./iterations/neb0_image08_iter50_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 12:52:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.351 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.597 0.614- 94 1.62 39 1.62 51 1.63 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- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.65 47 1.65 76 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 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.608 0.496 0.721- 95 1.64 92 1.66 101 1.66 100 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.354 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 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.67
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 0.374 0.689 0.561- 14 1.61 10 1.63
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 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 0.541 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 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 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 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 0.824 0.718 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 0.882 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.581 0.665- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.616 0.673- 117 0.95 10 1.62
95 0.553 0.346 0.699- 30 1.62 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.833 0.783 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.158 0.649 0.623- 114 0.98 10 1.64
100 0.736 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.579 0.765- 116 0.96 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.518 0.767- 100 0.97
116 0.536 0.573 0.804- 101 0.96
117 0.370 0.667 0.706- 94 0.95
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
0.303668220 0.089782270 0.609532680
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341741380 0.350597510 0.536992410
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316674180 0.597462410 0.614305870
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340408440 0.841747650 0.538596590
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811025310 0.123521520 0.617365030
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832729880 0.353999190 0.536160350
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812575010 0.658081910 0.653650440
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834930320 0.856239160 0.545410750
0.963583780 0.388488030 0.650609820
0.541092940 0.222662770 0.652686440
0.607761650 0.495623380 0.720903570
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304673880 0.189361110 0.553067100
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.353933730 0.442098090 0.595160520
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192543270 0.406501600 0.514338670
0.261885800 0.073200270 0.356510000
0.150509740 0.074127370 0.637156220
0.008559350 0.147641230 0.336342060
0.896195380 0.231594910 0.658230080
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.373579400 0.688850700 0.560783530
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373272400 0.945124370 0.591562140
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181058300 0.866966350 0.519853410
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925524490 0.541413530 0.678460940
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781237400 0.200890680 0.556188990
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916580190 0.429775760 0.586066100
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700654200 0.437263250 0.514671750
0.753356380 0.100451130 0.360046030
0.666330810 0.104840520 0.652906470
0.502812360 0.188906410 0.338139770
0.393296880 0.149217030 0.663275470
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824028490 0.718471620 0.587090290
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.882253430 0.978621760 0.594342880
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687608150 0.908153080 0.519415330
0.770772090 0.624976230 0.359995680
0.666052240 0.580609310 0.664600940
0.514737690 0.684396840 0.334435130
0.401297700 0.615941150 0.673277100
0.553286630 0.345756560 0.698673030
0.542285730 0.276700220 0.585877620
0.833133170 0.783412360 0.699711010
0.120381190 0.366713050 0.672297520
0.158205000 0.649155100 0.623177480
0.736439590 0.451999980 0.763940940
0.504226500 0.579173390 0.765123250
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
0.612642030 0.230606850 0.562663220
0.081288840 0.016673240 0.618611600
0.769936210 0.859902280 0.695765030
0.146794200 0.269674630 0.673450940
0.108939460 0.617321270 0.656971230
0.809860720 0.518482960 0.767492260
0.536448900 0.572679870 0.803681540
0.370207110 0.666673040 0.705613950
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
0.30366822 0.08978227 0.60953268
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34174138 0.35059751 0.53699241
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31667418 0.59746241 0.61430587
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34040844 0.84174765 0.53859659
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81102531 0.12352152 0.61736503
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83272988 0.35399919 0.53616035
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81257501 0.65808191 0.65365044
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83493032 0.85623916 0.54541075
0.96358378 0.38848803 0.65060982
0.54109294 0.22266277 0.65268644
0.60776165 0.49562338 0.72090357
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30467388 0.18936111 0.55306710
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35393373 0.44209809 0.59516052
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19254327 0.40650160 0.51433867
