592E-06)
number of electron 560.0000419 magnetization
augmentation part 41.6726397 magnetization
Broyden mixing:
rms(total) = 0.76767E-03 rms(broyden)= 0.76637E-03
rms(prec ) = 0.89039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
7.6651 3.5672 2.7002 2.2673 2.2673 1.2538 1.2538 1.0711 1.0711 0.9418
0.9418 0.8393 0.8393 0.5954 0.5954 0.6744 0.6744 0.5475 0.2411 0.3776
0.3776 0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78096.59779586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78511756
PAW double counting = 82372.03150447 -81975.44532932
entropy T*S EENTRO = 0.14197363
eigenvalues EBANDS = -5190.11145001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42656786 eV
energy without entropy = -846.56854150 energy(sigma->0) = -846.47389241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2045572E-04 (-0.3358752E-06)
number of electron 560.0000419 magnetization
augmentation part 41.6726521 magnetization
Broyden mixing:
rms(total) = 0.76289E-03 rms(broyden)= 0.76274E-03
rms(prec ) = 0.90306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
7.6525 3.4924 2.6876 2.3705 2.3705 1.2809 1.2809 1.0821 1.0821 0.9227
0.9227 0.8988 0.8988 0.5956 0.5956 0.6739 0.6739 0.2411 0.3776 0.3776
0.4526 0.5832 0.5614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78096.61331437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78523619
PAW double counting = 82372.23701071 -81975.65062222
entropy T*S EENTRO = 0.14195567
eigenvalues EBANDS = -5190.09626596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42658832 eV
energy without entropy = -846.56854399 energy(sigma->0) = -846.47390687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7358496E-05 (-0.1121927E-06)
number of electron 560.0000419 magnetization
augmentation part 41.6726521 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.05224068
-Hartree energ DENC = -78096.60593136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78547586
PAW double counting = 82371.82633283 -81975.23989539
entropy T*S EENTRO = 0.14193090
eigenvalues EBANDS = -5190.10392019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42659568 eV
energy without entropy = -846.56852658 energy(sigma->0) = -846.47390598
--------------------------------------------------------------------------------------------------------
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 -90.0939 2 -90.1088 3 -90.1110 4 -89.8997 5 -89.9733
6 -90.0932 7 -90.2833 8 -90.0313 9 -90.0598 10 -89.6562
11 -89.8995 12 -90.2213 13 -90.0912 14 -90.0474 15 -90.2323
16 -90.0643 17 -91.0055 18 -89.9034 19 -90.2129 20 -90.0559
21 -90.2598 22 -90.0238 23 -89.9834 24 -90.4802 25 -89.9044
26 -90.3696 27 -90.0672 28 -91.0923 29 -90.6431 30 -90.4313
31 -90.2987 32 -75.4513 33 -76.0957 34 -75.9795 35 -76.0003
36 -76.4480 37 -75.9406 38 -75.9729 39 -75.5826 40 -75.9686
41 -76.1580 42 -75.9900 43 -75.6937 44 -75.9705 45 -76.2138
46 -75.9409 47 -76.4888 48 -75.4337 49 -75.9304 50 -75.9340
51 -75.8170 52 -76.4356 53 -76.0375 54 -75.9920 55 -76.1031
56 -75.9758 57 -76.1391 58 -75.9861 59 -76.1604 60 -75.9280
61 -75.8874 62 -76.3466 63 -75.4394 64 -76.2865 65 -75.9348
66 -76.7134 67 -76.4799 68 -76.2202 69 -75.9282 70 -76.4048
71 -75.9846 72 -76.2057 73 -75.9792 74 -76.3509 75 -76.0181
