./neb0_image08_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 22:38:29
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 0.609- 55 1.63 45 1.63 35 1.64 78 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 0.349 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 0.315 0.597 0.613- 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 0.810 0.124 0.618- 66 1.64 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 1.58 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 0.660 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 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.610 0.495 0.721- 95 1.64 92 1.65 101 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 0.304 0.188 0.552- 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 0.352 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 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.370 0.688 0.559- 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 1.63 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 0.870 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 0.928 0.544 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 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.105 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.151 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 0.720 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 0.880 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 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.687 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.665- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.615 0.672- 117 0.96 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.99 30 1.66
97 0.836 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.64
100 0.739 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.576 0.765- 116 0.97 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 0.611 0.232 0.563- 96 0.99
111 0.080 0.017 0.619- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.813 0.519 0.767- 100 0.97
116 0.538 0.571 0.804- 101 0.97
117 0.369 0.664 0.705- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302597690 0.089741630 0.609289980
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341316600 0.349410650 0.536846660
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314819280 0.597312080 0.613486940
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339652800 0.842311970 0.538513700
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810323640 0.124263250 0.617716430
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832755120 0.354219430 0.536251970
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813320410 0.659770810 0.654109130
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834849150 0.856744120 0.545493100
0.963624660 0.389610930 0.650773630
0.540064400 0.223527570 0.653176640
0.610088120 0.495335440 0.721134070
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303915890 0.187904590 0.552399060
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351872760 0.441503310 0.594868140
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192520090 0.405976650 0.514218350
0.261885800 0.073200270 0.356510000
0.149931190 0.073642870 0.636976960
0.008559350 0.147641230 0.336342060
0.896299030 0.232419210 0.658300890
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.369638580 0.687943750 0.559388150
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373176670 0.944556070 0.591688100
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180697270 0.869557260 0.520025400
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927611630 0.543550160 0.678285020
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780164030 0.201644410 0.556585740
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916135290 0.430337270 0.586261600
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700837850 0.437559390 0.514620840
0.753356380 0.100451130 0.360046030
0.665376070 0.105050460 0.653217170
0.502812360 0.188906410 0.338139770
0.391277320 0.151371420 0.663060090
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823259320 0.719520170 0.587384240
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880248210 0.978991400 0.594747240
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687442280 0.908250040 0.519369630
0.770772090 0.624976230 0.359995680
0.666991060 0.582058770 0.665259050
0.514737690 0.684396840 0.334435130
0.401450720 0.615489130 0.671966820
0.555413530 0.344870020 0.699318680
0.540735940 0.278036880 0.586233160
0.836027690 0.785449780 0.699927290
0.120532330 0.368446120 0.672272750
0.156466840 0.648982600 0.622469770
0.739193040 0.452665180 0.763599590
0.504417300 0.575642620 0.765248950
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
0.611492180 0.232069920 0.563077830
0.080248930 0.016596290 0.618696710
0.771991740 0.861645310 0.696932930
0.147033460 0.271544160 0.673557950
0.108330080 0.617878150 0.656690390
0.812710440 0.519165100 0.766998030
0.538402490 0.571418620 0.804116080
0.369463560 0.663823270 0.705279750
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
0.30259769 0.08974163 0.60928998
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34131660 0.34941065 0.53684666
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31481928 0.59731208 0.61348694
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33965280 0.84231197 0.53851370
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81032364 0.12426325 0.61771643
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83275512 0.35421943 0.53625197
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81332041 0.65977081 0.65410913
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83484915 0.85674412 0.54549310
0.96362466 0.38961093 0.65077363
0.54006440 0.22352757 0.65317664
0.61008812 0.49533544 0.72113407
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30391589 0.18790459 0.55239906
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35187276 0.44150331 0.59486814
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19252009 0.40597665 0.51421835
0.26188580 0.07320027 0.35651000
0.14993119 0.07364287 0.63697696
0.00855935 0.14764123 0.33634206
0.89629903 0.23241921 0.65830089
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36963858 0.68794375 0.55938815
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37317667 0.94455607 0.59168810
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18069727 0.86955726 0.52002540
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92761163 0.54355016 0.67828502