0.26188580 0.07320027 0.35651000
0.15050974 0.07412737 0.63715622
0.00855935 0.14764123 0.33634206
0.89619538 0.23159491 0.65823008
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37357940 0.68885070 0.56078353
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37327240 0.94512437 0.59156214
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18105830 0.86696635 0.51985341
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92552449 0.54141353 0.67846094
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78123740 0.20089068 0.55618899
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91658019 0.42977576 0.58606610
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70065420 0.43726325 0.51467175
0.75335638 0.10045113 0.36004603
0.66633081 0.10484052 0.65290647
0.50281236 0.18890641 0.33813977
0.39329688 0.14921703 0.66327547
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82402849 0.71847162 0.58709029
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88225343 0.97862176 0.59434288
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68760815 0.90815308 0.51941533
0.77077209 0.62497623 0.35999568
0.66605224 0.58060931 0.66460094
0.51473769 0.68439684 0.33443513
0.40129770 0.61594115 0.67327710
0.55328663 0.34575656 0.69867303
0.54228573 0.27670022 0.58587762
0.83313317 0.78341236 0.69971101
0.12038119 0.36671305 0.67229752
0.15820500 0.64915510 0.62317748
0.73643959 0.45199998 0.76394094
0.50422650 0.57917339 0.76512325
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
0.61264203 0.23060685 0.56266322
0.08128884 0.01667324 0.61861160
0.76993621 0.85990228 0.69576503
0.14679420 0.26967463 0.67345094
0.10893946 0.61732127 0.65697123
0.80986072 0.51848296 0.76749226
0.53644890 0.57267987 0.80368154
0.37020711 0.66667304 0.70561395
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95904031 0.87486717 14.27993658
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33003736 3.41633433 12.58048634
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08577455 5.82186491 14.39176134
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31704877 8.20225846 12.61806856
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90289015 1.20363322 14.46343037
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11438642 3.44948139 12.56099311
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91799092 6.41256072 15.31351334
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13582822 8.34346837 12.77770852
9.38946870 3.78555168 15.24227867
5.27258276 2.16969728 15.29092906
5.92222400 4.82951281 16.88909815
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96883978 1.84519525 12.95707904
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.44884352 4.30794526 13.94323021
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87620324 3.96108167 12.04976177
2.55189904 0.71328685 8.35220220
1.46661507 0.72232081 14.92709203
0.08340505 1.43866339 7.87971415
8.73281457 2.25673491 15.42080368
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.64027722 6.71238165 13.13785709
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63728571 9.20959430 13.85892852
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76429001 8.44799754 12.17895934
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01860680 5.27570669 15.89476579
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61262722 1.95754307 13.03021768
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93145068 4.18787253 13.73016905
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82739873 4.26083303 12.05756506
7.34094564 0.97882796 8.43504318
6.49294064 1.02159958 15.29608385
4.89956454 1.84076451 7.92183033
3.83241065 1.45401849 15.53900546
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02959730 7.00101738 13.75416345
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.59695974 9.53600359 13.92407480
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70027385 8.84933422 12.16869614
7.51064989 6.08996838 8.43386359
6.49022616 5.65764291 15.57005815
5.01576877 6.66898182 7.83503921
3.91037320 6.00192767 15.77332045
5.39140197 3.36916256 16.36828817
5.28420568 2.69625549 13.72575340
8.11831621 7.63382073 16.39260563
1.17303284 3.57336931 15.75037116
1.54160015 6.32557502 14.59960258
7.17610303 4.40443245 17.89736388
4.91334437 5.64365085 17.92506266
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
5.96977999 2.24710694 13.18189387
0.79210447 0.16246939 14.49263461
7.50250481 8.37916299 16.30016048
1.43040966 2.62779589 15.77739312
1.06154096 6.01537600 15.39131175
7.89154201 5.05226388 17.98056307
5.22732975 5.58037591 18.82839394
3.60741655 6.49627544 16.53089782
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237519E+04 (-0.2386454E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -76189.32250357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04028958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00668011
eigenvalues EBANDS = -1931.35941977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.51944557 eV
energy without entropy = 4237.52612568 energy(sigma->0) = 4237.52167227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665771E+04 (-0.4566859E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -76189.32250357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04028958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01075027
eigenvalues EBANDS = -6597.14817808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.25188236 eV
energy without entropy = -428.26263263 energy(sigma->0) = -428.25546579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146924E+03 (-0.5125084E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -76189.32250357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04028958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16690015