76 -76.5848 77 -76.0697 78 -76.1931 79 -75.4371 80 -75.9037
81 -75.9126 82 -76.4243 83 -76.4853 84 -76.0108 85 -75.9624
86 -76.7383 87 -75.9940 88 -76.3331 89 -75.9910 90 -76.2457
91 -75.9447 92 -75.9374 93 -75.9666 94 -75.9830 95 -76.2220
96 -76.2793 97 -76.1482 98 -76.1715 99 -75.6656 100 -75.7455
101 -76.0438 102 -38.9324 103 -40.6796 104 -38.9457 105 -40.6597
106 -38.9141 107 -40.7050 108 -38.9323 109 -40.7123 110 -40.2828
111 -40.1840 112 -40.4882 113 -40.0191 114 -39.7997 115 -40.0716
116 -40.3234 117 -40.1053
E-fermi : -2.2832 XC(G=0): -6.1328 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2232 2.00000
2 -21.6808 2.00000
3 -21.6498 2.00000
4 -21.5252 2.00000
5 -21.4960 2.00000
6 -21.3794 2.00000
7 -21.3724 2.00000
8 -21.3268 2.00000
9 -21.2950 2.00000
10 -21.2723 2.00000
11 -21.2589 2.00000
12 -21.2409 2.00000
13 -21.1825 2.00000
14 -21.0878 2.00000
15 -21.0472 2.00000
16 -20.9590 2.00000
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19 -20.8500 2.00000
20 -20.8168 2.00000
21 -20.7617 2.00000
22 -20.7511 2.00000
23 -20.7291 2.00000
24 -20.6964 2.00000
25 -20.6091 2.00000
26 -20.5368 2.00000
27 -20.4474 2.00000
28 -20.4149 2.00000
29 -20.3514 2.00000
30 -20.3248 2.00000
31 -20.2877 2.00000
32 -20.2648 2.00000
33 -20.2473 2.00000
34 -20.1971 2.00000
35 -20.1744 2.00000
36 -20.1036 2.00000
37 -20.0962 2.00000
38 -20.0847 2.00000
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45 -19.8781 2.00000
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51 -19.7276 2.00000
52 -19.7172 2.00000
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54 -19.6737 2.00000
55 -19.6699 2.00000
56 -19.6550 2.00000
57 -19.6508 2.00000
58 -19.6463 2.00000
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60 -19.6196 2.00000
61 -19.6131 2.00000
62 -19.6018 2.00000
63 -19.5986 2.00000
64 -19.5875 2.00000
65 -19.5716 2.00000
66 -19.5478 2.00000
67 -19.5340 2.00000
68 -19.5235 2.00000
69 -19.5077 2.00000
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72 -11.0995 2.00000
73 -11.0212 2.00000
74 -10.7721 2.00000
75 -10.7542 2.00000
76 -10.7231 2.00000
77 -10.6955 2.00000
78 -10.6602 2.00000
79 -10.6125 2.00000
80 -10.5002 2.00000
81 -10.3333 2.00000
82 -9.9469 2.00000
83 -9.9306 2.00000
84 -9.9028 2.00000
85 -9.7811 2.00000
86 -9.7726 2.00000
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89 -9.6793 2.00000
90 -9.5869 2.00000
91 -9.5434 2.00000
92 -9.2960 2.00000
93 -9.0383 2.00000
94 -8.8839 2.00000
95 -8.8668 2.00000
96 -8.7785 2.00000
97 -8.7315 2.00000
98 -8.7128 2.00000
99 -8.6351 2.00000
100 -8.6300 2.00000
101 -8.5587 2.00000
102 -8.4970 2.00000
103 -8.4245 2.00000
104 -8.3334 2.00000
105 -8.3044 2.00000
106 -8.2528 2.00000
107 -8.1987 2.00000
108 -8.1052 2.00000
109 -8.0223 2.00000
110 -8.0034 2.00000
111 -7.9951 2.00000
112 -7.9661 2.00000
113 -7.9022 2.00000
114 -7.8841 2.00000
115 -7.8591 2.00000
116 -7.8249 2.00000
117 -7.8032 2.00000
118 -7.7848 2.00000
119 -7.7569 2.00000
120 -7.7191 2.00000
121 -7.6896 2.00000
122 -7.6442 2.00000
123 -7.6416 2.00000
124 -7.5947 2.00000
125 -7.5796 2.00000
126 -7.5277 2.00000
127 -7.5086 2.00000
128 -7.4670 2.00000
129 -7.4575 2.00000
130 -7.4199 2.00000
131 -7.4183 2.00000
132 -7.3933 2.00000
133 -7.3436 2.00000
134 -7.3232 2.00000
135 -7.3159 2.00000
136 -7.2318 2.00000