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78016403 0.20164441 0.55658574
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91613529 0.43033727 0.58626160
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70083785 0.43755939 0.51462084
0.75335638 0.10045113 0.36004603
0.66537607 0.10505046 0.65321717
0.50281236 0.18890641 0.33813977
0.39127732 0.15137142 0.66306009
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82325932 0.71952017 0.58738424
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88024821 0.97899140 0.59474724
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68744228 0.90825004 0.51936963
0.77077209 0.62497623 0.35999568
0.66699106 0.58205877 0.66525905
0.51473769 0.68439684 0.33443513
0.40145072 0.61548913 0.67196682
0.55541353 0.34487002 0.69931868
0.54073594 0.27803688 0.58623316
0.83602769 0.78544978 0.69992729
0.12053233 0.36844612 0.67227275
0.15646684 0.64898260 0.62246977
0.73919304 0.45266518 0.76359959
0.50441730 0.57564262 0.76524895
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
0.61149218 0.23206992 0.56307783
0.08024893 0.01659629 0.61869671
0.77199174 0.86164531 0.69693293
0.14703346 0.27154416 0.67355795
0.10833008 0.61787815 0.65669039
0.81271044 0.51916510 0.76699803
0.53840249 0.57141862 0.80411608
0.36946356 0.66382327 0.70527975
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94860872 0.87447116 14.27425068
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32589817 3.40476919 12.57707176
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06769981 5.82040005 14.37257571
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30968557 8.20775738 12.61612664
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89605285 1.21086087 14.47166285
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11463237 3.45162748 12.56313955
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92525434 6.42901790 15.32425938
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13503727 8.34838886 12.77963779
9.38986705 3.79649358 15.24611636
5.26256033 2.17812417 15.30241331
5.94489387 4.82670703 16.89449823
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96145369 1.83100245 12.94142841
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42876077 4.30214953 13.93638043
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87597736 3.95596639 12.04694295
2.55189904 0.71328685 8.35220220
1.46097749 0.71759969 14.92289239
0.08340505 1.43866339 7.87971415
8.73382456 2.26476716 15.42246259
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.60187661 6.70354404 13.10516657
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63635289 9.20405660 13.86187947
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76077202 8.47324420 12.18298866
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03894456 5.29652670 15.89064440
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60216796 1.96488766 13.03951261
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92711543 4.19334407 13.73474916
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82918828 4.26371872 12.05637236
7.34094564 0.97882796 8.43504318
6.48363735 1.02364530 15.30336283
4.89956454 1.84076451 7.92183033
3.81273141 1.47501156 15.53395961
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02210226 7.01123478 13.76105001
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57742024 9.53960548 13.93354802
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69865756 8.85027903 12.16762549
7.51064989 6.08996838 8.43386359
6.49937433 5.67176691 15.58547614
5.01576877 6.66898182 7.83503921
3.91186428 5.99752304 15.74262363
5.41212717 3.36052383 16.38341425
5.26910403 2.70928033 13.73408288
8.14652134 7.65367400 16.39767257
1.17450559 3.59025690 15.74979086
1.52466296 6.32389413 14.58302258
7.20293352 4.41091437 17.88936684
4.91520358 5.60924589 17.92800752
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
5.95857548 2.26136356 13.19160722
0.78197125 0.16171956 14.49462854
7.52253455 8.39614763 16.32752167
1.43274108 2.64601319 15.77990011
1.05560297 6.02080241 15.38473232
7.91931059 5.05891087 17.96898441
5.24636615 5.56808589 18.83857421
3.60017116 6.46850637 16.52306829
--------------------------------------------------------------------------------------------------------
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 1348
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) : 0.4237118E+04 (-0.2386387E+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 = 46090.00636294
-Hartree energ DENC = -76195.15293004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99730786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00829878
eigenvalues EBANDS = -1930.78438059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.11797779 eV
energy without entropy = 4237.12627657 energy(sigma->0) = 4237.12074405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4667197E+04 (-0.4568576E+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 = 46090.00636294
-Hartree energ DENC = -76195.15293004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99730786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01145483
eigenvalues EBANDS = -6598.00079836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.07868636 eV
energy without entropy = -430.09014119 energy(sigma->0) = -430.08250464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129588E+03 (-0.5108125E+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 = 46090.00636294
-Hartree energ DENC = -76195.15293004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99730786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18120729
eigenvalues EBANDS = -7111.12939490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.03753045 eV
energy without entropy = -943.21873774 energy(sigma->0) = -943.09793288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216767E+02 (-0.1212285E+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 = 46090.00636294
-Hartree energ DENC = -76195.15293004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99730786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18484712
eigenvalues EBANDS = -7123.30070464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20520035 eV
energy without entropy = -955.39004747 energy(sigma->0) = -955.26681606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3986820E+00 (-0.3981481E+00)
number of electron 560.0000451 magnetization