eigenvalues EBANDS = -7111.99677593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.94433034 eV
energy without entropy = -943.11123049 energy(sigma->0) = -942.99996372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1226741E+02 (-0.1222198E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -76189.32250357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04028958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17133310
eigenvalues EBANDS = -7124.26861976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21174122 eV
energy without entropy = -955.38307431 energy(sigma->0) = -955.26885225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3974241E+00 (-0.3968863E+00)
number of electron 560.0000541 magnetization
augmentation part 51.8977467 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81214E+01
rms(prec ) = 0.84398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -76189.32250357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04028958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17105825
eigenvalues EBANDS = -7124.66576897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60916527 eV
energy without entropy = -955.78022352 energy(sigma->0) = -955.66618469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1080421E+03 (-0.4716199E+02)
number of electron 560.0000452 magnetization
augmentation part 42.2586640 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -77515.37096540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92160039
PAW double counting = 45900.18494643 -45503.56954555
entropy T*S EENTRO = 0.06638804
eigenvalues EBANDS = -5750.62449324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56705530 eV
energy without entropy = -847.63344334 energy(sigma->0) = -847.58918464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6202592E+00 (-0.1481065E+01)
number of electron 560.0000451 magnetization
augmentation part 41.5733017 magnetization
Broyden mixing:
rms(total) = 0.14812E+01 rms(broyden)= 0.14810E+01
rms(prec ) = 0.15111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2865 1.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -77732.98970554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08990741
PAW double counting = 65502.34550033 -65105.41838565
entropy T*S EENTRO = 0.10128811
eigenvalues EBANDS = -5543.90041483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94679615 eV
energy without entropy = -847.04808425 energy(sigma->0) = -846.98055885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3015093E+00 (-0.2125344E+00)
number of electron 560.0000456 magnetization
augmentation part 41.7920083 magnetization
Broyden mixing:
rms(total) = 0.60645E+00 rms(broyden)= 0.60637E+00
rms(prec ) = 0.62578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
1.0713 1.0713 2.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -77845.47755933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16520635
PAW double counting = 75931.90877466 -75535.00730390
entropy T*S EENTRO = 0.02111277
eigenvalues EBANDS = -5435.08053140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64528683 eV
energy without entropy = -846.66639961 energy(sigma->0) = -846.65232442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.9914777E-01 (-0.7810948E-01)
number of electron 560.0000453 magnetization
augmentation part 41.7172257 magnetization
Broyden mixing:
rms(total) = 0.15098E+00 rms(broyden)= 0.15074E+00
rms(prec ) = 0.16572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.4781 1.1284 1.1284 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -77962.36486241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17567118
PAW double counting = 82637.61179868 -82241.25839999
entropy T*S EENTRO = 0.04404569
eigenvalues EBANDS = -5322.57940625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54613907 eV
energy without entropy = -846.59018475 energy(sigma->0) = -846.56082096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.4293519E-01 (-0.1597733E-01)
number of electron 560.0000455 magnetization
augmentation part 41.6835625 magnetization
Broyden mixing:
rms(total) = 0.10920E+00 rms(broyden)= 0.10886E+00
rms(prec ) = 0.12763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
2.5023 1.3318 1.0451 0.8354 0.6401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -77993.11897639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28783933
PAW double counting = 83227.11581079 -82830.79319436
entropy T*S EENTRO = 0.10127788
eigenvalues EBANDS = -5292.92097516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50320388 eV
energy without entropy = -846.60448176 energy(sigma->0) = -846.53696317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.1907400E-01 (-0.4980040E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6807548 magnetization
Broyden mixing:
rms(total) = 0.99256E-01 rms(broyden)= 0.98794E-01
rms(prec ) = 0.11163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
2.5408 1.4142 1.0527 0.9773 0.9773 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78006.92201230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48688842
PAW double counting = 83036.76537007 -82640.39031242
entropy T*S EENTRO = 0.13075893
eigenvalues EBANDS = -5279.37983659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48412987 eV
energy without entropy = -846.61488880 energy(sigma->0) = -846.52771618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1257344E-01 (-0.9394331E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6847668 magnetization
Broyden mixing:
rms(total) = 0.71342E-01 rms(broyden)= 0.70893E-01
