./iterations/neb0_image08_iter60_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 16:21:08
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 0.303 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 1.59 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 0.341 0.350 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.597 0.614- 39 1.62 94 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 0.340 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 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 0.810 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 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 0.659 0.654- 92 1.63 97 1.64 82 1.67 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 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.608 0.495 0.721- 95 1.64 92 1.66 100 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 0.304 0.189 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.442 0.595- 10 1.62 7 1.63
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 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.897 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 0.372 0.688 0.560- 14 1.61 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 0.945 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 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 0.543 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 0.781 0.201 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 0.917 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 0.105 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 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 0.823 0.719 0.587- 28 1.66 24 1.67
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 0.881 0.979 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.673- 117 0.97 10 1.63
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.64
100 0.738 0.452 0.764- 115 0.97 31 1.67
101 0.504 0.578 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 0.612 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.811 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.97
117 0.370 0.666 0.706- 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
0.303069190 0.089865540 0.609515180
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341205210 0.349784140 0.536999330
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.315372470 0.597122340 0.613644940
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339537330 0.842051040 0.538679120
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810325070 0.123806860 0.617473910
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832612950 0.353817680 0.536165630
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813408310 0.658652990 0.653764860
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834632140 0.855791760 0.545574240
0.963493700 0.389150530 0.650786730
0.540816770 0.222950990 0.652952740
0.608292040 0.495311600 0.720707520
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304206850 0.188619140 0.552708550
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352888850 0.441971070 0.594811260
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192513180 0.406311600 0.514251830
0.261885800 0.073200270 0.356510000
0.150214580 0.073969330 0.637089760
0.008559350 0.147641230 0.336342060
0.896583680 0.231801200 0.658269560
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.371791010 0.688462220 0.560010390
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373304830 0.945007160 0.591515150
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181059800 0.867981840 0.519932140
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.926460370 0.542745310 0.678348760
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780897480 0.201254070 0.556349260
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916530470 0.429980150 0.586134550
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700800560 0.437398710 0.514659110
0.753356380 0.100451130 0.360046030
0.665678820 0.105166280 0.653043230
0.502812360 0.188906410 0.338139770
0.392719200 0.150283850 0.663160800
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823377900 0.719136250 0.587411480
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881067430 0.978912470 0.594568780
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687889550 0.908191020 0.519523420
0.770772090 0.624976230 0.359995680
0.666977600 0.581030570 0.664631970
0.514737690 0.684396840 0.334435130
0.401805880 0.615602170 0.672705400
0.554799450 0.344566830 0.698947190
0.541730540 0.277218420 0.586149840
0.834482900 0.784390280 0.699749800
0.120468110 0.367449000 0.672240570
0.157283280 0.649096580 0.622825120
0.737836820 0.451820470 0.763702420
0.503649230 0.578210780 0.765424310
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
0.612096280 0.231138340 0.562860220
0.080944310 0.016646190 0.618644480
0.770656070 0.860655630 0.696247430
0.146797510 0.270467580 0.673478540
0.108803060 0.617523870 0.656846950
0.811343090 0.518642520 0.767340490
0.537566240 0.572059640 0.804171250
0.369771480 0.666104030 0.705851080
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
0.30306919 0.08986554 0.60951518
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34120521 0.34978414 0.53699933
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31537247 0.59712234 0.61364494
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33953733 0.84205104 0.53867912
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81032507 0.12380686 0.61747391
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83261295 0.35381768 0.53616563
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81340831 0.65865299 0.65376486
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83463214 0.85579176 0.54557424
0.96349370 0.38915053 0.65078673
0.54081677 0.22295099 0.65295274
0.60829204 0.49531160 0.72070752
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30420685 0.18861914 0.55270855
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35288885 0.44197107 0.59481126
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19251318 0.40631160 0.51425183
0.26188580 0.07320027 0.35651000
0.15021458 0.07396933 0.63708976
0.00855935 0.14764123 0.33634206
0.89658368 0.23180120 0.65826956
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37179101 0.68846222 0.56001039
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37330483 0.94500716 0.59151515
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18105980 0.86798184 0.51993214
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92646037 0.54274531 0.67834876