augmentation part 51.8899077 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -76195.15293004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99730786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18462794
eigenvalues EBANDS = -7123.69916745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60388234 eV
energy without entropy = -955.78851029 energy(sigma->0) = -955.66542499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080234E+03 (-0.4716575E+02)
number of electron 560.0000380 magnetization
augmentation part 42.2512328 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -77520.63522722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86029078
PAW double counting = 45900.93791647 -45504.31353232
entropy T*S EENTRO = 0.06330039
eigenvalues EBANDS = -5750.21679675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58051472 eV
energy without entropy = -847.64381510 energy(sigma->0) = -847.60161485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5849268E+00 (-0.1479525E+01)
number of electron 560.0000379 magnetization
augmentation part 41.5657783 magnetization
Broyden mixing:
rms(total) = 0.14777E+01 rms(broyden)= 0.14774E+01
rms(prec ) = 0.15073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2856 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -77739.23807340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02017156
PAW double counting = 65509.88582133 -65112.94601907
entropy T*S EENTRO = 0.09455727
eigenvalues EBANDS = -5542.53557951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99558788 eV
energy without entropy = -847.09014515 energy(sigma->0) = -847.02710697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3293471E+00 (-0.1676374E+00)
number of electron 560.0000383 magnetization
augmentation part 41.7878874 magnetization
Broyden mixing:
rms(total) = 0.60396E+00 rms(broyden)= 0.60388E+00
rms(prec ) = 0.62396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
1.0761 1.0761 2.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -77852.48321443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07357396
PAW double counting = 75888.03027018 -75491.11391259
entropy T*S EENTRO = 0.03722733
eigenvalues EBANDS = -5432.93371914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66624076 eV
energy without entropy = -846.70346810 energy(sigma->0) = -846.67864987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.6340685E-01 (-0.8125085E-01)
number of electron 560.0000380 magnetization
augmentation part 41.7068746 magnetization
Broyden mixing:
rms(total) = 0.15506E+00 rms(broyden)= 0.15480E+00
rms(prec ) = 0.16973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
2.4848 1.1220 1.1220 0.7579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -77977.57104403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23770685
PAW double counting = 82737.80374818 -82341.45094031
entropy T*S EENTRO = 0.03598898
eigenvalues EBANDS = -5312.38182751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60283392 eV
energy without entropy = -846.63882289 energy(sigma->0) = -846.61483024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.4950639E-01 (-0.1606160E-01)
number of electron 560.0000380 magnetization
augmentation part 41.6774608 magnetization
Broyden mixing:
rms(total) = 0.12698E+00 rms(broyden)= 0.12674E+00
rms(prec ) = 0.14480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
2.4960 1.1813 1.1045 0.7508 0.7508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78005.95269962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20124818
PAW double counting = 83219.58532064 -82823.25106860
entropy T*S EENTRO = 0.09781691
eigenvalues EBANDS = -5284.95747897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55332753 eV
energy without entropy = -846.65114444 energy(sigma->0) = -846.58593316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.3834381E-01 (-0.1143506E-01)
number of electron 560.0000381 magnetization
augmentation part 41.6810764 magnetization
Broyden mixing:
rms(total) = 0.94347E-01 rms(broyden)= 0.93995E-01
rms(prec ) = 0.10669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
2.5393 1.1966 1.1159 0.7735 0.7735 0.5564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78010.55848750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31569754
PAW double counting = 83056.53109168 -82660.15043819
entropy T*S EENTRO = 0.13323715
eigenvalues EBANDS = -5280.50961834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51498372 eV
energy without entropy = -846.64822087 energy(sigma->0) = -846.55939611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.5348497E-03 (-0.1102792E-01)
number of electron 560.0000380 magnetization
augmentation part 41.6778408 magnetization
Broyden mixing:
rms(total) = 0.72866E-01 rms(broyden)= 0.72473E-01
rms(prec ) = 0.92302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.5306 1.6621 0.9852 0.9852 0.8323 0.8323 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78021.89799610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49625318
PAW double counting = 83034.95648199 -82638.54876254
entropy T*S EENTRO = 0.13401544
eigenvalues EBANDS = -5269.37904447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51551857 eV
energy without entropy = -846.64953402 energy(sigma->0) = -846.56019039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.5919923E-02 (-0.9125724E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6777819 magnetization
Broyden mixing:
rms(total) = 0.91320E-01 rms(broyden)= 0.90668E-01
rms(prec ) = 0.11082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
2.5515 1.5181 0.8586 0.8586 1.0322 0.7820 0.4637 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78033.93160049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64187208
PAW double counting = 82749.96947857 -82353.50276749
entropy T*S EENTRO = 0.14041181
eigenvalues EBANDS = -5257.55052705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50959865 eV
energy without entropy = -846.65001046 energy(sigma->0) = -846.55640258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.9304308E-02 (-0.2983109E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6747180 magnetization
Broyden mixing:
rms(total) = 0.32488E-01 rms(broyden)= 0.32029E-01
rms(prec ) = 0.43102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
2.5263 1.9977 0.9150 0.9150 1.0000 1.0000 0.5511 0.5511 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78036.45102851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66020340
PAW double counting = 82773.12984436 -82376.66299381
entropy T*S EENTRO = 0.14123117