rms(prec ) = 0.84211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.5612 1.3417 1.0823 1.0380 1.0380 0.6053 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78016.90631153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62690526
PAW double counting = 82870.35401748 -82473.92454245
entropy T*S EENTRO = 0.13123781
eigenvalues EBANDS = -5269.57787702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47155643 eV
energy without entropy = -846.60279424 energy(sigma->0) = -846.51530237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.1137579E-02 (-0.5456444E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6835382 magnetization
Broyden mixing:
rms(total) = 0.55035E-01 rms(broyden)= 0.54623E-01
rms(prec ) = 0.74256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
2.5469 1.9852 0.9957 0.9957 0.9612 0.8731 0.3700 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78024.93476763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69586419
PAW double counting = 82846.71518861 -82450.27463066
entropy T*S EENTRO = 0.13450481
eigenvalues EBANDS = -5261.63159220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47041885 eV
energy without entropy = -846.60492366 energy(sigma->0) = -846.51525379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.4620200E-02 (-0.7565657E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6844134 magnetization
Broyden mixing:
rms(total) = 0.62646E-01 rms(broyden)= 0.62018E-01
rms(prec ) = 0.80251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
2.5531 2.0066 1.1298 1.1298 0.9841 0.9841 0.6976 0.3183 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78036.73171885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79567845
PAW double counting = 82597.57290220 -82201.08152729
entropy T*S EENTRO = 0.14028090
eigenvalues EBANDS = -5249.98642807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46579865 eV
energy without entropy = -846.60607955 energy(sigma->0) = -846.51255895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5833350E-02 (-0.1396077E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6796268 magnetization
Broyden mixing:
rms(total) = 0.20795E-01 rms(broyden)= 0.20493E-01
rms(prec ) = 0.29427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.5738 2.4044 1.1795 1.1795 1.0386 1.0386 0.7980 0.5128 0.3304 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78046.94288953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86269395
PAW double counting = 82530.26644052 -82133.75768279
entropy T*S EENTRO = 0.14164350
eigenvalues EBANDS = -5239.85518498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45996530 eV
energy without entropy = -846.60160880 energy(sigma->0) = -846.50717980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3030161E-03 (-0.6085713E-03)
number of electron 560.0000453 magnetization
augmentation part 41.6808745 magnetization
Broyden mixing:
rms(total) = 0.15061E-01 rms(broyden)= 0.15001E-01
rms(prec ) = 0.22854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
2.6342 2.5433 1.1819 1.1819 1.0796 1.0796 0.8103 0.8103 0.4469 0.3315
0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78057.47744738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91314885
PAW double counting = 82437.91203004 -82041.37334709
entropy T*S EENTRO = 0.14319501
eigenvalues EBANDS = -5229.40286177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46026832 eV
energy without entropy = -846.60346333 energy(sigma->0) = -846.50799999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1265054E-02 (-0.2397363E-03)
number of electron 560.0000453 magnetization
augmentation part 41.6824496 magnetization
Broyden mixing:
rms(total) = 0.16494E-01 rms(broyden)= 0.16474E-01
rms(prec ) = 0.23622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.8694 2.5670 1.3107 1.3107 1.1407 1.1407 0.8724 0.8724 0.7053 0.4407
0.3320 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78065.50227663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93516820
PAW double counting = 82416.63424410 -82020.08129133
entropy T*S EENTRO = 0.14475061
eigenvalues EBANDS = -5221.41714234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46153337 eV
energy without entropy = -846.60628398 energy(sigma->0) = -846.50978357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2512058E-02 (-0.1572106E-03)
number of electron 560.0000453 magnetization
augmentation part 41.6821889 magnetization
Broyden mixing:
rms(total) = 0.95718E-02 rms(broyden)= 0.95326E-02
rms(prec ) = 0.13372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
3.2360 2.5697 1.9716 1.0693 1.0693 1.1035 1.1035 1.0616 0.7657 0.6233
0.4307 0.3316 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78075.19535615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96735633
PAW double counting = 82424.09764569 -82027.53719557
entropy T*S EENTRO = 0.14588742
eigenvalues EBANDS = -5211.76739718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46404543 eV
energy without entropy = -846.60993285 energy(sigma->0) = -846.51267457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3384925E-02 (-0.1087875E-03)
number of electron 560.0000453 magnetization
augmentation part 41.6809364 magnetization
Broyden mixing:
rms(total) = 0.84543E-02 rms(broyden)= 0.83480E-02
rms(prec ) = 0.11353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
3.6254 2.5903 2.3385 1.2328 1.2328 1.0168 1.0168 0.9728 0.8627 0.8627
0.5743 0.4328 0.3320 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78082.85848739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99421069
PAW double counting = 82452.52138691 -82055.96118903
entropy T*S EENTRO = 0.14649343
eigenvalues EBANDS = -5204.13485899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46743035 eV