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78089748 0.20125407 0.55634926
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91653047 0.42998015 0.58613455
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70080056 0.43739871 0.51465911
0.75335638 0.10045113 0.36004603
0.66567882 0.10516628 0.65304323
0.50281236 0.18890641 0.33813977
0.39271920 0.15028385 0.66316080
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82337790 0.71913625 0.58741148
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88106743 0.97891247 0.59456878
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68788955 0.90819102 0.51952342
0.77077209 0.62497623 0.35999568
0.66697760 0.58103057 0.66463197
0.51473769 0.68439684 0.33443513
0.40180588 0.61560217 0.67270540
0.55479945 0.34456683 0.69894719
0.54173054 0.27721842 0.58614984
0.83448290 0.78439028 0.69974980
0.12046811 0.36744900 0.67224057
0.15728328 0.64909658 0.62282512
0.73783682 0.45182047 0.76370242
0.50364923 0.57821078 0.76542431
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
0.61209628 0.23113834 0.56286022
0.08094431 0.01664619 0.61864448
0.77065607 0.86065563 0.69624743
0.14679751 0.27046758 0.67347854
0.10880306 0.61752387 0.65684695
0.81134309 0.51864252 0.76734049
0.53756624 0.57205964 0.80417125
0.36977148 0.66610403 0.70585108
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95320317 0.87567858 14.27952659
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32481275 3.40840859 12.58064846
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.07309027 5.81855116 14.37627729
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30856040 8.20521479 12.62000205
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89606679 1.20641366 14.46598117
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11324702 3.44771270 12.56111681
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92611086 6.41812550 15.31619394
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13292265 8.33910876 12.78153871
9.38859093 3.79200729 15.24642326
5.26989167 2.17250579 15.29716785
5.92739229 4.82647473 16.88450515
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96428889 1.83796526 12.94867904
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43866188 4.30670754 13.93504786
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87591003 3.95923025 12.04772731
2.55189904 0.71328685 8.35220220
1.46373894 0.72078082 14.92553503
0.08340505 1.43866339 7.87971415
8.73659828 2.25874507 15.42172861
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.62285057 6.70859618 13.11974421
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63760172 9.20845217 13.85782765
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76430463 8.45789280 12.18080380
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02772631 5.28868398 15.89213768
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60931493 1.96108406 13.03397243
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93096619 4.18986418 13.73177267
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82882491 4.26215300 12.05726894
7.34094564 0.97882796 8.43504318
6.48658744 1.02477389 15.29928782
4.89956454 1.84076451 7.92183033
3.82678155 1.46441393 15.53631901
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02325774 7.00749374 13.76168818
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58540298 9.53883636 13.92936712
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70301590 8.84970392 12.17122844
7.51064989 6.08996838 8.43386359
6.49924317 5.66174780 15.57078511
5.01576877 6.66898182 7.83503921
3.91532507 5.99862454 15.75992685
5.40614338 3.35756945 16.37471110
5.27879574 2.70130499 13.73213088
8.13146841 7.64334989 16.39351439
1.17387981 3.58054064 15.74903696
1.53261861 6.32500479 14.59134761
7.18971808 4.40268324 17.89177591
4.90771926 5.63427087 17.93211580
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
5.96446202 2.25228595 13.18650912
0.78874726 0.16220580 14.49340491
7.50951936 8.38650387 16.31146199
1.43044191 2.63552265 15.77803972
1.06021183 6.01735020 15.38840015
7.90598670 5.05381868 17.97700745
5.23821746 5.57433219 18.83986671
3.60317163 6.49073082 16.53645323
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4236833E+04 (-0.2386340E+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 = 46092.03613279
-Hartree energ DENC = -76197.81523214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97382311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00799442
eigenvalues EBANDS = -1930.41412285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.83252290 eV
energy without entropy = 4236.84051732 energy(sigma->0) = 4236.83518770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665147E+04 (-0.4565990E+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 = 46092.03613279
-Hartree energ DENC = -76197.81523214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97382311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01116648
eigenvalues EBANDS = -6595.58046597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.31465933 eV
energy without entropy = -428.32582581 energy(sigma->0) = -428.31838149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146080E+03 (-0.5124209E+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 = 46092.03613279
-Hartree energ DENC = -76197.81523214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97382311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16227507
eigenvalues EBANDS = -7110.33955566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92264042 eV
energy without entropy = -943.08491549 energy(sigma->0) = -942.97673211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225277E+02 (-0.1220734E+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 = 46092.03613279
-Hartree energ DENC = -76197.81523214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97382311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16903930
eigenvalues EBANDS = -7122.59909432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17541486 eV
energy without entropy = -955.34445416 energy(sigma->0) = -955.23176129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4023693E+00 (-0.4018207E+00)
number of electron 560.0000499 magnetization
augmentation part 51.8899853 magnetization
Broyden mixing:
rms(total) = 0.81268E+01 rms(broyden)= 0.81212E+01
rms(prec ) = 0.84396E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -76197.81523214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97382311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16807175
eigenvalues EBANDS = -7123.00049602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57778411 eV