eigenvalues EBANDS = -5255.04108488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50029434 eV
energy without entropy = -846.64152551 energy(sigma->0) = -846.54737140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.7473164E-04 (-0.2144694E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6754157 magnetization
Broyden mixing:
rms(total) = 0.43329E-01 rms(broyden)= 0.43154E-01
rms(prec ) = 0.55028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
2.5555 2.3817 1.0514 1.0514 0.8998 0.8396 0.8396 0.4461 0.4461 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78050.16176751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73956184
PAW double counting = 82569.43272968 -82172.91512599
entropy T*S EENTRO = 0.14581874
eigenvalues EBANDS = -5241.46497030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50021961 eV
energy without entropy = -846.64603835 energy(sigma->0) = -846.54882586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.2486785E-02 (-0.1946892E-02)
number of electron 560.0000381 magnetization
augmentation part 41.6760115 magnetization
Broyden mixing:
rms(total) = 0.28945E-01 rms(broyden)= 0.28726E-01
rms(prec ) = 0.37788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
2.5328 2.5328 0.9408 0.9408 1.0590 1.0590 0.7197 0.5371 0.5371 0.3815
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78059.58392835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80591259
PAW double counting = 82456.70538074 -82060.15519007
entropy T*S EENTRO = 0.14581900
eigenvalues EBANDS = -5232.13926066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49773282 eV
energy without entropy = -846.64355183 energy(sigma->0) = -846.54633916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7894891E-04 (-0.6207364E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6758143 magnetization
Broyden mixing:
rms(total) = 0.18292E-01 rms(broyden)= 0.18194E-01
rms(prec ) = 0.25372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
2.6033 2.6033 1.1079 1.1079 0.9661 0.9661 0.7587 0.7587 0.4602 0.4177
0.4177 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78066.11585020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82974153
PAW double counting = 82434.07157132 -82037.51167005
entropy T*S EENTRO = 0.14796540
eigenvalues EBANDS = -5225.64294580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49765387 eV
energy without entropy = -846.64561927 energy(sigma->0) = -846.54697567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1134656E-02 (-0.3188488E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6761939 magnetization
Broyden mixing:
rms(total) = 0.14371E-01 rms(broyden)= 0.14297E-01
rms(prec ) = 0.19775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
2.9621 2.5792 1.5111 1.1070 1.0639 1.0639 0.8745 0.8745 0.6421 0.4485
0.4485 0.3917 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78073.09296029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85808745
PAW double counting = 82426.29223823 -82029.72285385
entropy T*S EENTRO = 0.14773430
eigenvalues EBANDS = -5218.70456830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49878853 eV
energy without entropy = -846.64652283 energy(sigma->0) = -846.54803330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3641502E-02 (-0.3559306E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6755734 magnetization
Broyden mixing:
rms(total) = 0.10856E-01 rms(broyden)= 0.10749E-01
rms(prec ) = 0.13845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
3.4037 2.5848 1.9799 1.0556 1.0423 1.0423 0.9294 0.9294 0.6975 0.6975
0.4444 0.4444 0.3585 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78085.19224041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90061283
PAW double counting = 82447.58962784 -82051.01369507
entropy T*S EENTRO = 0.14987040
eigenvalues EBANDS = -5206.66013955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50243003 eV
energy without entropy = -846.65230043 energy(sigma->0) = -846.55238683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3029065E-02 (-0.1280651E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6750918 magnetization
Broyden mixing:
rms(total) = 0.84794E-02 rms(broyden)= 0.84661E-02
rms(prec ) = 0.10341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
3.8881 2.5887 2.1346 0.9851 0.9851 1.0360 1.0263 1.0263 0.8027 0.8027
0.5807 0.4471 0.4471 0.3713 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78091.55471651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91993969
PAW double counting = 82468.19478560 -82071.62034656
entropy T*S EENTRO = 0.15070141
eigenvalues EBANDS = -5200.31935665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50545910 eV
energy without entropy = -846.65616050 energy(sigma->0) = -846.55569290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2141023E-02 (-0.5962437E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6746653 magnetization
Broyden mixing:
rms(total) = 0.37246E-02 rms(broyden)= 0.36759E-02
rms(prec ) = 0.48824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
4.6106 2.6065 2.2045 1.1702 1.1702 1.1131 0.9133 0.9133 0.8587 0.8587
0.6285 0.6285 0.4460 0.4460 0.2443 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78095.10970971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92871567
PAW double counting = 82482.04085993 -82085.46950461
entropy T*S EENTRO = 0.15069341
eigenvalues EBANDS = -5196.77218874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50760012 eV
energy without entropy = -846.65829353 energy(sigma->0) = -846.55783126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1478511E-02 (-0.1846085E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6745444 magnetization
Broyden mixing:
rms(total) = 0.39142E-02 rms(broyden)= 0.38969E-02
rms(prec ) = 0.46973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
5.3222 2.6649 2.3992 1.0541 1.0541 1.2031 1.0082 1.0082 1.0070 0.8318
0.8318 0.7070 0.5658 0.4449 0.4449 0.3684 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78097.42341710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93248609
PAW double counting = 82488.83009588 -82092.26061674
entropy T*S EENTRO = 0.15061778
eigenvalues EBANDS = -5194.46177845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50907863 eV
energy without entropy = -846.65969641 energy(sigma->0) = -846.55928456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.9046098E-03 (-0.1342106E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6744194 magnetization
Broyden mixing:
rms(total) = 0.22883E-02 rms(broyden)= 0.22651E-02
rms(prec ) = 0.28402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
5.9632 2.7253 2.5617 1.9629 0.9870 0.9870 1.1202 1.1202 1.0282 0.8213
0.8213 0.6833 0.6833 0.5566 0.4451 0.4451 0.3681 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78098.76895325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93165420
PAW double counting = 82494.80785901 -82098.24037696
entropy T*S EENTRO = 0.15062873
eigenvalues EBANDS = -5193.11432890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50998324 eV
energy without entropy = -846.66061198 energy(sigma->0) = -846.56019282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.6321377E-03 (-0.4886667E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6745438 magnetization
Broyden mixing:
rms(total) = 0.12646E-02 rms(broyden)= 0.12624E-02
rms(prec ) = 0.15848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
6.6253 2.9328 2.5261 2.0926 1.0261 1.0261 1.1445 1.1445 1.1123 0.8174
0.8174 0.7631 0.7631 0.6350 0.5742 0.4451 0.4451 0.2443 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78099.47206250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93031433
PAW double counting = 82495.04996579 -82098.48339412
entropy T*S EENTRO = 0.15061475
eigenvalues EBANDS = -5192.40958755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51061538 eV
energy without entropy = -846.66123013 energy(sigma->0) = -846.56082029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2568358E-03 (-0.1722927E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6744631 magnetization
Broyden mixing:
rms(total) = 0.84189E-03 rms(broyden)= 0.83786E-03
rms(prec ) = 0.10162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
6.9622 3.0546 2.5475 1.8358 1.8358 0.9910 0.9910 1.1056 1.1056 0.8051
0.8051 0.8963 0.8963 0.6636 0.6636 0.5499 0.4449 0.4449 0.2443 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78099.73035553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93006256
PAW double counting = 82493.87534360 -82097.30900155
entropy T*S EENTRO = 0.15057051
eigenvalues EBANDS = -5192.15102573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51087221 eV
energy without entropy = -846.66144273 energy(sigma->0) = -846.56106239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1321912E-03 (-0.1049042E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6744543 magnetization
Broyden mixing:
rms(total) = 0.51751E-03 rms(broyden)= 0.51557E-03
rms(prec ) = 0.65202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
7.4617 3.4352 2.5696 2.0497 2.0497 0.9986 0.9986 1.0879 1.0879 0.7995
0.7995 0.8533 0.8533 0.7919 0.7919 0.6306 0.5619 0.4450 0.4450 0.2443
0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78099.81423217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92968733
PAW double counting = 82492.89102311 -82096.32427282
entropy T*S EENTRO = 0.15049259
eigenvalues EBANDS = -5192.06723637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51100441 eV
energy without entropy = -846.66149699 energy(sigma->0) = -846.56116860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8162574E-04 (-0.6184854E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6744833 magnetization
Broyden mixing:
rms(total) = 0.38684E-03 rms(broyden)= 0.38472E-03
rms(prec ) = 0.46358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
7.6935 3.4456 2.4867 2.4867 1.9144 1.1372 1.1372 0.9706 0.9706 1.0560
1.0560 0.8009 0.8009 0.7906 0.7906 0.7137 0.2443 0.4450 0.4450 0.3681
0.5958 0.5345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78099.88444488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92943037
PAW double counting = 82492.19626434 -82095.62922544
entropy T*S EENTRO = 0.15047477
eigenvalues EBANDS = -5191.99711912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51108603 eV
energy without entropy = -846.66156080 energy(sigma->0) = -846.56124429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2549504E-04 (-0.2916520E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6744847 magnetization
Broyden mixing:
rms(total) = 0.26011E-03 rms(broyden)= 0.25900E-03
rms(prec ) = 0.30456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
7.6951 3.5332 2.4800 2.4800 2.1056 1.2898 1.2898 0.9878 0.9878 1.0627
1.0627 0.8113 0.8113 0.7566 0.7566 0.7638 0.7638 0.2443 0.4450 0.4450
0.3681 0.5892 0.5569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78099.88560570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92961962
PAW double counting = 82491.11855525 -82094.55122162
entropy T*S EENTRO = 0.15044632
eigenvalues EBANDS = -5191.99643931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51111153 eV
energy without entropy = -846.66155784 energy(sigma->0) = -846.56126030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1432713E-04 (-0.1369128E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6744900 magnetization
Broyden mixing:
rms(total) = 0.17409E-03 rms(broyden)= 0.17388E-03
rms(prec ) = 0.20811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
7.9682 4.2590 2.6910 2.5694 2.3625 1.2784 1.0370 1.0370 0.9891 0.9891
1.0389 1.0389 1.0222 0.7982 0.7982 0.8406 0.8406 0.7399 0.2443 0.4450
0.4450 0.3681 0.6037 0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78099.86776947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92967419
PAW double counting = 82491.11085361 -82094.54338601
entropy T*S EENTRO = 0.15041371
eigenvalues EBANDS = -5192.01444582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51112585 eV
energy without entropy = -846.66153957 energy(sigma->0) = -846.56126376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9838230E-05 (-0.9322603E-07)
number of electron 560.0000380 magnetization
augmentation part 41.6744900 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.00636294
-Hartree energ DENC = -78099.86941769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92981495
PAW double counting = 82491.01015997 -82094.44261452
entropy T*S EENTRO = 0.15039124
eigenvalues EBANDS = -5192.01300357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51113569 eV
energy without entropy = -846.66152693 energy(sigma->0) = -846.56126611
--------------------------------------------------------------------------------------------------------
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 -90.0970 2 -90.1134 3 -90.1396 4 -89.9215 5 -89.9572
6 -90.1073 7 -90.2602 8 -90.0500 9 -90.0652 10 -89.6215
11 -89.9211 12 -90.2166 13 -90.1046 14 -90.0123 15 -90.2196
16 -90.0755 17 -90.9637 18 -89.9251 19 -90.1894 20 -90.0764