energy without entropy = -846.61392378 energy(sigma->0) = -846.51626150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2571439E-02 (-0.9831210E-04)
number of electron 560.0000453 magnetization
augmentation part 41.6804913 magnetization
Broyden mixing:
rms(total) = 0.93281E-02 rms(broyden)= 0.93134E-02
rms(prec ) = 0.11289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
4.1790 2.5953 2.1085 1.3120 1.3120 1.0635 1.0635 1.0755 0.8448 0.8448
0.5361 0.5361 0.4365 0.3318 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78087.46416472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00553247
PAW double counting = 82472.26064894 -82075.70313746
entropy T*S EENTRO = 0.14718877
eigenvalues EBANDS = -5199.54108380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47000179 eV
energy without entropy = -846.61719056 energy(sigma->0) = -846.51906471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.1054780E-02 (-0.4337190E-04)
number of electron 560.0000453 magnetization
augmentation part 41.6800582 magnetization
Broyden mixing:
rms(total) = 0.41101E-02 rms(broyden)= 0.40329E-02
rms(prec ) = 0.50565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
4.6806 2.6210 2.1995 1.3125 1.3125 1.1010 1.0332 1.0332 0.8633 0.8633
0.5493 0.5493 0.5244 0.4303 0.3318 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78089.47403835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01195359
PAW double counting = 82469.26152714 -82072.70411451
entropy T*S EENTRO = 0.14752459
eigenvalues EBANDS = -5197.53892307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47105657 eV
energy without entropy = -846.61858116 energy(sigma->0) = -846.52023143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7436649E-03 (-0.1640296E-04)
number of electron 560.0000453 magnetization
augmentation part 41.6800789 magnetization
Broyden mixing:
rms(total) = 0.33379E-02 rms(broyden)= 0.33306E-02
rms(prec ) = 0.42204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
5.1844 2.6304 2.4950 1.3532 1.3532 1.1121 1.1121 1.1647 0.9202 0.9202
0.7422 0.7422 0.5735 0.2421 0.3318 0.4369 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78090.51701111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01073194
PAW double counting = 82475.48219524 -82078.92555198
entropy T*S EENTRO = 0.14729749
eigenvalues EBANDS = -5196.49447585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47180024 eV
energy without entropy = -846.61909773 energy(sigma->0) = -846.52089940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.8395075E-03 (-0.1507652E-04)
number of electron 560.0000453 magnetization
augmentation part 41.6808302 magnetization
Broyden mixing:
rms(total) = 0.22286E-02 rms(broyden)= 0.22127E-02
rms(prec ) = 0.26497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
6.2578 2.6851 2.6851 1.7419 1.1741 1.1741 1.1896 1.0947 1.0947 0.8579
0.8579 0.7441 0.7441 0.5748 0.2421 0.3319 0.4266 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78091.43460995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00511497
PAW double counting = 82486.84725862 -82090.29210221
entropy T*S EENTRO = 0.14718664
eigenvalues EBANDS = -5195.57050185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47263974 eV
energy without entropy = -846.61982639 energy(sigma->0) = -846.52170196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.5031175E-03 (-0.7061485E-05)
number of electron 560.0000453 magnetization
augmentation part 41.6806021 magnetization
Broyden mixing:
rms(total) = 0.19552E-02 rms(broyden)= 0.19412E-02
rms(prec ) = 0.22632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
6.5922 2.8075 2.3526 2.3526 1.2207 1.2207 1.0646 1.0646 0.9920 0.9920
0.7589 0.7589 0.7220 0.7220 0.2421 0.3319 0.5153 0.4742 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78092.13512696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00791704
PAW double counting = 82488.41028737 -82091.85739286
entropy T*S EENTRO = 0.14697830
eigenvalues EBANDS = -5194.87081977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47314286 eV
energy without entropy = -846.62012116 energy(sigma->0) = -846.52213563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1164477E-03 (-0.3253504E-05)
number of electron 560.0000453 magnetization
augmentation part 41.6804926 magnetization
Broyden mixing:
rms(total) = 0.14927E-02 rms(broyden)= 0.14811E-02
rms(prec ) = 0.18580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
6.8474 2.9193 2.5193 1.6519 1.6519 1.0918 1.0918 1.1344 1.1344 0.9374
0.9374 0.8130 0.8130 0.6606 0.6606 0.2421 0.3319 0.4880 0.4528 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78092.31908045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00820513
PAW double counting = 82485.36942779 -82088.81655416
entropy T*S EENTRO = 0.14714442
eigenvalues EBANDS = -5194.68741607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47325931 eV
energy without entropy = -846.62040373 energy(sigma->0) = -846.52230745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1019822E-03 (-0.9474839E-06)
number of electron 560.0000453 magnetization
augmentation part 41.6804607 magnetization
Broyden mixing:
rms(total) = 0.74503E-03 rms(broyden)= 0.73547E-03
rms(prec ) = 0.92339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
7.2447 3.1416 2.4600 2.4600 1.7357 1.1907 1.1907 1.0972 1.0972 0.9970
0.9970 0.7583 0.7583 0.8327 0.8327 0.6150 0.2421 0.3319 0.4592 0.4592
0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78092.38354066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00823920
PAW double counting = 82485.93005718 -82089.37742389
entropy T*S EENTRO = 0.14703200
eigenvalues EBANDS = -5194.62273915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47336129 eV