energy without entropy = -955.74585586 energy(sigma->0) = -955.63380803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079603E+03 (-0.4712920E+02)
number of electron 560.0000418 magnetization
augmentation part 42.2512975 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -77526.44459352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82662923
PAW double counting = 45897.36997210 -45500.74439818
entropy T*S EENTRO = 0.07556209
eigenvalues EBANDS = -5746.45400314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61752764 eV
energy without entropy = -847.69308972 energy(sigma->0) = -847.64271500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6612231E+00 (-0.1480304E+01)
number of electron 560.0000416 magnetization
augmentation part 41.5687127 magnetization
Broyden mixing:
rms(total) = 0.14846E+01 rms(broyden)= 0.14843E+01
rms(prec ) = 0.15143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2573 1.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -77744.21277479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97144923
PAW double counting = 65475.99024964 -65079.04802153
entropy T*S EENTRO = 0.11320847
eigenvalues EBANDS = -5539.52371936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95630455 eV
energy without entropy = -847.06951302 energy(sigma->0) = -846.99404071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2778931E+00 (-0.2298759E+00)
number of electron 560.0000421 magnetization
augmentation part 41.7839598 magnetization
Broyden mixing:
rms(total) = 0.60364E+00 rms(broyden)= 0.60354E+00
rms(prec ) = 0.62279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
1.0728 1.0728 2.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -77855.67469075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07504827
PAW double counting = 75987.25225371 -75590.33504961
entropy T*S EENTRO = 0.01521117
eigenvalues EBANDS = -5431.76448800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67841142 eV
energy without entropy = -846.69362259 energy(sigma->0) = -846.68348181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1290159E+00 (-0.7318691E-01)
number of electron 560.0000417 magnetization
augmentation part 41.7099470 magnetization
Broyden mixing:
rms(total) = 0.15707E+00 rms(broyden)= 0.15671E+00
rms(prec ) = 0.17415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
2.4766 1.1310 1.1310 0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -77968.73879256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02221535
PAW double counting = 82568.16619893 -82171.78460036
entropy T*S EENTRO = 0.08507273
eigenvalues EBANDS = -5323.05279338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54939551 eV
energy without entropy = -846.63446824 energy(sigma->0) = -846.57775308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.5830428E-02 (-0.1772564E-01)
number of electron 560.0000422 magnetization
augmentation part 41.6786763 magnetization
Broyden mixing:
rms(total) = 0.18512E+00 rms(broyden)= 0.18422E+00
rms(prec ) = 0.21396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
2.4919 1.2809 1.0637 0.9033 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -77997.62319290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16019767
PAW double counting = 83200.62422563 -82804.27562859
entropy T*S EENTRO = 0.11789576
eigenvalues EBANDS = -5295.30036643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54356508 eV
energy without entropy = -846.66146084 energy(sigma->0) = -846.58286367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.2650641E-01 (-0.6902407E-02)
number of electron 560.0000420 magnetization
augmentation part 41.6722189 magnetization
Broyden mixing:
rms(total) = 0.14653E+00 rms(broyden)= 0.14559E+00
rms(prec ) = 0.16352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
2.5277 1.2493 1.0894 0.6241 0.6241 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78010.23516192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32352458
PAW double counting = 83084.18355377 -82687.80346038
entropy T*S EENTRO = 0.12989590
eigenvalues EBANDS = -5282.86871441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51705868 eV
energy without entropy = -846.64695458 energy(sigma->0) = -846.56035731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) : 0.1008489E-01 (-0.1114442E-01)
number of electron 560.0000418 magnetization
augmentation part 41.6749097 magnetization
Broyden mixing:
rms(total) = 0.86027E-01 rms(broyden)= 0.85306E-01
rms(prec ) = 0.10618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
2.5390 1.3975 1.0561 0.8626 0.8626 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78017.05837688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40762020
PAW double counting = 83096.38351056 -82699.98900026
entropy T*S EENTRO = 0.13126520
eigenvalues EBANDS = -5276.13529638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50697379 eV
energy without entropy = -846.63823899 energy(sigma->0) = -846.55072885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1237946E-01 (-0.8447932E-02)
number of electron 560.0000418 magnetization
augmentation part 41.6750846 magnetization
Broyden mixing:
rms(total) = 0.59957E-01 rms(broyden)= 0.59707E-01
rms(prec ) = 0.70773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
2.5708 1.4917 1.0622 1.0115 1.0115 0.4491 0.3096 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78024.62353026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49370766
PAW double counting = 82909.65497765 -82513.21936761
entropy T*S EENTRO = 0.13527872
eigenvalues EBANDS = -5268.68896428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49459433 eV
energy without entropy = -846.62987305 energy(sigma->0) = -846.53968724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.5682333E-02 (-0.2827601E-02)
number of electron 560.0000418 magnetization
augmentation part 41.6764071 magnetization
Broyden mixing:
rms(total) = 0.42926E-01 rms(broyden)= 0.42832E-01
rms(prec ) = 0.55906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
2.5592 2.3118 1.0237 1.0237 0.6635 0.6635 0.6674 0.3145 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78037.18069797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60886188
PAW double counting = 82754.90880756 -82358.43091538
entropy T*S EENTRO = 0.14051818
eigenvalues EBANDS = -5256.28879005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48891200 eV
energy without entropy = -846.62943018 energy(sigma->0) = -846.53575139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.3095066E-03 (-0.5024579E-02)
number of electron 560.0000418 magnetization