21 -90.2589 22 -90.0078 23 -89.9993 24 -90.5273 25 -89.9263
26 -90.3212 27 -90.0878 28 -91.0910 29 -90.6163 30 -90.4458
31 -90.1842 32 -75.4759 33 -76.0798 34 -75.9883 35 -76.0225
36 -76.4689 37 -75.9571 38 -75.9810 39 -75.6264 40 -75.9888
41 -76.1323 42 -76.0097 43 -75.7360 44 -75.9767 45 -76.2374
46 -75.9547 47 -76.5046 48 -75.4581 49 -75.9360 50 -75.9408
51 -75.8437 52 -76.4560 53 -76.0743 54 -75.9990 55 -76.1033
56 -75.9956 57 -76.0949 58 -76.0054 59 -76.1497 60 -75.9418
61 -75.9139 62 -76.3236 63 -75.4646 64 -76.2581 65 -75.9506
66 -76.7029 67 -76.5012 68 -76.2024 69 -75.9503 70 -76.3877
71 -76.0089 72 -76.1996 73 -76.0021 74 -76.3332 75 -76.0154
76 -76.4857 77 -76.0647 78 -76.1909 79 -75.4621 80 -75.8716
81 -75.9307 82 -76.3370 83 -76.5068 84 -75.9798 85 -75.9818
86 -76.7155 87 -76.0187 88 -76.3271 89 -76.0148 90 -76.2328
91 -75.9468 92 -75.9835 93 -75.9581 94 -75.8197 95 -76.2463
96 -76.2692 97 -76.1622 98 -76.1627 99 -75.7181 100 -75.7132
101 -76.0488 102 -38.9550 103 -40.6989 104 -38.9683 105 -40.6788
106 -38.9372 107 -40.7249 108 -38.9552 109 -40.7325 110 -40.2149
111 -40.2353 112 -40.4344 113 -40.0454 114 -39.8191 115 -40.0774
116 -40.3348 117 -40.1004
E-fermi : -2.3065 XC(G=0): -6.1300 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1899 2.00000
2 -21.6827 2.00000
3 -21.6216 2.00000
4 -21.5209 2.00000
5 -21.4890 2.00000
6 -21.3769 2.00000
7 -21.3728 2.00000
8 -21.3470 2.00000
9 -21.3151 2.00000
10 -21.2774 2.00000
11 -21.2696 2.00000
12 -21.2526 2.00000
13 -21.1867 2.00000
14 -21.1088 2.00000
15 -21.0265 2.00000
16 -20.9634 2.00000
17 -20.9250 2.00000
18 -20.9124 2.00000
19 -20.8395 2.00000
20 -20.8145 2.00000
21 -20.7722 2.00000
22 -20.7657 2.00000
23 -20.7494 2.00000
24 -20.6924 2.00000
25 -20.5903 2.00000
26 -20.5113 2.00000
27 -20.4502 2.00000
28 -20.4087 2.00000
29 -20.3470 2.00000
30 -20.3257 2.00000
31 -20.3095 2.00000
32 -20.2776 2.00000
33 -20.2526 2.00000
34 -20.1887 2.00000
35 -20.1749 2.00000
36 -20.1174 2.00000
37 -20.0850 2.00000
38 -20.0749 2.00000
39 -20.0544 2.00000
40 -20.0247 2.00000
41 -19.9966 2.00000
42 -19.9330 2.00000
43 -19.9234 2.00000
44 -19.9054 2.00000
45 -19.8721 2.00000
46 -19.8380 2.00000
47 -19.8233 2.00000
48 -19.8001 2.00000
49 -19.7776 2.00000
50 -19.7392 2.00000
51 -19.7335 2.00000
52 -19.7193 2.00000
53 -19.7044 2.00000
54 -19.6875 2.00000
55 -19.6686 2.00000
56 -19.6674 2.00000
57 -19.6647 2.00000
58 -19.6519 2.00000
59 -19.6380 2.00000
60 -19.6371 2.00000
61 -19.6309 2.00000
62 -19.6199 2.00000
63 -19.6165 2.00000
64 -19.6011 2.00000
65 -19.5834 2.00000
66 -19.5691 2.00000
67 -19.5577 2.00000
68 -19.5500 2.00000
69 -19.5463 2.00000
70 -19.4005 2.00000
71 -11.5297 2.00000
72 -11.0984 2.00000
73 -11.0114 2.00000
74 -10.7641 2.00000
75 -10.7586 2.00000
76 -10.7153 2.00000
77 -10.6978 2.00000
78 -10.6605 2.00000
79 -10.6242 2.00000
80 -10.5095 2.00000
81 -10.3323 2.00000
82 -9.9669 2.00000
83 -9.9516 2.00000
84 -9.8931 2.00000
85 -9.7798 2.00000
86 -9.7574 2.00000
87 -9.7448 2.00000
88 -9.6953 2.00000
89 -9.6820 2.00000
90 -9.5867 2.00000
91 -9.5589 2.00000
92 -9.2614 2.00000
93 -9.0049 2.00000
94 -8.8996 2.00000
95 -8.8625 2.00000
96 -8.7961 2.00000
97 -8.7403 2.00000
98 -8.7192 2.00000
99 -8.6291 2.00000
100 -8.6097 2.00000
101 -8.5599 2.00000
102 -8.5089 2.00000
103 -8.4218 2.00000
104 -8.3259 2.00000
105 -8.2876 2.00000
106 -8.2417 2.00000
107 -8.1640 2.00000
108 -8.1139 2.00000
109 -8.0241 2.00000
110 -8.0171 2.00000
111 -8.0085 2.00000
112 -7.9876 2.00000
113 -7.9005 2.00000
114 -7.8821 2.00000
115 -7.8768 2.00000
116 -7.8274 2.00000
117 -7.8176 2.00000
118 -7.8008 2.00000
119 -7.7479 2.00000
120 -7.7184 2.00000
121 -7.6913 2.00000
122 -7.6521 2.00000
123 -7.6440 2.00000
124 -7.6057 2.00000
125 -7.5614 2.00000
126 -7.5333 2.00000
127 -7.5108 2.00000
128 -7.4770 2.00000
129 -7.4499 2.00000
130 -7.4303 2.00000
131 -7.4097 2.00000
132 -7.3981 2.00000
133 -7.3468 2.00000
134 -7.3351 2.00000
135 -7.3300 2.00000
136 -7.2390 2.00000
137 -7.1927 2.00000
138 -7.1770 2.00000
139 -6.9678 2.00000
140 -6.8932 2.00000
141 -6.7243 2.00000
142 -6.3502 2.00000
143 -6.0406 2.00000
144 -5.8156 2.00000
145 -5.7388 2.00000
146 -5.6661 2.00000
147 -5.6610 2.00000
148 -5.5763 2.00000
149 -5.4944 2.00000
150 -5.4678 2.00000
151 -5.4237 2.00000
152 -5.4067 2.00000
153 -5.3799 2.00000
154 -5.3443 2.00000
155 -5.3292 2.00000
156 -5.2803 2.00000
157 -5.2707 2.00000
158 -5.2683 2.00000
159 -5.2412 2.00000
160 -5.2118 2.00000
161 -5.1975 2.00000
162 -5.1561 2.00000
163 -5.1380 2.00000
164 -5.1227 2.00000
165 -5.1056 2.00000
166 -5.0881 2.00000
167 -5.0438 2.00000
168 -4.9937 2.00000
169 -4.9579 2.00000
170 -4.9391 2.00000
171 -4.9150 2.00000
172 -4.9019 2.00000
173 -4.8807 2.00000
174 -4.8327 2.00000
175 -4.8228 2.00000
176 -4.8106 2.00000
177 -4.7794 2.00000
178 -4.7569 2.00000
179 -4.7073 2.00000
180 -4.6882 2.00000
181 -4.6686 2.00000
182 -4.6455 2.00000
183 -4.6383 2.00000
184 -4.6143 2.00000
185 -4.5817 2.00000
186 -4.5586 2.00000
187 -4.5540 2.00000
188 -4.5375 2.00000
189 -4.5300 2.00000
190 -4.5149 2.00000
191 -4.4929 2.00000
192 -4.4396 2.00000
193 -4.4289 2.00000
194 -4.4104 2.00000
195 -4.3933 2.00000
196 -4.3831 2.00000
197 -4.3417 2.00000
198 -4.3327 2.00000
199 -4.3234 2.00000
200 -4.2686 2.00000
201 -4.2418 2.00000
202 -4.2057 2.00000
203 -4.1839 2.00000
204 -4.1579 2.00000
205 -4.1407 2.00000
206 -4.1257 2.00000
207 -4.1113 2.00000
208 -4.0733 2.00000
209 -4.0663 2.00000
210 -4.0481 2.00000
211 -4.0380 2.00000
212 -4.0141 2.00000
213 -3.9704 2.00000
214 -3.9113 2.00000
215 -3.8844 2.00000
216 -3.8671 2.00000
217 -3.8508 2.00000
218 -3.8059 2.00000
219 -3.7888 2.00000
220 -3.7709 2.00000
221 -3.7593 2.00000
222 -3.7386 2.00000
223 -3.7242 2.00000
224 -3.6751 2.00000
225 -3.6597 2.00000
226 -3.6260 2.00000
227 -3.6157 2.00000
228 -3.5986 2.00000
229 -3.5794 2.00000
230 -3.5718 2.00000
231 -3.5573 2.00000
232 -3.5482 2.00000
233 -3.5333 2.00000
234 -3.4870 2.00000
235 -3.4769 2.00000
236 -3.4256 2.00000
237 -3.4158 2.00000
238 -3.4026 2.00000
239 -3.3834 2.00000
240 -3.3654 2.00000
241 -3.3595 2.00000
242 -3.3179 2.00000
243 -3.2960 2.00000
244 -3.2781 2.00000
245 -3.2473 2.00000
246 -3.2161 2.00000
247 -3.1828 2.00000
248 -3.1662 2.00000
249 -3.1550 2.00000
250 -3.1491 2.00000
251 -3.1228 2.00000
252 -3.1094 2.00000
253 -3.0808 2.00000
254 -3.0516 2.00000
255 -3.0267 2.00000
256 -3.0020 2.00001
257 -2.9921 2.00001
258 -2.9609 2.00004
259 -2.9593 2.00004
260 -2.9390 2.00007
261 -2.9365 2.00008
262 -2.9028 2.00021