energy without entropy = -846.62039329 energy(sigma->0) = -846.52237196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1492369E-03 (-0.1241319E-05)
number of electron 560.0000453 magnetization
augmentation part 41.6803494 magnetization
Broyden mixing:
rms(total) = 0.48413E-03 rms(broyden)= 0.48213E-03
rms(prec ) = 0.59804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
7.5802 3.3780 2.5534 2.5534 1.3122 1.3122 1.1577 1.1577 1.0124 1.0124
1.0097 1.0097 0.7669 0.7669 0.8143 0.8143 0.6307 0.2421 0.3319 0.4614
0.4614 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78092.54268823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00917552
PAW double counting = 82483.48422240 -82086.93157972
entropy T*S EENTRO = 0.14699287
eigenvalues EBANDS = -5194.46464739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47351053 eV
energy without entropy = -846.62050340 energy(sigma->0) = -846.52250815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2544637E-04 (-0.4722953E-06)
number of electron 560.0000453 magnetization
augmentation part 41.6803490 magnetization
Broyden mixing:
rms(total) = 0.31585E-03 rms(broyden)= 0.31450E-03
rms(prec ) = 0.35763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
7.6081 3.4017 2.5993 2.5993 1.2611 1.2611 1.3299 1.3299 1.1796 1.1796
0.9683 0.9683 0.7574 0.7574 0.8393 0.6994 0.6994 0.2421 0.5805 0.3319
0.4602 0.4602 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78092.56489477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00883947
PAW double counting = 82483.33088076 -82086.77810290
entropy T*S EENTRO = 0.14698087
eigenvalues EBANDS = -5194.44225344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47353597 eV
energy without entropy = -846.62051685 energy(sigma->0) = -846.52252960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1222114E-04 (-0.1734583E-06)
number of electron 560.0000453 magnetization
augmentation part 41.6803841 magnetization
Broyden mixing:
rms(total) = 0.20163E-03 rms(broyden)= 0.20146E-03
rms(prec ) = 0.23571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
7.8963 4.1912 2.5783 2.5783 2.0530 1.2082 1.2082 1.2356 1.2356 1.0405
1.0405 1.0522 0.7496 0.7496 0.8089 0.8089 0.8223 0.8223 0.6242 0.2421
0.3319 0.4612 0.4612 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78092.54621932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00834713
PAW double counting = 82483.15253606 -82086.59955569
entropy T*S EENTRO = 0.14695054
eigenvalues EBANDS = -5194.46062095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47354820 eV
energy without entropy = -846.62049874 energy(sigma->0) = -846.52253171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1606708E-04 (-0.1344608E-06)
number of electron 560.0000453 magnetization
augmentation part 41.6804068 magnetization
Broyden mixing:
rms(total) = 0.13666E-03 rms(broyden)= 0.13644E-03
rms(prec ) = 0.15203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
7.9922 4.2718 2.7644 2.4200 2.3210 1.2215 1.2215 1.2194 1.2194 1.1010
1.1010 1.1029 0.7499 0.7499 0.8549 0.8549 0.8222 0.8026 0.8026 0.6213
0.2421 0.3319 0.4611 0.4611 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78092.54224135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00824634
PAW double counting = 82483.22385005 -82086.67068285
entropy T*S EENTRO = 0.14691140
eigenvalues EBANDS = -5194.46466187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47356426 eV
energy without entropy = -846.62047566 energy(sigma->0) = -846.52253473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2038854E-05 (-0.4969712E-07)
number of electron 560.0000453 magnetization
augmentation part 41.6804068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.10784304
-Hartree energ DENC = -78092.54782260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00856919
PAW double counting = 82483.16114024 -82086.60795134
entropy T*S EENTRO = 0.14690457
eigenvalues EBANDS = -5194.45942039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47356630 eV
energy without entropy = -846.62047087 energy(sigma->0) = -846.52253449
--------------------------------------------------------------------------------------------------------
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 -90.1041 2 -90.1195 3 -90.1231 4 -89.9172 5 -89.9641
6 -90.1080 7 -90.2640 8 -90.0442 9 -90.0704 10 -89.6396
11 -89.9168 12 -90.2261 13 -90.1056 14 -90.0460 15 -90.2357
16 -90.0772 17 -90.9783 18 -89.9208 19 -90.2085 20 -90.0734
21 -90.2618 22 -90.0254 23 -89.9982 24 -90.5173 25 -89.9218
26 -90.3567 27 -90.0844 28 -91.1013 29 -90.6046 30 -90.4499
31 -90.2020 32 -75.4702 33 -76.1026 34 -75.9920 35 -76.0141
36 -76.4640 37 -75.9528 38 -75.9849 39 -75.6176 40 -75.9863
41 -76.1533 42 -76.0071 43 -75.7307 44 -75.9817 45 -76.2327
46 -75.9537 47 -76.5045 48 -75.4522 49 -75.9334 50 -75.9454
51 -75.8578 52 -76.4510 53 -76.0575 54 -76.0037 55 -76.1167
56 -75.9933 57 -76.1350 58 -76.0031 59 -76.1601 60 -75.9413
61 -75.9059 62 -76.3221 63 -75.4586 64 -76.2844 65 -75.9502
66 -76.7126 67 -76.4958 68 -76.2205 69 -75.9465 70 -76.3951
71 -76.0042 72 -76.1994 73 -75.9980 74 -76.3534 75 -76.0254
76 -76.5188 77 -76.0763 78 -76.1879 79 -75.4560 80 -75.8976
81 -75.9286 82 -76.3616 83 -76.5011 84 -76.0070 85 -75.9785
86 -76.7351 87 -76.0135 88 -76.3325 89 -76.0100 90 -76.2655
91 -75.9538 92 -75.9411 93 -75.9718 94 -75.8665 95 -76.2225
96 -76.2700 97 -76.1507 98 -76.1425 99 -75.7128 100 -75.7236
101 -76.0579 102 -38.9497 103 -40.6939 104 -38.9628 105 -40.6737
106 -38.9316 107 -40.7194 108 -38.9495 109 -40.7267 110 -40.2448
111 -40.2116 112 -40.4417 113 -40.0149 114 -39.8361 115 -40.0788
116 -40.4692 117 -40.2558
E-fermi : -2.3018 XC(G=0): -6.1294 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2088 2.00000
2 -21.6909 2.00000