137 -7.1784 2.00000
138 -7.1630 2.00000
139 -6.9894 2.00000
140 -6.9168 2.00000
141 -6.7347 2.00000
142 -6.3669 2.00000
143 -6.0576 2.00000
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145 -5.7179 2.00000
146 -5.6659 2.00000
147 -5.6402 2.00000
148 -5.5749 2.00000
149 -5.5088 2.00000
150 -5.4864 2.00000
151 -5.4260 2.00000
152 -5.4062 2.00000
153 -5.3754 2.00000
154 -5.3379 2.00000
155 -5.3178 2.00000
156 -5.2858 2.00000
157 -5.2712 2.00000
158 -5.2604 2.00000
159 -5.2317 2.00000
160 -5.2127 2.00000
161 -5.2044 2.00000
162 -5.1505 2.00000
163 -5.1201 2.00000
164 -5.1115 2.00000
165 -5.1009 2.00000
166 -5.0832 2.00000
167 -5.0683 2.00000
168 -4.9868 2.00000
169 -4.9485 2.00000
170 -4.9439 2.00000
171 -4.9120 2.00000
172 -4.9028 2.00000
173 -4.8730 2.00000
174 -4.8346 2.00000
175 -4.8175 2.00000
176 -4.8098 2.00000
177 -4.7822 2.00000
178 -4.7482 2.00000
179 -4.7025 2.00000
180 -4.6914 2.00000
181 -4.6679 2.00000
182 -4.6396 2.00000
183 -4.6357 2.00000
184 -4.6225 2.00000
185 -4.5720 2.00000
186 -4.5562 2.00000
187 -4.5435 2.00000
188 -4.5321 2.00000
189 -4.5245 2.00000
190 -4.5063 2.00000
191 -4.4972 2.00000
192 -4.4325 2.00000
193 -4.4199 2.00000
194 -4.4040 2.00000
195 -4.3901 2.00000
196 -4.3870 2.00000
197 -4.3359 2.00000
198 -4.3287 2.00000
199 -4.3103 2.00000
200 -4.2725 2.00000
201 -4.2363 2.00000
202 -4.2041 2.00000
203 -4.1719 2.00000
204 -4.1555 2.00000
205 -4.1372 2.00000
206 -4.1234 2.00000
207 -4.0974 2.00000
208 -4.0763 2.00000
209 -4.0623 2.00000
210 -4.0457 2.00000
211 -4.0351 2.00000
212 -4.0099 2.00000
213 -3.9745 2.00000
214 -3.9190 2.00000
215 -3.8751 2.00000
216 -3.8587 2.00000
217 -3.8455 2.00000
218 -3.7935 2.00000
219 -3.7782 2.00000
220 -3.7634 2.00000
221 -3.7475 2.00000
222 -3.7400 2.00000
223 -3.7218 2.00000
224 -3.6828 2.00000
225 -3.6495 2.00000
226 -3.6233 2.00000
227 -3.6098 2.00000
228 -3.5910 2.00000
229 -3.5811 2.00000
230 -3.5655 2.00000
231 -3.5504 2.00000
232 -3.5479 2.00000
233 -3.5322 2.00000
234 -3.5079 2.00000
235 -3.4709 2.00000
236 -3.4322 2.00000
237 -3.4111 2.00000
238 -3.4006 2.00000
239 -3.3853 2.00000
240 -3.3563 2.00000
241 -3.3464 2.00000
242 -3.3178 2.00000
243 -3.2844 2.00000
244 -3.2696 2.00000
245 -3.2404 2.00000
246 -3.2026 2.00000
247 -3.1698 2.00000
248 -3.1660 2.00000
249 -3.1521 2.00000
250 -3.1343 2.00000
251 -3.1132 2.00000
252 -3.1071 2.00000
253 -3.0667 2.00000
254 -3.0555 2.00000
255 -3.0403 2.00000
256 -3.0056 2.00000
257 -2.9796 2.00001
258 -2.9477 2.00003
259 -2.9459 2.00003
260 -2.9398 2.00004
261 -2.9281 2.00005
262 -2.8925 2.00014
263 -2.8700 2.00027
264 -2.8544 2.00041
265 -2.8449 2.00052
266 -2.7922 2.00189
267 -2.7496 2.00474
268 -2.7283 2.00722
269 -2.6962 2.01288
270 -2.6602 2.02275
271 -2.6522 2.02550
272 -2.5896 2.05242
273 -2.5310 2.07085
274 -2.5207 2.07047
275 -2.4864 2.05344
276 -2.4748 2.04047
277 -2.4377 1.96535
278 -2.4180 1.90096
279 -2.3840 1.74481
280 -2.3748 1.69253
281 2.6773 -0.00000
282 3.1264 0.00000
283 3.6523 0.00000
284 4.0280 0.00000
285 4.3842 0.00000
286 4.4047 0.00000
287 4.5067 0.00000
288 4.5916 0.00000
289 4.6512 0.00000
290 4.8290 0.00000
291 4.9679 0.00000
292 5.0287 0.00000
293 5.1164 0.00000
294 5.2749 0.00000
295 5.3024 0.00000
296 5.3635 0.00000
297 5.3931 0.00000
298 5.4447 0.00000
299 5.5251 0.00000