263 -2.8808 2.00038
264 -2.8577 2.00069
265 -2.8481 2.00087
266 -2.8066 2.00231
267 -2.7500 2.00744
268 -2.7239 2.01196
269 -2.6955 2.01905
270 -2.6577 2.03237
271 -2.6526 2.03451
272 -2.5902 2.06216
273 -2.5496 2.07089
274 -2.5369 2.06910
275 -2.5004 2.04326
276 -2.4933 2.03364
277 -2.4589 1.95918
278 -2.4395 1.89393
279 -2.4072 1.74358
280 -2.3965 1.68228
281 2.6840 -0.00000
282 3.1119 0.00000
283 3.6570 0.00000
284 4.0494 0.00000
285 4.3685 0.00000
286 4.3906 0.00000
287 4.4914 0.00000
288 4.5798 0.00000
289 4.6612 0.00000
290 4.8514 0.00000
291 4.9680 0.00000
292 5.0640 0.00000
293 5.1039 0.00000
294 5.2879 0.00000
295 5.2985 0.00000
296 5.3754 0.00000
297 5.4001 0.00000
298 5.4477 0.00000
299 5.5321 0.00000
300 5.5502 0.00000
301 5.5830 0.00000
302 5.7200 0.00000
303 5.7789 0.00000
304 5.8376 0.00000
305 5.8678 0.00000
306 5.9515 0.00000
307 6.0304 0.00000
308 6.1180 0.00000
309 6.1591 0.00000
310 6.2289 0.00000
311 6.2522 0.00000
312 6.2798 0.00000
313 6.3444 0.00000
314 6.3802 0.00000
315 6.4245 0.00000
316 6.4480 0.00000
317 6.4784 0.00000
318 6.5024 0.00000
319 6.5608 0.00000
320 6.5655 0.00000
321 6.6155 0.00000
322 6.6274 0.00000
323 6.6478 0.00000
324 6.7017 0.00000
325 6.7078 0.00000
326 6.7703 0.00000
327 6.7946 0.00000
328 6.8119 0.00000
329 6.8632 0.00000
330 6.8965 0.00000
331 6.9301 0.00000
332 6.9375 0.00000
333 6.9516 0.00000
334 7.0058 0.00000
335 7.0298 0.00000
336 7.0572 0.00000
337 7.0959 0.00000
338 7.1091 0.00000
339 7.1285 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1699 2.00000
2 -21.7214 2.00000
3 -21.5860 2.00000
4 -21.5288 2.00000
5 -21.4569 2.00000
6 -21.4378 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 57520.65928 57539.84664-68970.68822 26.67769 296.12532 -181.72714
Hartree 67635.81359 67304.32533-56840.26783 36.57913 285.80264 -69.99784
E(xc) -2611.26305 -2609.37783 -2610.95139 0.85279 -0.11936 -0.43974
Local ************************117922.51492 -38.17053 -583.58683 210.05796
n-local -802.75413 -795.30878 -778.39504 -8.64647 -0.72722 -3.06092
augment 337.11337 331.16027 328.66857 -0.48836 0.25164 2.92933
Kinetic 10561.35933 10465.77166 10424.74990 -9.82636 2.60914 44.38731
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2319153 -25.5615012 -40.7719058 6.9778965 0.3553317 2.1489658
in kB -10.9706596 -18.4104574 -29.3656242 5.0257716 0.2559246 1.5477747
external PRESSURE = -19.5822471 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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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.220E-03 -.201E-03 0.121E-03
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0.103E+02 0.629E+02 -.126E+03 -.146E+02 -.786E+02 0.112E+03 0.538E+01 0.155E+02 0.123E+02 -.549E-03 -.231E-03 -.291E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.241E-03 -.270E-03 0.572E-03
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0.192E+02 0.216E+03 -.898E+03 -.254E+02 -.239E+03 0.914E+03 0.617E+01 0.230E+02 -.155E+02 0.167E-03 -.126E-05 -.198E-04
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0.781E+02 0.122E+03 -.991E+03 -.908E+02 -.125E+03 0.102E+04 0.127E+02 0.262E+01 -.288E+02 0.142E-03 0.203E-04 0.338E-03
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0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.827E-04 0.344E-03 0.107E-03
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0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.526E-03 0.614E-03 -.126E-03
0.489E+02 0.631E+02 -.182E+03 -.630E+02 -.765E+02 0.167E+03 0.131E+02 0.136E+02 0.174E+02 -.453E-03 0.263E-03 -.339E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.158E-04 0.165E-03 0.367E-03
0.253E+02 0.162E+02 -.390E+03 -.354E+02 -.990E+01 0.402E+03 0.101E+02 -.635E+01 -.123E+02 -.121E-04 0.169E-03 -.519E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.604E-03 0.518E-04 -.122E-03
0.727E+02 -.115E+03 -.649E+03 -.914E+02 0.116E+03 0.629E+03 0.187E+02 -.110E+01 0.196E+02 0.281E-03 0.213E-04 -.913E-04
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0.281E+02 -.136E+03 -.838E+03 0.158E+01 0.120E+03 0.834E+03 -.295E+02 0.152E+02 0.369E+01 0.127E-03 -.611E-04 0.357E-03
0.702E+02 0.956E+02 -.913E+03 -.781E+02 -.990E+02 0.927E+03 0.788E+01 0.345E+01 -.135E+02 -.418E-04 -.530E-03 0.327E-03
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0.773E+02 -.149E+03 -.683E+03 -.903E+02 0.171E+03 0.655E+03 0.130E+02 -.219E+02 0.273E+02 -.344E-03 0.181E-03 0.681E-04
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0.158E+03 -.129E+03 -.854E+03 -.191E+03 0.145E+03 0.838E+03 0.325E+02 -.160E+02 0.160E+02 -.257E-03 -.254E-03 0.536E-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 -.775E-04 0.151E-03 0.886E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.234E-04 -.454E-05 0.907E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.536E-04 -.105E-03 0.231E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.640E-05 0.131E-03 0.172E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.518E-04 0.113E-03 0.660E-04
-.293E+02 0.412E+02 -.295E+02 0.346E+02 -.446E+02 0.251E+02 -.535E+01 0.343E+01 0.447E+01 0.729E-04 -.512E-04 -.989E-04
0.460E+02 0.543E+02 -.945E+02 -.519E+02 -.590E+02 0.911E+02 0.580E+01 0.466E+01 0.339E+01 -.880E-04 0.772E-05 -.283E-04
0.504E+02 -.745E+02 -.147E+03 -.556E+02 0.809E+02 0.147E+03 0.520E+01 -.642E+01 0.372E+00 -.164E-04 0.725E-04 -.276E-05
-.257E+02 0.752E+02 -.160E+03 0.281E+02 -.830E+02 0.161E+03 -.232E+01 0.780E+01 -.365E+00 -.363E-04 -.981E-05 0.116E-03
0.234E+02 -.641E+01 -.197E+03 -.276E+02 0.404E+01 0.204E+03 0.409E+01 0.239E+01 -.660E+01 -.342E-04 -.965E-05 0.437E-04
-.772E+02 -.535E+02 -.157E+03 0.837E+02 0.589E+02 0.158E+03 -.633E+01 -.541E+01 -.808E+00 0.927E-04 -.388E-04 0.693E-04
-.106E+02 -.116E+02 -.196E+03 0.133E+02 0.113E+02 0.204E+03 -.267E+01 0.239E+00 -.792E+01 -.564E-04 -.487E-04 0.661E-04
0.437E+02 -.679E+02 -.207E+03 -.463E+02 0.721E+02 0.214E+03 0.252E+01 -.410E+01 -.714E+01 0.853E-05 -.358E-04 0.220E-04
-----------------------------------------------------------------------------------------------
-.936E+02 -.796E+02 0.502E+02 0.384E-12 0.867E-12 -.455E-12 0.936E+02 0.796E+02 -.501E+02 0.107E-02 -.175E-02 -.480E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.046946 0.009502 0.038564
3.58959 1.21708 7.20073 -0.057469 -0.049308 0.028349
2.94861 0.87447 14.27425 0.055722 -0.084547 -0.008628
0.92656 3.88259 3.51145 -0.024513 -0.002526 0.086748
0.85831 3.73111 10.84176 -0.251172 0.298428 -0.702749
3.37277 3.62283 5.36114 0.019007 0.009664 0.078598