augmentation part 41.6759007 magnetization
Broyden mixing:
rms(total) = 0.62457E-01 rms(broyden)= 0.61964E-01
rms(prec ) = 0.79521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
2.5367 2.3076 1.0244 1.0244 0.9086 0.9086 0.6175 0.3334 0.3334 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78053.20416528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72001032
PAW double counting = 82470.08022901 -82073.54429262
entropy T*S EENTRO = 0.14742574
eigenvalues EBANDS = -5240.44111344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48860249 eV
energy without entropy = -846.63602823 energy(sigma->0) = -846.53774440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.5052696E-02 (-0.1203708E-02)
number of electron 560.0000418 magnetization
augmentation part 41.6740740 magnetization
Broyden mixing:
rms(total) = 0.33137E-01 rms(broyden)= 0.33047E-01
rms(prec ) = 0.42163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0452
2.5716 2.4083 1.0955 1.0955 1.0553 1.0553 0.6151 0.6151 0.3460 0.3460
0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78058.85990823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74937472
PAW double counting = 82457.75892070 -82061.21639867
entropy T*S EENTRO = 0.14655402
eigenvalues EBANDS = -5234.81539613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48354979 eV
energy without entropy = -846.63010382 energy(sigma->0) = -846.53240114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3521210E-03 (-0.5992127E-03)
number of electron 560.0000418 magnetization
augmentation part 41.6742112 magnetization
Broyden mixing:
rms(total) = 0.21172E-01 rms(broyden)= 0.21122E-01
rms(prec ) = 0.28365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
2.7186 2.4466 1.1399 1.1399 1.0858 1.0858 0.7471 0.7471 0.5221 0.3434
0.3434 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78068.88182019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79561707
PAW double counting = 82433.21779068 -82036.65549360
entropy T*S EENTRO = 0.14632279
eigenvalues EBANDS = -5224.85962245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48390192 eV
energy without entropy = -846.63022470 energy(sigma->0) = -846.53267618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1253482E-02 (-0.3382537E-03)
number of electron 560.0000418 magnetization
augmentation part 41.6751533 magnetization
Broyden mixing:
rms(total) = 0.14472E-01 rms(broyden)= 0.14309E-01
rms(prec ) = 0.19029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.9245 2.5856 1.2342 1.2342 1.1260 1.1260 0.8271 0.8271 0.5946 0.5946
0.3435 0.3435 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78076.93017136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82639826
PAW double counting = 82427.04172134 -82030.46796157
entropy T*S EENTRO = 0.14720851
eigenvalues EBANDS = -5216.85565436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48515540 eV
energy without entropy = -846.63236391 energy(sigma->0) = -846.53422490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2265413E-02 (-0.2293209E-03)
number of electron 560.0000418 magnetization
augmentation part 41.6747542 magnetization
Broyden mixing:
rms(total) = 0.88150E-02 rms(broyden)= 0.87578E-02
rms(prec ) = 0.12420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
3.3031 2.5794 1.3353 1.3353 1.2278 1.2278 0.8237 0.8237 0.8175 0.5640
0.5640 0.3429 0.3429 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78084.56737744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85138064
PAW double counting = 82407.80282762 -82011.22287748
entropy T*S EENTRO = 0.14942944
eigenvalues EBANDS = -5209.25410738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48742081 eV
energy without entropy = -846.63685025 energy(sigma->0) = -846.53723063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3203226E-02 (-0.1294270E-03)
number of electron 560.0000418 magnetization
augmentation part 41.6743440 magnetization
Broyden mixing:
rms(total) = 0.71440E-02 rms(broyden)= 0.71193E-02
rms(prec ) = 0.92921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
3.9546 2.6112 1.9728 1.2024 1.2024 1.0820 0.8381 0.8381 0.8230 0.8230
0.5321 0.5321 0.3430 0.3430 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78091.08885502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87085764
PAW double counting = 82433.24245079 -82036.66235558
entropy T*S EENTRO = 0.14922495
eigenvalues EBANDS = -5202.75525060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49062404 eV
energy without entropy = -846.63984898 energy(sigma->0) = -846.54036569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2541615E-02 (-0.4609309E-04)
number of electron 560.0000418 magnetization
augmentation part 41.6742757 magnetization
Broyden mixing:
rms(total) = 0.49604E-02 rms(broyden)= 0.49425E-02
rms(prec ) = 0.62386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
4.2835 2.6550 2.2492 1.2030 1.2030 0.8098 0.8098 0.9543 0.9543 0.9176
0.7534 0.5319 0.5319 0.3430 0.3430 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78096.07898282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88235346
PAW double counting = 82454.53026613 -82057.95151241
entropy T*S EENTRO = 0.14973453
eigenvalues EBANDS = -5197.77832833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49316565 eV
energy without entropy = -846.64290018 energy(sigma->0) = -846.54307716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1396339E-02 (-0.2296135E-04)
number of electron 560.0000418 magnetization
augmentation part 41.6736252 magnetization
Broyden mixing:
rms(total) = 0.44925E-02 rms(broyden)= 0.44810E-02
rms(prec ) = 0.57369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
5.0352 2.6788 2.3395 1.3221 1.3221 1.1118 0.8280 0.8280 0.9383 0.9383
0.9235 0.3430 0.3430 0.2855 0.5620 0.5620 0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78098.23654456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88641956
PAW double counting = 82468.62083040 -82072.04565374
entropy T*S EENTRO = 0.14995077
eigenvalues EBANDS = -5195.62286820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49456199 eV
energy without entropy = -846.64451276 energy(sigma->0) = -846.54454558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1221457E-02 (-0.1234092E-04)
number of electron 560.0000418 magnetization
augmentation part 41.6735631 magnetization
Broyden mixing:
rms(total) = 0.21037E-02 rms(broyden)= 0.20811E-02
rms(prec ) = 0.25817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
5.9997 2.6914 2.4782 1.3130 1.3130 1.1862 1.1862 0.9767 0.9767 0.7702