300 5.5455 0.00000
301 5.5809 0.00000
302 5.7023 0.00000
303 5.7712 0.00000
304 5.8220 0.00000
305 5.8629 0.00000
306 5.9296 0.00000
307 6.0123 0.00000
308 6.1052 0.00000
309 6.1428 0.00000
310 6.2209 0.00000
311 6.2354 0.00000
312 6.2893 0.00000
313 6.3345 0.00000
314 6.3693 0.00000
315 6.4137 0.00000
316 6.4412 0.00000
317 6.4709 0.00000
318 6.4939 0.00000
319 6.5526 0.00000
320 6.5605 0.00000
321 6.6116 0.00000
322 6.6200 0.00000
323 6.6356 0.00000
324 6.6943 0.00000
325 6.7145 0.00000
326 6.7616 0.00000
327 6.7999 0.00000
328 6.8171 0.00000
329 6.8695 0.00000
330 6.8761 0.00000
331 6.9112 0.00000
332 6.9401 0.00000
333 6.9613 0.00000
334 7.0008 0.00000
335 7.0287 0.00000
336 7.0644 0.00000
337 7.1080 0.00000
338 7.1239 0.00000
339 7.1649 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2053 2.00000
2 -21.7344 2.00000
3 -21.5978 2.00000
4 -21.5208 2.00000
5 -21.4491 2.00000
6 -21.4450 2.00000
7 -21.4073 2.00000
8 -21.3345 2.00000
9 -21.2721 2.00000
10 -21.2375 2.00000
11 -21.2123 2.00000
12 -21.1891 2.00000
13 -21.1554 2.00000
14 -21.1231 2.00000
15 -21.1126 2.00000
16 -21.1092 2.00000
17 -21.0241 2.00000
18 -21.0050 2.00000
19 -20.8113 2.00000
20 -20.7534 2.00000
21 -20.7402 2.00000
22 -20.7196 2.00000
23 -20.6724 2.00000
24 -20.6261 2.00000
25 -20.5022 2.00000
26 -20.4817 2.00000
27 -20.4619 2.00000
28 -20.4269 2.00000
29 -20.4159 2.00000
30 -20.3742 2.00000
31 -20.2818 2.00000
32 -20.2518 2.00000
33 -20.1899 2.00000
34 -20.1575 2.00000
35 -20.1545 2.00000
36 -20.1344 2.00000
37 -20.1330 2.00000
38 -20.0723 2.00000
39 -20.0410 2.00000
40 -20.0185 2.00000
41 -19.9730 2.00000
42 -19.9521 2.00000
43 -19.9058 2.00000
44 -19.8837 2.00000
45 -19.8734 2.00000
46 -19.8356 2.00000
47 -19.8286 2.00000
48 -19.7846 2.00000
49 -19.7779 2.00000
50 -19.7628 2.00000
51 -19.7520 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57511.17607 57557.84874-68984.16131 -0.41549 293.34452 -173.84292
Hartree 67633.33878 67318.05444-56854.69326 25.50768 290.98989 -62.97445
E(xc) -2611.07474 -2609.14025 -2610.77714 0.83131 -0.11884 -0.41682
Local ************************117950.15135 -1.25443 -588.29558 194.58898
n-local -803.53011 -795.68452 -778.26113 -9.36381 -1.10324 -3.25612
augment 337.27265 331.07634 328.69839 -0.33596 0.41164 2.96884
Kinetic 10562.28369 10463.10567 10423.87148 -7.35381 4.78778 44.68903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0035918 -26.6963240 -41.5744464 7.6155023 0.0161627 1.7565431
in kB -11.5264532 -19.2278041 -29.9436473 5.4850018 0.0116411 1.2651355
external PRESSURE = -20.2326349 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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-.668E+02 -.105E+03 -.486E+03 0.755E+02 0.129E+03 0.481E+03 -.868E+01 -.242E+02 0.550E+01 -.127E-02 0.902E-04 -.678E-03
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0.691E+01 0.613E+02 -.125E+03 -.111E+02 -.771E+02 0.111E+03 0.540E+01 0.155E+02 0.123E+02 -.260E-02 -.770E-03 -.368E-02
0.557E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.218E-02 -.256E-03 -.109E-02
-.427E+01 -.146E+03 -.321E+03 -.292E+01 0.167E+03 0.335E+03 0.715E+01 -.211E+02 -.138E+02 0.114E-04 0.281E-03 -.346E-02
-.308E+02 0.589E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.530E+01 0.152E+02 -.119E+02 -.126E-02 -.352E-03 -.438E-02