3 -21.6320 2.00000
4 -21.5270 2.00000
5 -21.4942 2.00000
6 -21.3872 2.00000
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191 -4.5000 2.00000
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194 -4.4129 2.00000
195 -4.3980 2.00000
196 -4.3892 2.00000
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199 -4.3242 2.00000
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206 -4.1311 2.00000
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214 -3.9165 2.00000
215 -3.8881 2.00000
216 -3.8698 2.00000
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219 -3.7913 2.00000
220 -3.7751 2.00000
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224 -3.6829 2.00000
225 -3.6595 2.00000
226 -3.6316 2.00000
227 -3.6199 2.00000
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232 -3.5544 2.00000
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234 -3.4936 2.00000
235 -3.4776 2.00000
236 -3.4337 2.00000
237 -3.4180 2.00000
238 -3.4085 2.00000
239 -3.3892 2.00000
240 -3.3677 2.00000
241 -3.3603 2.00000
242 -3.3232 2.00000
243 -3.2951 2.00000
244 -3.2820 2.00000
245 -3.2471 2.00000
246 -3.2076 2.00000
247 -3.1813 2.00000
248 -3.1684 2.00000
249 -3.1599 2.00000
250 -3.1486 2.00000
251 -3.1254 2.00000
252 -3.1096 2.00000
253 -3.0794 2.00000
254 -3.0596 2.00000
255 -3.0352 2.00000
256 -3.0074 2.00001
257 -2.9940 2.00001
258 -2.9603 2.00003
259 -2.9590 2.00003
260 -2.9462 2.00005
261 -2.9388 2.00006
262 -2.8988 2.00020
263 -2.8829 2.00031
264 -2.8590 2.00059
265 -2.8540 2.00067
266 -2.7933 2.00280
267 -2.7519 2.00657
268 -2.7347 2.00907
269 -2.6957 2.01763
270 -2.6653 2.02754
271 -2.6616 2.02894
272 -2.5967 2.05756
273 -2.5463 2.07091
274 -2.5352 2.06980
275 -2.5005 2.04883
276 -2.4808 2.02103
277 -2.4549 1.96135
278 -2.4388 1.90886
279 -2.4030 1.74627
280 -2.3924 1.68591
281 2.6901 -0.00000
282 3.1168 0.00000
283 3.6630 0.00000
284 4.0644 0.00000
285 4.3746 0.00000
286 4.3965 0.00000
287 4.5111 0.00000
288 4.5944 0.00000
289 4.6741 0.00000
290 4.8469 0.00000
291 4.9663 0.00000
292 5.0759 0.00000
293 5.1101 0.00000
294 5.2908 0.00000
295 5.2998 0.00000
296 5.3787 0.00000
297 5.3984 0.00000
298 5.4415 0.00000
299 5.5419 0.00000
300 5.5580 0.00000
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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 57507.67543 57533.52680-68956.28310 11.05290 296.33315 -177.69536
Hartree 67625.03415 67293.74562-56826.23175 30.28286 288.67740 -64.72725
E(xc) -2611.34555 -2609.43719 -2611.03079 0.83399 -0.12849 -0.41669
Local ************************117894.65975 -17.13742 -587.39343 200.59106
n-local -803.28378 -795.50627 -778.62023 -8.96431 -0.83876 -3.42345
augment 337.23865 331.13104 328.67313 -0.40161 0.30754 2.96506
Kinetic 10562.99439 10465.00999 10425.11681 -8.29042 3.65909 44.77720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1627123 -25.4100360 -40.1189875 7.3759918 0.6165023 2.0705722
in kB -10.9208167 -18.3013659 -28.8953652 5.3124964 0.4440306 1.4913123
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.918E+02 -.812E+02 0.505E+02 0.476E-12 0.625E-12 -.196E-11 0.919E+02 0.812E+02 -.504E+02 0.429E-03 -.223E-02 0.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.042697 0.035620 0.021730
3.58959 1.21708 7.20073 -0.066864 -0.051036 0.021758
2.95904 0.87487 14.27994 -0.120280 0.028369 -0.013444
0.92656 3.88259 3.51145 -0.027402 -0.001899 0.083413
0.85831 3.73111 10.84176 -0.190346 0.313062 -0.636662
3.37277 3.62283 5.36114 0.017340 0.009838 0.068325
3.33004 3.41633 12.58049 -0.078442 -0.006972 0.154766
1.20356 6.15965 8.95365 -0.048489 -0.136283 0.103643
3.64701 6.09212 7.18926 0.024666 0.014381 0.110913
3.08577 5.82186 14.39176 -0.154319 -0.034564 -0.168085
1.05408 8.74028 3.43899 0.013411 0.001367 0.093160
0.80825 8.54511 10.86511 0.225156 -0.078915 -0.068086
3.45220 8.50379 5.35799 -0.002873 -0.043386 0.088177
3.31705 8.20226 12.61807 -0.152747 -0.024848 0.129784
6.03615 1.69686 9.06506 0.069853 -0.091261 -0.233479
8.42030 0.97298 7.22532 0.076218 -0.000016 -0.007308
7.90289 1.20363 14.46343 0.006552 -0.009526 -0.041114
5.76205 3.60490 3.48479 0.012474 0.021892 0.079337
5.79472 4.14746 10.80471 -0.173688 0.884683 -0.305936
8.20043 3.39586 5.38124 0.034404 0.000313 0.097236
8.11439 3.44948 12.56099 -0.034421 -0.046304 -0.015998
6.10805 6.62384 9.02796 -0.045984 -0.071523 0.099556
8.48264 5.90085 7.15209 -0.001534 0.031764 0.086096
7.91799 6.41256 15.31351 0.005493 -0.058356 -0.027077
5.83325 8.48218 3.46283 0.000696 0.015325 0.086521
5.69748 9.02149 10.85720 0.366735 -0.655182 0.492063
8.29882 8.29484 5.30974 0.011308 -0.015694 0.126155
8.13583 8.34347 12.77771 -0.017275 -0.073879 0.021080
9.38947 3.78555 15.24228 0.035335 0.041865 0.078401
5.27258 2.16970 15.29093 -0.013852 0.133348 0.193285
5.92222 4.82951 16.88910 0.242266 -0.127081 -0.132079
0.64439 0.17696 2.42622 -0.010705 -0.009161 -0.032921
0.74100 0.30869 10.27768 -0.115898 0.013503 -0.082762
2.88448 2.37469 6.29324 -0.004256 0.040059 -0.019044
2.96884 1.84520 12.95708 -0.000657 0.000073 -0.060887
1.45151 2.64674 2.52576 0.006259 0.007196 -0.041997
1.46876 2.72366 9.72716 -0.024169 -0.087294 -0.035251
4.02164 4.79926 6.28100 0.010270 -0.109052 -0.058798
3.44884 4.30795 13.94323 -0.030014 0.008178 -0.014761
4.47974 3.03892 4.31776 0.054730 -0.021984 -0.049514
4.31661 3.68215 11.26569 -0.459520 -0.648805 1.235391
2.11706 4.27240 4.55941 -0.070357 0.018307 -0.053181
1.87620 3.96108 12.04976 0.020695 -0.016712 -0.001698
2.55190 0.71329 8.35220 0.041115 0.000415 -0.025890
1.46662 0.72232 14.92709 0.006610 -0.030951 -0.048414
0.08341 1.43866 7.87971 -0.020806 0.025939 -0.035890
8.73281 2.25673 15.42080 0.017276 0.029738 0.000355
0.44175 5.09899 2.57529 0.004960 -0.002511 -0.019213