0.7702 0.8306 0.3430 0.3430 0.2855 0.5990 0.5454 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78100.12535939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88835516
PAW double counting = 82473.40546018 -82076.83174581
entropy T*S EENTRO = 0.15009930
eigenvalues EBANDS = -5193.73589667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49578345 eV
energy without entropy = -846.64588275 energy(sigma->0) = -846.54581655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.5273714E-03 (-0.5266045E-05)
number of electron 560.0000418 magnetization
augmentation part 41.6735232 magnetization
Broyden mixing:
rms(total) = 0.15911E-02 rms(broyden)= 0.15877E-02
rms(prec ) = 0.19495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
6.3877 2.7638 2.6096 1.5417 1.5417 1.1458 1.1458 1.0350 1.0350 0.7903
0.7903 0.7574 0.7574 0.3430 0.3430 0.2855 0.5575 0.5575 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78100.85452872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88875276
PAW double counting = 82474.53339988 -82077.96029268
entropy T*S EENTRO = 0.14992762
eigenvalues EBANDS = -5193.00687346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49631082 eV
energy without entropy = -846.64623844 energy(sigma->0) = -846.54628669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.2930585E-03 (-0.2643189E-05)
number of electron 560.0000418 magnetization
augmentation part 41.6736490 magnetization
Broyden mixing:
rms(total) = 0.13439E-02 rms(broyden)= 0.13421E-02
rms(prec ) = 0.16941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
6.9624 2.8707 2.5831 2.0803 1.2928 1.2928 0.8990 0.8990 0.9979 0.9979
0.9528 0.9528 0.7542 0.7542 0.3430 0.3430 0.2855 0.5486 0.5486 0.5639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78101.12767495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88788017
PAW double counting = 82475.92005714 -82079.34719858
entropy T*S EENTRO = 0.14983494
eigenvalues EBANDS = -5192.73280639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49660388 eV
energy without entropy = -846.64643882 energy(sigma->0) = -846.54654886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1808476E-03 (-0.1549224E-05)
number of electron 560.0000418 magnetization
augmentation part 41.6736356 magnetization
Broyden mixing:
rms(total) = 0.69868E-03 rms(broyden)= 0.68466E-03
rms(prec ) = 0.87008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
7.4000 3.3090 2.5720 2.0357 1.7478 1.0971 1.0971 1.1217 1.0396 1.0396
0.7882 0.7882 0.8220 0.8220 0.7623 0.3430 0.3430 0.2855 0.5497 0.5497
0.5764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78101.30377432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88764079
PAW double counting = 82473.25196921 -82076.67900572
entropy T*S EENTRO = 0.14984819
eigenvalues EBANDS = -5192.55676666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49678473 eV
energy without entropy = -846.64663292 energy(sigma->0) = -846.54673412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1028705E-03 (-0.7269106E-06)
number of electron 560.0000418 magnetization
augmentation part 41.6736204 magnetization
Broyden mixing:
rms(total) = 0.42526E-03 rms(broyden)= 0.42384E-03
rms(prec ) = 0.50674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
7.6445 3.5689 2.6013 2.1491 2.1491 1.2381 1.2381 1.0764 1.0764 0.8963
0.8963 0.9060 0.7569 0.7569 0.8085 0.8085 0.3430 0.3430 0.2855 0.5481
0.5481 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78101.33363668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88712398
PAW double counting = 82473.19002997 -82076.61720205
entropy T*S EENTRO = 0.14975507
eigenvalues EBANDS = -5192.52626167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49688760 eV
energy without entropy = -846.64664267 energy(sigma->0) = -846.54680595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3783526E-04 (-0.6239727E-06)
number of electron 560.0000418 magnetization
augmentation part 41.6736267 magnetization
Broyden mixing:
rms(total) = 0.34252E-03 rms(broyden)= 0.34176E-03
rms(prec ) = 0.38386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
7.5828 3.8075 2.4843 2.3492 2.3492 1.2686 1.2686 1.0835 1.0835 0.9449
0.9449 0.7649 0.7649 0.8134 0.8134 0.3430 0.3430 0.2855 0.7256 0.7256
0.5480 0.5480 0.5610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78101.36758160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88741693
PAW double counting = 82472.58869652 -82076.01563619
entropy T*S EENTRO = 0.14975112
eigenvalues EBANDS = -5192.49287599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49692543 eV
energy without entropy = -846.64667655 energy(sigma->0) = -846.54684247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1151409E-04 (-0.1723976E-06)
number of electron 560.0000418 magnetization
augmentation part 41.6736286 magnetization
Broyden mixing:
rms(total) = 0.24882E-03 rms(broyden)= 0.24843E-03
rms(prec ) = 0.28104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
7.7673 4.0061 2.5476 2.5476 2.2667 1.2805 1.2805 1.0736 1.0736 1.0706
1.0706 0.9119 0.9119 0.7623 0.7623 0.7810 0.7810 0.7884 0.3430 0.3430
0.2855 0.5477 0.5477 0.5610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78101.34657771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88745932
PAW double counting = 82472.18948469 -82075.61637053
entropy T*S EENTRO = 0.14972066
eigenvalues EBANDS = -5192.51395715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49693695 eV
energy without entropy = -846.64665760 energy(sigma->0) = -846.54684383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5822192E-05 (-0.8791632E-07)
number of electron 560.0000418 magnetization
augmentation part 41.6736286 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.03613279
-Hartree energ DENC = -78101.35347952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88755881
PAW double counting = 82471.97210287 -82075.39893693
entropy T*S EENTRO = 0.14971178
eigenvalues EBANDS = -5192.50720355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49694277 eV
energy without entropy = -846.64665454 energy(sigma->0) = -846.54684669
--------------------------------------------------------------------------------------------------------
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 -90.0992 2 -90.1140 3 -90.1467 4 -89.9212 5 -89.9558
6 -90.1074 7 -90.2524 8 -90.0466 9 -90.0654 10 -89.6493
11 -89.9208 12 -90.2280 13 -90.1048 14 -90.0184 15 -90.2224
16 -90.0756 17 -90.9630 18 -89.9247 19 -90.1857 20 -90.0764
21 -90.2505 22 -90.0113 23 -89.9994 24 -90.5128 25 -89.9259
26 -90.3352 27 -90.0877 28 -91.0885 29 -90.6157 30 -90.4238
31 -90.2566 32 -75.4756 33 -76.0935 34 -75.9884 35 -76.0271
36 -76.4685 37 -75.9506 38 -75.9812 39 -75.6330 40 -75.9886