0.151E+02 0.217E+03 -.897E+03 -.213E+02 -.241E+03 0.912E+03 0.637E+01 0.236E+02 -.149E+02 0.591E-03 -.222E-03 0.241E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.898E+01 0.343E-03 -.548E-03 -.474E-02
0.801E+02 0.124E+03 -.993E+03 -.924E+02 -.127E+03 0.102E+04 0.121E+02 0.296E+01 -.291E+02 0.709E-03 0.143E-03 0.262E-02
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.238E-03 -.174E-03 0.402E-02
0.451E+02 -.574E+02 -.112E+03 -.562E+02 0.697E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.569E-03 0.511E-03 -.486E-02
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.106E-02 0.133E-02 -.293E-02
-.311E+00 0.265E+01 -.489E+03 0.691E+00 -.173E+02 0.478E+03 -.428E+00 0.148E+02 0.107E+02 -.596E-03 0.406E-03 -.154E-02
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.139E-02 0.200E-02 0.351E-02
-.604E+02 -.364E+02 0.810E+02 0.755E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.130E+02 -.424E-03 0.597E-03 -.483E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.802E-03 -.684E-04 -.412E-02
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.162E+00 0.151E+02 0.361E+01 0.271E-03 0.174E-02 -.113E-02
0.468E+02 0.632E+02 -.180E+03 -.607E+02 -.763E+02 0.164E+03 0.131E+02 0.133E+02 0.176E+02 -.130E-02 0.639E-03 -.348E-02
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.415E+01 -.170E-02 0.221E-03 -.175E-02
0.266E+02 0.163E+02 -.388E+03 -.366E+02 -.953E+01 0.400E+03 0.996E+01 -.675E+01 -.120E+02 0.171E-03 -.758E-04 -.355E-02
-.360E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.974E+01 0.739E+01 -.144E+02 -.155E-02 0.488E-03 -.447E-02
0.693E+02 -.108E+03 -.645E+03 -.880E+02 0.109E+03 0.626E+03 0.186E+02 -.561E+00 0.199E+02 0.187E-03 0.841E-03 -.124E-02
-.233E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 0.216E-03 0.735E-03 -.468E-02
0.397E+02 -.133E+03 -.844E+03 -.115E+02 0.116E+03 0.843E+03 -.281E+02 0.169E+02 0.114E+01 -.267E-03 0.133E-03 0.593E-03
0.696E+02 0.932E+02 -.916E+03 -.784E+02 -.965E+02 0.928E+03 0.885E+01 0.335E+01 -.125E+02 -.109E-02 -.137E-02 0.116E-02
0.843E+01 -.154E+02 -.499E+03 -.294E+02 0.408E+02 0.492E+03 0.208E+02 -.253E+02 0.713E+01 0.211E-02 0.369E-03 -.997E-03
-.839E+02 -.173E+03 -.946E+03 0.112E+03 0.167E+03 0.972E+03 -.278E+02 0.668E+01 -.263E+02 -.985E-04 0.413E-03 0.711E-03
-.108E+03 0.694E+01 -.922E+03 0.130E+03 0.238E+02 0.933E+03 -.225E+02 -.307E+02 -.105E+02 -.291E-03 0.153E-03 0.247E-02
0.808E+02 -.146E+03 -.684E+03 -.930E+02 0.169E+03 0.657E+03 0.124E+02 -.223E+02 0.275E+02 -.611E-03 0.515E-03 0.272E-03
-.107E+03 0.102E+03 -.913E+03 0.101E+03 -.136E+03 0.928E+03 0.643E+01 0.343E+02 -.154E+02 0.476E-03 -.144E-02 0.392E-02
0.147E+03 -.133E+03 -.855E+03 -.177E+03 0.151E+03 0.838E+03 0.296E+02 -.185E+02 0.168E+02 -.111E-02 0.322E-03 0.307E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.139E-03 -.101E-02 0.186E-03
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.943E-04 -.345E-03 0.399E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.293E-03 0.643E-03 0.386E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.413E-04 0.382E-03 0.608E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.425E-03 -.123E-02 0.341E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.241E-03 -.224E-03 0.654E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.410E-03 -.675E-03 0.494E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.246E-03 0.324E-03 0.799E-03