0.63773 5.16482 10.10864 -0.232769 0.110481 -0.333585
2.95125 7.26048 6.28911 -0.022780 0.083393 -0.067721
3.64028 6.71238 13.13786 -0.069787 0.043657 -0.083022
1.56248 7.45987 2.50371 0.002284 -0.013013 -0.034364
1.35048 7.61258 9.66019 -0.032269 0.088517 0.048513
4.05657 9.69745 6.29069 0.017775 -0.061054 -0.041092
3.63729 9.20959 13.85893 0.008675 -0.102954 -0.060433
4.59099 7.91576 4.35308 0.060617 0.007952 -0.042720
4.23281 8.50859 11.33557 0.429848 0.260574 -0.558861
2.22236 9.13945 4.50719 -0.067662 0.020648 -0.055052
1.76429 8.44800 12.17896 0.098575 0.044957 0.049134
2.64685 5.65476 8.40204 0.027008 0.020575 -0.054942
0.22681 6.28753 7.66557 0.005012 0.043475 -0.053110
9.01861 5.27571 15.89477 0.055263 0.094981 -0.047528
5.38392 9.65427 2.45359 0.028222 -0.019328 -0.028765
5.55520 0.81078 10.34841 0.076328 -0.047770 0.250210
7.91224 1.92803 6.01403 -0.024859 0.062659 -0.026828
7.61263 1.95754 13.03022 -0.003455 0.019462 0.030288
6.28554 2.33641 2.54176 -0.007134 -0.006184 -0.033728
6.36658 3.19261 9.61539 0.055870 -0.045542 0.204227
8.51294 4.36385 6.64820 -0.008287 -0.108674 -0.088849
8.93145 4.18787 13.73017 -0.000325 0.034005 0.021228
9.44878 3.23774 4.36018 0.093713 -0.017299 -0.077682
9.16950 3.21020 11.41731 1.140616 -0.305905 -1.796168
6.92645 3.97821 4.56292 -0.072359 0.021339 -0.051345
6.82740 4.26083 12.05757 0.009594 0.007082 0.005498
7.34095 0.97883 8.43504 -0.107059 0.033423 0.072483
6.49294 1.02160 15.29608 -0.036011 -0.051185 0.003185
4.89956 1.84076 7.92183 0.041581 0.016680 0.057962
3.83241 1.45402 15.53901 0.034545 0.073198 0.003976
5.34721 4.79373 2.48188 0.013620 0.008661 -0.047203
5.67529 5.67096 10.26805 -0.192107 0.021473 -0.310948
7.99725 6.80777 5.89551 -0.020314 0.074617 -0.068139
8.02960 7.00102 13.75416 -0.013286 0.056115 0.026754
6.32564 7.19929 2.52386 0.009056 0.001315 -0.031018
6.26555 8.12359 9.63228 -0.021221 0.118334 -0.053994
8.61515 9.23336 6.60173 0.004599 -0.072751 -0.060479
8.59696 9.53600 13.92407 -0.046914 0.053430 0.024284
9.54610 8.16156 4.28925 0.094579 -0.005559 -0.074117
9.07397 8.10290 11.39116 -0.970096 0.245723 2.000566
7.02883 8.89158 4.49465 -0.086810 0.052612 -0.076913
6.70027 8.84933 12.16870 0.053610 0.000218 0.048600
7.51065 6.08997 8.43386 -0.008629 -0.014282 -0.022559
6.49023 5.65764 15.57006 -0.007327 0.027457 0.052749
5.01577 6.66898 7.83504 -0.030523 0.016073 -0.077610
3.91037 6.00193 15.77332 0.298883 -0.348502 -0.514389
5.39140 3.36916 16.36829 0.026870 -0.144134 -0.050086
5.28421 2.69626 13.72575 -0.061397 0.032673 0.039280
8.11832 7.63382 16.39261 0.090590 0.003072 0.024157
1.17303 3.57337 15.75037 -0.003045 0.033689 -0.015394
1.54160 6.32558 14.59960 -0.015823 -0.015100 -0.055916
7.17610 4.40443 17.89736 -0.006688 -0.089668 -0.025680
4.91334 5.64365 17.92506 -0.212815 0.001974 -0.568848
0.95210 1.12076 2.52247 -0.001352 -0.004138 0.004922
1.89314 2.93082 1.70904 0.006417 -0.012036 0.018525
0.88183 5.99330 2.57623 -0.001092 -0.008159 0.010398
1.99364 7.70856 1.66965 0.000735 -0.009644 0.034011
5.71907 0.84666 2.54068 0.000748 -0.013584 -0.012831
6.66177 2.60193 1.68657 0.001208 -0.006204 0.023358
5.72170 5.71592 2.54705 0.005140 -0.006904 0.007658
6.71525 7.45201 1.67072 0.007281 -0.012556 0.030311
5.96978 2.24711 13.18189 0.018907 0.013160 -0.011438
0.79210 0.16247 14.49263 0.006757 0.021956 0.020119
7.50250 8.37916 16.30016 -0.000432 0.084552 0.047395
1.43041 2.62780 15.77739 0.002473 0.019780 -0.000859
1.06154 6.01538 15.39131 -0.007704 0.010967 -0.025260
7.89154 5.05226 17.98056 0.171602 0.042078 -0.001063
5.22733 5.58038 18.82839 0.268532 -0.089638 0.671739
3.60742 6.49628 16.53090 -0.271032 0.382739 0.567352
-----------------------------------------------------------------------------------
total drift: 0.054255 -0.029084 0.085889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4735663017 eV
energy without entropy= -846.6204708726 energy(sigma->0) = -846.52253449
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volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.154
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 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 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 0.932 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.424 1.905
29 0.623 0.955 0.473 2.050
30 0.623 0.967 0.488 2.078
31 0.616 0.936 0.461 2.013
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 2.999 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.237 2.962 0.006 4.204
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 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
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 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
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 2.960 0.004 4.193
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 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
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 4.216
93 1.230 3.008 0.005 4.243
94 1.239 2.998 0.010 4.247
95 1.227 2.998 0.004 4.230
96 1.247 2.978 0.011 4.235
97 1.244 2.954 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.244 2.960 0.010 4.214
100 1.245 2.952 0.011 4.207
101 1.248 2.955 0.012 4.214
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
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 0.154 0.006 0.000 0.161
116 0.159 0.006 0.000 0.165
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.32 16.10 363.56
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1100.348
User time (sec): 887.591
System time (sec): 212.757
Elapsed time (sec): 1101.135
Maximum memory used (kb): 953600.
Average memory used (kb): N/A
Minor page faults: 342158
Major page faults: 0
Voluntary context switches: 25450