41 -76.1133 42 -76.0095 43 -75.7320 44 -75.9765 45 -76.2510
46 -75.9534 47 -76.4809 48 -75.4577 49 -75.9331 50 -75.9411
51 -75.8583 52 -76.4554 53 -76.0661 54 -75.9995 55 -76.1144
56 -75.9957 57 -76.0763 58 -76.0054 59 -76.1770 60 -75.9398
61 -75.9124 62 -76.3475 63 -75.4644 64 -76.2657 65 -75.9509
66 -76.7171 67 -76.5006 68 -76.2033 69 -75.9504 70 -76.3702
71 -76.0089 72 -76.1916 73 -76.0020 74 -76.3337 75 -76.0169
76 -76.5144 77 -76.0662 78 -76.1965 79 -75.4617 80 -75.8743
81 -75.9309 82 -76.3932 83 -76.5061 84 -75.9879 85 -75.9812
86 -76.6971 87 -76.0186 88 -76.3167 89 -76.0146 90 -76.2374
91 -75.9486 92 -75.9672 93 -75.9604 94 -75.8262 95 -76.2733
96 -76.2530 97 -76.1341 98 -76.1550 99 -75.7248 100 -75.7256
101 -76.0455 102 -38.9545 103 -40.6983 104 -38.9678 105 -40.6780
106 -38.9366 107 -40.7241 108 -38.9546 109 -40.7316 110 -40.2231
111 -40.2397 112 -40.4111 113 -40.0379 114 -39.8478 115 -40.0435
116 -40.3338 117 -40.0075
E-fermi : -2.3063 XC(G=0): -6.1310 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2000 2.00000
2 -21.6832 2.00000
3 -21.6317 2.00000
4 -21.5258 2.00000
5 -21.4923 2.00000
6 -21.3765 2.00000
7 -21.3709 2.00000
8 -21.3467 2.00000
9 -21.3147 2.00000
10 -21.2774 2.00000
11 -21.2695 2.00000
12 -21.2525 2.00000
13 -21.1817 2.00000
14 -21.1083 2.00000
15 -21.0271 2.00000
16 -20.9647 2.00000
17 -20.9255 2.00000
18 -20.9062 2.00000
19 -20.8279 2.00000
20 -20.8153 2.00000
21 -20.7724 2.00000
22 -20.7657 2.00000
23 -20.7490 2.00000
24 -20.6883 2.00000
25 -20.5871 2.00000
26 -20.5214 2.00000
27 -20.4434 2.00000
28 -20.4065 2.00000
29 -20.3426 2.00000
30 -20.3254 2.00000
31 -20.3092 2.00000
32 -20.2778 2.00000
33 -20.2492 2.00000
34 -20.1972 2.00000
35 -20.1902 2.00000
36 -20.1172 2.00000
37 -20.1004 2.00000
38 -20.0662 2.00000
39 -20.0543 2.00000
40 -20.0288 2.00000
41 -19.9810 2.00000
42 -19.9431 2.00000
43 -19.9340 2.00000
44 -19.9021 2.00000
45 -19.8756 2.00000
46 -19.8372 2.00000
47 -19.8264 2.00000
48 -19.7998 2.00000
49 -19.7669 2.00000
50 -19.7381 2.00000
51 -19.7328 2.00000
52 -19.7172 2.00000
53 -19.7052 2.00000
54 -19.6875 2.00000
55 -19.6688 2.00000
56 -19.6657 2.00000
57 -19.6648 2.00000
58 -19.6535 2.00000
59 -19.6379 2.00000
60 -19.6371 2.00000
61 -19.6309 2.00000
62 -19.6200 2.00000
63 -19.6165 2.00000
64 -19.5999 2.00000
65 -19.5836 2.00000
66 -19.5691 2.00000
67 -19.5591 2.00000
68 -19.5501 2.00000
69 -19.5461 2.00000
70 -19.4115 2.00000
71 -11.5315 2.00000
72 -11.1030 2.00000
73 -11.0140 2.00000
74 -10.7703 2.00000
75 -10.7644 2.00000
76 -10.7181 2.00000
77 -10.7010 2.00000
78 -10.6649 2.00000
79 -10.6244 2.00000
80 -10.5098 2.00000
81 -10.3310 2.00000
82 -9.9666 2.00000
83 -9.9512 2.00000
84 -9.8911 2.00000
85 -9.7753 2.00000
86 -9.7677 2.00000
87 -9.7448 2.00000
88 -9.6971 2.00000
89 -9.6814 2.00000
90 -9.5852 2.00000
91 -9.5589 2.00000
92 -9.2641 2.00000
93 -9.0080 2.00000
94 -8.8997 2.00000
95 -8.8665 2.00000
96 -8.7959 2.00000
97 -8.7413 2.00000
98 -8.7205 2.00000
99 -8.6301 2.00000
100 -8.6077 2.00000
101 -8.5606 2.00000
102 -8.5092 2.00000
103 -8.4240 2.00000
104 -8.3158 2.00000
105 -8.2868 2.00000
106 -8.2381 2.00000
107 -8.1721 2.00000
108 -8.1027 2.00000
109 -8.0221 2.00000
110 -8.0157 2.00000
111 -8.0003 2.00000
112 -7.9871 2.00000
113 -7.9018 2.00000
114 -7.8813 2.00000
115 -7.8759 2.00000
116 -7.8258 2.00000
117 -7.8173 2.00000
118 -7.8008 2.00000
119 -7.7515 2.00000
120 -7.7181 2.00000
121 -7.6905 2.00000
122 -7.6519 2.00000
123 -7.6444 2.00000
124 -7.6057 2.00000
125 -7.5641 2.00000
126 -7.5344 2.00000
127 -7.5121 2.00000
128 -7.4772 2.00000
129 -7.4600 2.00000
130 -7.4374 2.00000
131 -7.4047 2.00000
132 -7.3980 2.00000
133 -7.3483 2.00000
134 -7.3354 2.00000
135 -7.3293 2.00000
136 -7.2381 2.00000
137 -7.1954 2.00000
138 -7.1790 2.00000
139 -6.9826 2.00000
140 -6.9137 2.00000
141 -6.7232 2.00000
142 -6.3579 2.00000
143 -6.0448 2.00000
144 -5.8158 2.00000
145 -5.7383 2.00000
146 -5.6661 2.00000
147 -5.6605 2.00000
148 -5.5722 2.00000
149 -5.4978 2.00000
150 -5.4753 2.00000
151 -5.4259 2.00000
152 -5.4082 2.00000
153 -5.3802 2.00000
154 -5.3443 2.00000
155 -5.3290 2.00000
156 -5.2823 2.00000
157 -5.2720 2.00000
158 -5.2679 2.00000
159 -5.2410 2.00000
160 -5.2107 2.00000
161 -5.1991 2.00000
162 -5.1565 2.00000
163 -5.1396 2.00000
164 -5.1247 2.00000
165 -5.1057 2.00000
166 -5.0922 2.00000
167 -5.0462 2.00000
168 -4.9949 2.00000
169 -4.9581 2.00000
170 -4.9390 2.00000
171 -4.9189 2.00000
172 -4.9017 2.00000
173 -4.8817 2.00000
174 -4.8354 2.00000
175 -4.8245 2.00000
176 -4.8151 2.00000
177 -4.7846 2.00000
178 -4.7575 2.00000
179 -4.7084 2.00000
180 -4.6944 2.00000
181 -4.6690 2.00000
182 -4.6433 2.00000
183 -4.6394 2.00000
184 -4.6174 2.00000
185 -4.5823 2.00000
186 -4.5602 2.00000
187 -4.5531 2.00000
188 -4.5381 2.00000
189 -4.5338 2.00000
190 -4.5134 2.00000
191 -4.4991 2.00000
192 -4.4404 2.00000
193 -4.4300 2.00000
194 -4.4131 2.00000
195 -4.3979 2.00000
196 -4.3896 2.00000
197 -4.3457 2.00000
198 -4.3364 2.00000
199 -4.3257 2.00000
200 -4.2748 2.00000
201 -4.2437 2.00000
202 -4.2073 2.00000
203 -4.1866 2.00000
204 -4.1591 2.00000
205 -4.1409 2.00000
206 -4.1252 2.00000
207 -4.1114 2.00000
208 -4.0810 2.00000
209 -4.0673 2.00000
210 -4.0504 2.00000
211 -4.0414 2.00000
212 -4.0157 2.00000
213 -3.9741 2.00000
214 -3.9134 2.00000
215 -3.8866 2.00000
216 -3.8687 2.00000
217 -3.8536 2.00000
218 -3.8063 2.00000
219 -3.7878 2.00000
220 -3.7712 2.00000
221 -3.7595 2.00000
222 -3.7384 2.00000
223 -3.7234 2.00000
224 -3.6809 2.00000
225 -3.6592 2.00000
226 -3.6257 2.00000
227 -3.6168 2.00000
228 -3.5972 2.00000
229 -3.5811 2.00000
230 -3.5723 2.00000
231 -3.5573 2.00000
232 -3.5489 2.00000
233 -3.5345 2.00000
234 -3.4839 2.00000
235 -3.4739 2.00000
236 -3.4256 2.00000
237 -3.4167 2.00000
238 -3.4035 2.00000
239 -3.3836 2.00000
240 -3.3658 2.00000
241 -3.3610 2.00000
242 -3.3162 2.00000
243 -3.2958 2.00000
244 -3.2777 2.00000
245 -3.2476 2.00000
246 -3.2107 2.00000
247 -3.1836 2.00000
248 -3.1665 2.00000
249 -3.1569 2.00000
250 -3.1489 2.00000
251 -3.1223 2.00000
252 -3.1073 2.00000
253 -3.0806 2.00000
254 -3.0544 2.00000
255 -3.0316 2.00000
256 -3.0022 2.00001
257 -2.9931 2.00001
258 -2.9611 2.00004
259 -2.9588 2.00004
260 -2.9386 2.00007
261 -2.9371 2.00008
262 -2.8978 2.00024
263 -2.8812 2.00037
264 -2.8552 2.00073
265 -2.8487 2.00085
266 -2.8003 2.00265
267 -2.7505 2.00735
268 -2.7258 2.01152
269 -2.6960 2.01883
270 -2.6593 2.03163
271 -2.6552 2.03330
272 -2.5925 2.06117
273 -2.5494 2.07089
274 -2.5367 2.06912
275 -2.5003 2.04341
276 -2.4802 2.01149
277 -2.4591 1.96047
278 -2.4464 1.92005
279 -2.4084 1.75159