-.292E+02 0.404E+02 -.275E+02 0.347E+02 -.438E+02 0.228E+02 -.540E+01 0.336E+01 0.465E+01 0.391E-03 -.125E-03 -.511E-03
0.455E+02 0.540E+02 -.949E+02 -.512E+02 -.586E+02 0.915E+02 0.575E+01 0.460E+01 0.336E+01 -.370E-03 -.234E-03 -.109E-03
0.483E+02 -.767E+02 -.145E+03 -.535E+02 0.836E+02 0.145E+03 0.508E+01 -.668E+01 0.563E+00 0.285E-05 0.572E-04 0.158E-03
-.249E+02 0.746E+02 -.160E+03 0.271E+02 -.823E+02 0.160E+03 -.226E+01 0.775E+01 -.313E+00 -.660E-04 0.111E-03 0.492E-03
0.257E+02 -.443E+01 -.196E+03 -.299E+02 0.195E+01 0.203E+03 0.421E+01 0.253E+01 -.647E+01 0.783E-04 0.788E-04 -.120E-04
-.785E+02 -.514E+02 -.157E+03 0.850E+02 0.567E+02 0.158E+03 -.642E+01 -.525E+01 -.841E+00 0.103E-02 0.645E-03 0.661E-03
-.734E+01 -.812E+01 -.197E+03 0.982E+01 0.744E+01 0.205E+03 -.229E+01 0.545E+00 -.807E+01 -.231E-03 0.146E-04 0.103E-02
0.435E+02 -.724E+02 -.203E+03 -.458E+02 0.767E+02 0.209E+03 0.240E+01 -.446E+01 -.656E+01 -.158E-03 0.655E-04 0.265E-03
-----------------------------------------------------------------------------------------------
-.928E+02 -.817E+02 0.466E+02 -.227E-12 0.995E-13 -.259E-11 0.929E+02 0.816E+02 -.464E+02 -.617E-03 0.233E-02 -.162E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.040519 0.039634 0.019102
3.58959 1.21708 7.20073 -0.072682 -0.052417 0.016761
2.96863 0.87368 14.28051 -0.226730 0.005440 -0.102515
0.92656 3.88259 3.51145 -0.030974 0.000188 0.084951
0.85831 3.73111 10.84176 0.005267 0.336354 -0.458639
3.37277 3.62283 5.36114 0.016882 0.009565 0.060432
3.34000 3.42298 12.59170 -0.218742 0.076205 0.244230
1.20356 6.15965 8.95365 -0.046701 -0.119957 0.092568
3.64701 6.09212 7.18926 0.015381 0.010687 0.107114
3.10537 5.82905 14.42263 -0.414834 -0.117675 -0.735067
1.05408 8.74028 3.43899 0.010130 0.003332 0.094860
0.80825 8.54511 10.86511 0.244909 -0.099476 -0.100654
3.45220 8.50379 5.35799 -0.002825 -0.042967 0.079440
3.31906 8.19671 12.61991 -0.077247 -0.121997 0.196467
6.03615 1.69686 9.06506 0.073205 -0.092577 -0.245741
8.42030 0.97298 7.22532 0.081646 -0.001784 -0.018108
7.90747 1.19401 14.45599 0.157631 0.041500 -0.040812
5.76205 3.60490 3.48479 0.013522 0.024483 0.080885
5.79472 4.14746 10.80471 -0.114799 0.885288 -0.269054
8.20043 3.39586 5.38124 0.036197 0.003485 0.094369
8.11694 3.44705 12.56201 -0.068214 -0.012306 -0.012533
6.10805 6.62384 9.02796 -0.038326 -0.074688 0.080291
8.48264 5.90085 7.15209 0.008016 0.029166 0.077212
7.91854 6.40364 15.29673 -0.099364 -0.157120 0.060871
5.83325 8.48218 3.46283 0.002053 0.018216 0.087790
5.69748 9.02149 10.85720 0.455554 -0.668274 0.587183
8.29882 8.29484 5.30974 0.012363 -0.014763 0.121801
8.14273 8.33454 12.77727 -0.023770 0.128182 -0.065244
9.39682 3.78691 15.24196 -0.031452 -0.084496 0.073529
5.28830 2.15028 15.28783 -0.119603 0.303134 0.241214
5.91283 4.83202 16.87459 0.226068 -0.070799 -0.029221
0.64439 0.17696 2.42622 -0.009793 -0.009085 -0.034221
0.74100 0.30869 10.27768 -0.118395 0.003914 -0.066940
2.88448 2.37469 6.29324 -0.002997 0.038170 -0.015623
2.97448 1.84838 12.95859 0.030581 -0.006994 -0.007929
1.45151 2.64674 2.52576 0.007571 0.005930 -0.043784
1.46876 2.72366 9.72716 -0.028509 -0.079517 -0.023041
4.02164 4.79926 6.28100 0.012068 -0.106361 -0.055449
3.46391 4.30908 13.96780 -0.077127 0.019374 -0.191515
4.47974 3.03892 4.31776 0.053516 -0.022811 -0.047383
4.31661 3.68215 11.26569 -0.428780 -0.628689 1.310110
2.11706 4.27240 4.55941 -0.068129 0.017986 -0.050858
1.88189 3.96250 12.05440 -0.039396 -0.037633 -0.077329
2.55190 0.71329 8.35220 0.042362 0.000299 -0.024954
1.47424 0.72008 14.92273 -0.011159 0.011252 0.007319
0.08341 1.43866 7.87971 -0.021152 0.025204 -0.031536
8.72858 2.25588 15.41717 0.019197 0.044104 -0.006075
0.44175 5.09899 2.57529 0.006679 -0.002057 -0.020010
0.63773 5.16482 10.10864 -0.231046 0.095660 -0.313259
2.95125 7.26048 6.28911 -0.021028 0.081778 -0.064320
3.66339 6.71309 13.15740 -0.151252 0.077537 -0.044670
1.56248 7.45987 2.50371 0.003573 -0.014328 -0.036175
1.35048 7.61258 9.66019 -0.037890 0.082283 0.036187
4.05657 9.69745 6.29069 0.018954 -0.059454 -0.037499
3.63318 9.20093 13.86486 0.038519 -0.040340 -0.095934
4.59099 7.91576 4.35308 0.058999 0.006988 -0.040184
4.23281 8.50859 11.33557 0.439842 0.244265 -0.515222
2.22236 9.13945 4.50719 -0.065385 0.020332 -0.052717
1.76929 8.44282 12.17453 0.076431 0.019155 0.081166
2.64685 5.65476 8.40204 0.030431 0.019532 -0.053368
0.22681 6.28753 7.66557 0.003588 0.040586 -0.048905
9.02345 5.28285 15.88440 0.134639 -0.117244 0.057561
5.38392 9.65427 2.45359 0.028166 -0.019436 -0.030192
5.55520 0.81078 10.34841 0.077194 -0.058943 0.263665
7.91224 1.92803 6.01403 -0.025188 0.059895 -0.022876
7.62034 1.95334 13.02592 -0.050559 -0.001005 0.028660
6.28554 2.33641 2.54176 -0.006445 -0.007401 -0.035413
6.36658 3.19261 9.61539 0.053471 -0.041071 0.209238
8.51294 4.36385 6.64820 -0.009823 -0.108155 -0.086926
8.92957 4.18741 13.73290 0.020870 0.032028 -0.033450
9.44878 3.23774 4.36018 0.094573 -0.018325 -0.077602
9.16950 3.21020 11.41731 1.209721 -0.293229 -1.825293
6.92645 3.97821 4.56292 -0.073050 0.020784 -0.050911
6.83010 4.25979 12.05861 -0.043233 -0.006340 -0.027334
7.34095 0.97883 8.43504 -0.112617 0.034402 0.079283
6.49330 0.99585 15.27919 0.153010 -0.117641 0.071443
4.89956 1.84076 7.92183 0.046311 0.017098 0.064046
3.84740 1.44869 15.53374 -0.129402 -0.048665 0.109789
5.34721 4.79373 2.48188 0.013683 0.008705 -0.048703
5.67529 5.67096 10.26805 -0.188543 0.017478 -0.298821
7.99725 6.80777 5.89551 -0.021349 0.073200 -0.064972
8.04704 6.99608 13.75139 -0.048733 0.087974 -0.157423
6.32564 7.19929 2.52386 0.009610 -0.000077 -0.032788
6.26555 8.12359 9.63228 -0.020690 0.122178 -0.042929
8.61515 9.23336 6.60173 0.003947 -0.070977 -0.057646
8.62228 9.53671 13.90953 -0.164536 0.028196 0.096387
9.54610 8.16156 4.28925 0.095389 -0.006417 -0.073628
9.07397 8.10290 11.39116 -0.873423 0.199732 1.914501
7.02883 8.89158 4.49465 -0.087253 0.052220 -0.076179
6.70800 8.85021 12.17081 -0.040291 -0.023552 -0.009922
7.51065 6.08997 8.43386 -0.017890 -0.012088 -0.012753
6.48630 5.65256 15.54062 -0.108977 -0.185939 0.282455
5.01577 6.66898 7.83504 -0.025185 0.017454 -0.069884
3.91151 6.00766 15.80705 0.092972 0.195867 0.440825
5.39185 3.35839 16.35709 0.122002 0.097569 0.094582
5.29195 2.67991 13.73070 -0.094695 0.169046 -0.149360
8.09527 7.61241 16.38105 0.248402 0.141219 0.213642
1.17943 3.56314 15.75266 -0.081445 0.056349 -0.022120