280 -2.3962 1.68211
281 2.6893 -0.00000
282 3.1134 0.00000
283 3.6557 0.00000
284 4.0517 0.00000
285 4.3700 0.00000
286 4.3917 0.00000
287 4.4946 0.00000
288 4.5841 0.00000
289 4.6687 0.00000
290 4.8501 0.00000
291 4.9696 0.00000
292 5.0586 0.00000
293 5.1041 0.00000
294 5.2851 0.00000
295 5.2982 0.00000
296 5.3705 0.00000
297 5.3979 0.00000
298 5.4448 0.00000
299 5.5373 0.00000
300 5.5507 0.00000
301 5.5806 0.00000
302 5.7220 0.00000
303 5.7823 0.00000
304 5.8359 0.00000
305 5.8747 0.00000
306 5.9452 0.00000
307 6.0316 0.00000
308 6.1146 0.00000
309 6.1571 0.00000
310 6.2257 0.00000
311 6.2509 0.00000
312 6.2795 0.00000
313 6.3425 0.00000
314 6.3769 0.00000
315 6.4181 0.00000
316 6.4475 0.00000
317 6.4769 0.00000
318 6.5008 0.00000
319 6.5574 0.00000
320 6.5614 0.00000
321 6.6093 0.00000
322 6.6207 0.00000
323 6.6462 0.00000
324 6.6948 0.00000
325 6.7072 0.00000
326 6.7657 0.00000
327 6.7937 0.00000
328 6.8126 0.00000
329 6.8631 0.00000
330 6.8898 0.00000
331 6.9235 0.00000
332 6.9391 0.00000
333 6.9523 0.00000
334 7.0079 0.00000
335 7.0291 0.00000
336 7.0601 0.00000
337 7.1010 0.00000
338 7.1088 0.00000
339 7.1309 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1804 2.00000
2 -21.7291 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57519.05702 57554.65021-68981.85984 15.64863 293.58513 -180.22184
Hartree 67636.09683 67310.52839-56845.26732 32.69786 287.39077 -68.45032
E(xc) -2611.21756 -2609.33436 -2610.87823 0.84476 -0.11643 -0.41925
Local ************************117937.89640 -24.03471 -583.58861 207.21662
n-local -802.90816 -794.77867 -778.90445 -9.00487 -0.95846 -3.34087
augment 337.16292 331.08735 328.71496 -0.41321 0.30891 2.94533
Kinetic 10561.75119 10464.34209 10425.04469 -8.57493 3.35916 44.49481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4975453 -25.1753885 -41.6565929 7.1635341 -0.0195154 2.2244704
in kB -11.1619774 -18.1323630 -30.0028127 5.1594755 -0.0140558 1.6021562
external PRESSURE = -19.7657177 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.924E+01 0.624E+02 -.125E+03 -.134E+02 -.781E+02 0.111E+03 0.531E+01 0.154E+02 0.122E+02 -.385E-03 -.176E-03 0.136E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.381E-03 -.220E-03 0.946E-03
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0.791E+02 0.123E+03 -.992E+03 -.915E+02 -.126E+03 0.102E+04 0.123E+02 0.298E+01 -.290E+02 0.253E-03 0.236E-03 0.268E-03
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0.445E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.495E-03 0.150E-03 0.368E-03
0.483E+02 0.627E+02 -.182E+03 -.624E+02 -.759E+02 0.167E+03 0.132E+02 0.134E+02 0.174E+02 -.468E-03 0.292E-03 -.645E-04
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.257E-03 0.332E-03 0.891E-03
0.265E+02 0.159E+02 -.389E+03 -.367E+02 -.921E+01 0.401E+03 0.102E+02 -.667E+01 -.121E+02 -.732E-04 0.276E-03 -.159E-03
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0.721E+02 -.113E+03 -.648E+03 -.906E+02 0.113E+03 0.629E+03 0.184E+02 -.845E+00 0.197E+02 0.774E-03 -.814E-03 0.110E-02
-.235E+02 -.526E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.123E-03 0.714E-04 0.499E-03
0.327E+02 -.135E+03 -.838E+03 -.390E+01 0.119E+03 0.835E+03 -.288E+02 0.156E+02 0.326E+01 0.309E-03 -.274E-03 0.122E-02
0.705E+02 0.938E+02 -.915E+03 -.784E+02 -.973E+02 0.928E+03 0.793E+01 0.368E+01 -.133E+02 0.861E-03 -.325E-04 0.119E-02
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0.784E+02 -.148E+03 -.685E+03 -.912E+02 0.171E+03 0.658E+03 0.128E+02 -.222E+02 0.270E+02 -.451E-03 0.184E-04 0.374E-03
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0.154E+03 -.130E+03 -.852E+03 -.186E+03 0.147E+03 0.836E+03 0.319E+02 -.170E+02 0.162E+02 0.621E-03 -.115E-02 0.494E-03
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-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.207E-04 0.948E-04 -.769E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.545E-04 0.280E-03 0.846E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.559E-04 -.528E-04 -.641E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.157E-04 0.111E-03 0.162E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.744E-04 0.775E-04 -.917E-04
-.290E+02 0.415E+02 -.289E+02 0.343E+02 -.449E+02 0.244E+02 -.533E+01 0.344E+01 0.451E+01 0.364E-04 -.424E-04 -.241E-04
0.457E+02 0.546E+02 -.941E+02 -.516E+02 -.593E+02 0.907E+02 0.576E+01 0.467E+01 0.342E+01 -.122E-04 0.127E-03 0.135E-04
0.503E+02 -.746E+02 -.146E+03 -.554E+02 0.810E+02 0.146E+03 0.518E+01 -.642E+01 0.470E+00 -.280E-04 0.210E-04 0.480E-05
-.257E+02 0.749E+02 -.160E+03 0.280E+02 -.827E+02 0.161E+03 -.231E+01 0.779E+01 -.355E+00 -.561E-04 0.499E-05 0.114E-03
0.242E+02 -.576E+01 -.197E+03 -.284E+02 0.333E+01 0.204E+03 0.413E+01 0.244E+01 -.659E+01 -.223E-03 -.153E-03 0.328E-03
-.768E+02 -.533E+02 -.157E+03 0.831E+02 0.587E+02 0.158E+03 -.625E+01 -.537E+01 -.847E+00 -.371E-03 -.427E-03 -.411E-04
-.108E+02 -.992E+01 -.196E+03 0.136E+02 0.945E+01 0.204E+03 -.269E+01 0.400E+00 -.797E+01 0.478E-04 -.171E-03 -.284E-03
0.436E+02 -.690E+02 -.205E+03 -.460E+02 0.731E+02 0.212E+03 0.244E+01 -.414E+01 -.687E+01 0.520E-04 -.457E-05 0.316E-03
-----------------------------------------------------------------------------------------------
-.928E+02 -.812E+02 0.485E+02 0.185E-12 0.497E-12 0.261E-11 0.928E+02 0.812E+02 -.484E+02 0.213E-02 -.457E-02 0.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.039913 0.028798 0.028756
3.58959 1.21708 7.20073 -0.059941 -0.049657 0.028614
2.95320 0.87568 14.27953 0.038691 -0.038840 -0.064322
0.92656 3.88259 3.51145 -0.024437 -0.002505 0.086170
0.85831 3.73111 10.84176 -0.238135 0.299759 -0.678837
3.37277 3.62283 5.36114 0.018804 0.009568 0.078437
3.32481 3.40841 12.58065 0.055727 0.045036 -0.040262
1.20356 6.15965 8.95365 -0.040530 -0.147875 0.107058
3.64701 6.09212 7.18926 0.036350 0.018613 0.115112
3.07309 5.81855 14.37628 0.035386 0.084325 0.106529
1.05408 8.74028 3.43899 0.016629 0.001345 0.095695
0.80825 8.54511 10.86511 0.195541 -0.046559 -0.048835
3.45220 8.50379 5.35799 -0.001832 -0.044104 0.099426
3.30856 8.20521 12.62000 0.146173 -0.008627 -0.097344
6.03615 1.69686 9.06506 0.065860 -0.088395 -0.218469
8.42030 0.97298 7.22532 0.068111 0.002316 0.004643
7.89607 1.20641 14.46598 0.073541 0.015989 0.037844
5.76205 3.60490 3.48479 0.010804 0.020271 0.083181
5.79472 4.14746 10.80471 -0.193505 0.885185 -0.281152
8.20043 3.39586 5.38124 0.033063 -0.003795 0.100176
8.11325 3.44771 12.56112 0.048582 0.072393 0.031193
6.10805 6.62384 9.02796 -0.058486 -0.069155 0.121823
8.48264 5.90085 7.15209 -0.013781 0.033206 0.094205
7.92611 6.41813 15.31619 -0.072816 0.066778 0.064951