1.55157 6.32811 14.60319 0.131014 -0.069060 0.004686
7.15607 4.39815 17.90044 0.083870 -0.042528 -0.143512
4.92651 5.66645 17.93236 -0.035397 -0.101175 -0.260773
0.95210 1.12076 2.52247 -0.001227 -0.005442 0.005596
1.89314 2.93082 1.70904 0.006411 -0.011925 0.020336
0.88183 5.99330 2.57623 -0.001500 -0.010117 0.011212
1.99364 7.70856 1.66965 0.000819 -0.009298 0.035708
5.71907 0.84666 2.54068 0.000978 -0.014799 -0.012180
6.66177 2.60193 1.68657 0.001275 -0.006071 0.024999
5.72170 5.71592 2.54705 0.005374 -0.008140 0.008385
6.71525 7.45201 1.67072 0.007413 -0.012275 0.031917
5.97667 2.24793 13.17620 0.067603 -0.039407 -0.046718
0.79260 0.16380 14.49340 0.047415 0.032097 0.006453
7.49997 8.36990 16.28934 -0.099896 0.178252 0.026485
1.43203 2.61505 15.77679 -0.022875 0.046510 -0.011576
1.06738 6.00837 15.38919 -0.015163 0.052558 -0.038339
7.88773 5.02973 17.98408 0.097673 0.020720 -0.018392
5.21213 5.58777 18.85420 0.198757 -0.128302 0.109694
3.60047 6.54411 16.55849 0.084510 -0.197132 -0.232295
-----------------------------------------------------------------------------------
total drift: 0.028059 -0.012574 0.070250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4265956756 eV
energy without entropy= -846.5685265798 energy(sigma->0) = -846.47390598
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.988 0.505 2.124
4 0.627 0.982 0.504 2.113
5 0.622 0.992 0.526 2.141
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.467 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.505 2.127
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.525 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.943 0.468 2.029
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.951 0.469 2.042
30 0.625 0.975 0.497 2.096
31 0.612 0.920 0.447 1.979
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 2.972 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 1.237 2.992 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.235 2.977 0.005 4.217
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 2.970 0.010 4.218
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 2.988 0.006 4.229
51 1.239 2.987 0.006 4.232
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
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 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.978 0.008 4.228
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.967 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.944 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.978 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.239 2.966 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.240 2.988 0.010 4.238
95 1.227 2.995 0.004 4.226
96 1.246 2.983 0.011 4.239
97 1.243 2.962 0.011 4.216
98 1.246 2.954 0.011 4.211
99 1.244 2.958 0.010 4.213
100 1.245 2.948 0.011 4.204
101 1.247 2.946 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.162
117 0.149 0.006 0.000 0.156
--------------------------------------------------
tot 108.13 239.27 16.08 363.48
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1069.177
User time (sec): 856.908
System time (sec): 212.269
Elapsed time (sec): 1070.029
Maximum memory used (kb): 946324.
Average memory used (kb): N/A
Minor page faults: 313474
Major page faults: 0
Voluntary context switches: 25477