5.83325 8.48218 3.46283 -0.001587 0.013836 0.090183
5.69748 9.02149 10.85720 0.358703 -0.680945 0.568813
8.29882 8.29484 5.30974 0.010717 -0.016580 0.130016
8.13292 8.33911 12.78154 0.058355 0.123744 -0.049687
9.38859 3.79201 15.24642 0.017068 -0.019869 -0.032801
5.26989 2.17251 15.29717 -0.020441 -0.026953 -0.042348
5.92739 4.82647 16.88451 0.203481 -0.015219 0.115461
0.64439 0.17696 2.42622 -0.011051 -0.009162 -0.033518
0.74100 0.30869 10.27768 -0.116805 0.016639 -0.097619
2.88448 2.37469 6.29324 -0.005528 0.042215 -0.023132
2.96429 1.83797 12.94868 0.000972 -0.036529 0.014838
1.45151 2.64674 2.52576 0.005985 0.007290 -0.042431
1.46876 2.72366 9.72716 -0.026675 -0.088675 -0.044530
4.02164 4.79926 6.28100 0.008439 -0.112242 -0.062435
3.43866 4.30671 13.93505 0.000058 -0.033432 0.068601
4.47974 3.03892 4.31776 0.057367 -0.021618 -0.053137
4.31661 3.68215 11.26569 -0.505861 -0.683823 1.296560
2.11706 4.27240 4.55941 -0.073203 0.018575 -0.056864
1.87591 3.95923 12.04773 -0.005481 -0.009651 0.007928
2.55190 0.71329 8.35220 0.038249 0.000934 -0.027529
1.46374 0.72078 14.92554 0.006622 0.000714 0.003410
0.08341 1.43866 7.87971 -0.019973 0.026817 -0.040721
8.73660 2.25875 15.42173 -0.050710 0.020015 -0.017856
0.44175 5.09899 2.57529 0.004464 -0.002392 -0.019913
0.63773 5.16482 10.10864 -0.232893 0.115503 -0.336116
2.95125 7.26048 6.28911 -0.024752 0.084850 -0.071378
3.62285 6.70860 13.11974 -0.053602 -0.029772 0.004669
1.56248 7.45987 2.50371 0.001975 -0.013133 -0.034770
1.35048 7.61258 9.66019 -0.026509 0.092849 0.068105
4.05657 9.69745 6.29069 0.016744 -0.063354 -0.045482
3.63760 9.20845 13.85783 -0.029981 0.030437 0.078231
4.59099 7.91576 4.35308 0.063635 0.008286 -0.046674
4.23281 8.50859 11.33557 0.356923 0.250455 -0.445112
2.22236 9.13945 4.50719 -0.070550 0.020775 -0.058911
1.76430 8.45789 12.18080 -0.108106 0.064945 -0.032796
2.64685 5.65476 8.40204 0.019687 0.021363 -0.054995
0.22681 6.28753 7.66557 0.007859 0.045444 -0.053656
9.02773 5.28868 15.89214 0.100552 -0.017719 0.001227
5.38392 9.65427 2.45359 0.028796 -0.018934 -0.029622
5.55520 0.81078 10.34841 0.086916 -0.041677 0.246633
7.91224 1.92803 6.01403 -0.023738 0.065293 -0.030773
7.60931 1.96108 13.03397 -0.039592 -0.022327 0.015833
6.28554 2.33641 2.54176 -0.006781 -0.006021 -0.034391
6.36658 3.19261 9.61539 0.063325 -0.050272 0.197424
8.51294 4.36385 6.64820 -0.005755 -0.108661 -0.090112
8.93097 4.18986 13.73177 -0.041464 0.002683 -0.001074
9.44878 3.23774 4.36018 0.094026 -0.016592 -0.078546
9.16950 3.21020 11.41731 1.120502 -0.313632 -1.768061
6.92645 3.97821 4.56292 -0.071753 0.021729 -0.052852
6.82882 4.26215 12.05727 -0.014796 0.005515 -0.010267
7.34095 0.97883 8.43504 -0.098808 0.031914 0.063955
6.48659 1.02477 15.29929 0.028880 -0.085586 -0.003944
4.89956 1.84076 7.92183 0.037534 0.015438 0.051949
3.82678 1.46441 15.53632 -0.076201 -0.003443 -0.001971
5.34721 4.79373 2.48188 0.014148 0.009133 -0.048272
5.67529 5.67096 10.26805 -0.186603 0.023968 -0.319221
7.99725 6.80777 5.89551 -0.018510 0.075697 -0.070688
8.02326 7.00749 13.76169 0.034745 -0.029942 -0.044603
6.32564 7.19929 2.52386 0.009512 0.001424 -0.031624
6.26555 8.12359 9.63228 -0.011997 0.118108 -0.055660
8.61515 9.23336 6.60173 0.006178 -0.075255 -0.063282
8.58540 9.53884 13.92937 0.017387 -0.021574 -0.015313
9.54610 8.16156 4.28925 0.094667 -0.005325 -0.074945
9.07397 8.10290 11.39116 -0.985649 0.224651 2.067971
7.02883 8.89158 4.49465 -0.086144 0.052646 -0.078411
6.70302 8.84970 12.17123 -0.070098 0.009492 -0.057861
7.51065 6.08997 8.43386 0.003887 -0.016902 -0.033182
6.49924 5.66175 15.57079 -0.083090 -0.036079 0.116040
5.01577 6.66898 7.83504 -0.034714 0.014299 -0.085014
3.91533 5.99862 15.75993 -0.072573 0.052066 -0.015492
5.40614 3.35757 16.37471 0.019013 0.156062 0.109825
5.27880 2.70130 13.73213 -0.020781 0.011057 -0.012720
8.13147 7.64335 16.39351 0.023873 -0.016987 -0.002557
1.17388 3.58054 15.74904 -0.002681 0.047016 0.006924
1.53262 6.32500 14.59135 -0.002992 -0.007109 -0.046191
7.18972 4.40268 17.89178 -0.012564 0.039127 -0.070014
4.90772 5.63427 17.93212 0.092583 -0.144953 -0.333084
0.95210 1.12076 2.52247 -0.001039 -0.003894 0.005217
1.89314 2.93082 1.70904 0.006666 -0.012190 0.018637
0.88183 5.99330 2.57623 -0.000631 -0.007771 0.010614
1.99364 7.70856 1.66965 0.000955 -0.009786 0.034125
5.71907 0.84666 2.54068 0.000879 -0.013331 -0.012530
6.66177 2.60193 1.68657 0.001481 -0.006402 0.023535
5.72170 5.71592 2.54705 0.005254 -0.006653 0.007998
6.71525 7.45201 1.67072 0.007559 -0.012694 0.030483
5.96446 2.25229 13.18651 -0.016712 0.042879 0.014959
0.78875 0.16221 14.49340 -0.045494 -0.009987 -0.006646
7.50952 8.38650 16.31146 0.041049 0.024840 0.036184
1.43044 2.63552 15.77804 0.012763 -0.001559 0.004783
1.06021 6.01735 15.38840 -0.029671 0.012293 -0.019113
7.90599 5.05382 17.97701 0.046769 -0.039928 -0.023265
5.23822 5.57433 18.83987 0.118099 -0.066796 0.210566
3.60317 6.49073 16.53645 -0.010650 -0.053755 -0.130575
-----------------------------------------------------------------------------------
total drift: 0.032545 -0.021062 0.070940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4969427682 eV
energy without entropy= -846.6466545446 energy(sigma->0) = -846.54684669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.129
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.531 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.014
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.426 1.907
29 0.622 0.953 0.471 2.047
30 0.624 0.973 0.495 2.092
31 0.615 0.928 0.453 1.996
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.002 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.998 0.005 4.237
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.954 0.006 4.201
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 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.201
77 1.231 3.006 0.005 4.241
78 1.243 2.974 0.007 4.224
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.240 2.982 0.010 4.231
95 1.228 3.001 0.004 4.233
96 1.246 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.214
99 1.244 2.961 0.010 4.215
100 1.245 2.947 0.011 4.203
101 1.248 2.944 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.156 0.006 0.000 0.162
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.13 239.30 16.10 363.53
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1099.179
User time (sec): 892.419
System time (sec): 206.761
Elapsed time (sec): 1099.435
Maximum memory used (kb): 949792.
Average memory used (kb): N/A
Minor page faults: 346541
Major page faults: 0
Voluntary context switches: 25053