3.32590 3.40477 12.57707 0.018731 0.008559 0.094425
1.20356 6.15965 8.95365 -0.040855 -0.155283 0.102619
3.64701 6.09212 7.18926 0.040804 0.020242 0.113794
3.06770 5.82040 14.37258 -0.104908 -0.037323 -0.141412
1.05408 8.74028 3.43899 0.016724 0.001499 0.096368
0.80825 8.54511 10.86511 0.203941 0.004462 -0.051031
3.45220 8.50379 5.35799 -0.001492 -0.043816 0.100049
3.30969 8.20776 12.61613 -0.075168 -0.022026 0.014153
6.03615 1.69686 9.06506 0.063498 -0.094713 -0.213226
8.42030 0.97298 7.22532 0.064820 0.002862 0.005672
7.89605 1.21086 14.47166 -0.100029 -0.013712 -0.012150
5.76205 3.60490 3.48479 0.010778 0.020450 0.083846
5.79472 4.14746 10.80471 -0.172547 0.895176 -0.299411
8.20043 3.39586 5.38124 0.032950 -0.003924 0.100438
8.11463 3.45163 12.56314 -0.032707 -0.041792 -0.020248
6.10805 6.62384 9.02796 -0.057735 -0.062436 0.125117
8.48264 5.90085 7.15209 -0.017385 0.033126 0.095023
7.92525 6.42902 15.32426 0.064064 -0.016134 -0.101940
5.83325 8.48218 3.46283 -0.001859 0.014041 0.090985
5.69748 9.02149 10.85720 0.333142 -0.657198 0.484414
8.29882 8.29484 5.30974 0.010526 -0.017244 0.129683
8.13504 8.34839 12.77964 -0.101498 -0.064638 0.014799
9.38987 3.79649 15.24612 0.003271 0.041650 0.024387
5.26256 2.17812 15.30241 0.042004 -0.083286 -0.047402
5.94489 4.82671 16.89450 0.145550 -0.249380 -0.096785
0.64439 0.17696 2.42622 -0.011098 -0.008952 -0.033999
0.74100 0.30869 10.27768 -0.129085 0.038190 -0.135289
2.88448 2.37469 6.29324 -0.006139 0.042572 -0.023486
2.96145 1.83100 12.94143 0.030304 0.045509 -0.031594
1.45151 2.64674 2.52576 0.006004 0.007322 -0.042886
1.46876 2.72366 9.72716 -0.027665 -0.083445 -0.051231
4.02164 4.79926 6.28100 0.007852 -0.112591 -0.062629
3.42876 4.30215 13.93638 -0.015973 -0.005610 0.005887
4.47974 3.03892 4.31776 0.057487 -0.021520 -0.053650
4.31661 3.68215 11.26569 -0.478560 -0.682068 1.257601
2.11706 4.27240 4.55941 -0.073440 0.018775 -0.057349
1.87598 3.95597 12.04694 0.008145 -0.006832 0.011323
2.55190 0.71329 8.35220 0.038855 0.002154 -0.028530
1.46098 0.71760 14.92289 -0.022210 0.020569 0.009574
0.08341 1.43866 7.87971 -0.018304 0.030294 -0.044218
8.73382 2.26477 15.42246 0.013220 0.043747 0.037831
0.44175 5.09899 2.57529 0.004411 -0.002091 -0.020375
0.63773 5.16482 10.10864 -0.231892 0.113668 -0.333129
2.95125 7.26048 6.28911 -0.025585 0.084694 -0.071380
3.60188 6.70354 13.10517 0.017034 -0.024510 0.002215
1.56248 7.45987 2.50371 0.001983 -0.013136 -0.035301
1.35048 7.61258 9.66019 -0.022444 0.092381 0.086188
4.05657 9.69745 6.29069 0.016427 -0.063450 -0.046030
3.63635 9.20406 13.86188 -0.016922 0.048977 0.060722
4.59099 7.91576 4.35308 0.063860 0.008322 -0.047346
4.23281 8.50859 11.33557 0.395743 0.271025 -0.523937
2.22236 9.13945 4.50719 -0.070868 0.020936 -0.059487
1.76077 8.47324 12.18299 0.019659 0.019608 -0.019273
2.64685 5.65476 8.40204 0.017311 0.021507 -0.053239
0.22681 6.28753 7.66557 0.010642 0.046950 -0.051505
9.03894 5.29653 15.89064 -0.077819 0.071176 -0.013175
5.38392 9.65427 2.45359 0.028757 -0.018803 -0.030299
5.55520 0.81078 10.34841 0.078342 -0.032384 0.233687
7.91224 1.92803 6.01403 -0.023544 0.065526 -0.031309
7.60217 1.96489 13.03951 0.020210 0.050630 -0.003305
6.28554 2.33641 2.54176 -0.006736 -0.006054 -0.034909
6.36658 3.19261 9.61539 0.060236 -0.048492 0.199635
8.51294 4.36385 6.64820 -0.005128 -0.108415 -0.090325
8.92712 4.19334 13.73475 -0.015533 0.020898 -0.039333
9.44878 3.23774 4.36018 0.094233 -0.016399 -0.079087
9.16950 3.21020 11.41731 1.078285 -0.312313 -1.705769
6.92645 3.97821 4.56292 -0.071925 0.021907 -0.053403
6.82919 4.26372 12.05637 -0.004602 -0.000058 0.004070
7.34095 0.97883 8.43504 -0.096734 0.032500 0.062160
6.48364 1.02365 15.30336 -0.061535 0.050556 -0.035715
4.89956 1.84076 7.92183 0.035950 0.016551 0.049684
3.81273 1.47501 15.53396 0.041745 0.012975 -0.008751
5.34721 4.79373 2.48188 0.014059 0.009396 -0.048932
5.67529 5.67096 10.26805 -0.193457 0.020486 -0.321231
7.99725 6.80777 5.89551 -0.018120 0.076195 -0.071246
8.02210 7.01123 13.76105 0.018532 0.013011 0.041274
6.32564 7.19929 2.52386 0.009595 0.001344 -0.032221
6.26555 8.12359 9.63228 -0.018993 0.110719 -0.067201
8.61515 9.23336 6.60173 0.006971 -0.074746 -0.062798
8.57742 9.53961 13.93355 0.077797 0.056644 -0.011961
9.54610 8.16156 4.28925 0.094788 -0.005154 -0.075363
9.07397 8.10290 11.39116 -0.992326 0.249941 2.053851
7.02883 8.89158 4.49465 -0.086066 0.052874 -0.078769
6.69866 8.85028 12.16763 0.102091 -0.004448 0.062730
7.51065 6.08997 8.43386 0.006312 -0.017909 -0.034907
6.49937 5.67177 15.58548 0.033213 0.055484 0.014538
5.01577 6.66898 7.83504 -0.037845 0.012934 -0.087279
3.91186 5.99752 15.74262 0.128692 -0.009011 -0.044024
5.41213 3.36052 16.38341 0.024607 0.066258 0.009660
5.26910 2.70928 13.73408 0.012611 -0.039798 0.046348
8.14652 7.65367 16.39767 -0.000630 -0.021756 0.007871
1.17451 3.59026 15.74979 0.008130 -0.013781 0.005687
1.52466 6.32389 14.58302 0.004679 -0.015999 -0.005763
7.20293 4.41091 17.88937 0.125927 -0.089658 0.072268
4.91520 5.60925 17.92801 -0.111861 0.070479 -0.041650
0.95210 1.12076 2.52247 -0.001037 -0.003753 0.005143
1.89314 2.93082 1.70904 0.006666 -0.012046 0.018592
0.88183 5.99330 2.57623 -0.000643 -0.007712 0.010545
1.99364 7.70856 1.66965 0.000953 -0.009655 0.034160
5.71907 0.84666 2.54068 0.000894 -0.013165 -0.012560
6.66177 2.60193 1.68657 0.001489 -0.006229 0.023536
5.72170 5.71592 2.54705 0.005243 -0.006612 0.007984
6.71525 7.45201 1.67072 0.007599 -0.012537 0.030555
5.95858 2.26136 13.19161 0.000243 0.048245 0.012159
0.78197 0.16172 14.49463 -0.035879 -0.025321 -0.022912
7.52253 8.39615 16.32752 0.033781 0.032721 0.030504
1.43274 2.64601 15.77990 0.040938 -0.009273 0.008850
1.05560 6.02080 15.38473 -0.034769 0.022887 -0.036478
7.91931 5.05891 17.96898 0.143994 0.010929 -0.005220
5.24637 5.56809 18.83857 0.062972 -0.052978 0.103091
3.60017 6.46851 16.52307 -0.113351 0.127815 0.178783
-----------------------------------------------------------------------------------
total drift: 0.033158 -0.034938 0.087957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5111356918 eV
energy without entropy= -846.6615269327 energy(sigma->0) = -846.56126611
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.510 2.137
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 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
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 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.931 0.456 2.005
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.954 0.472 2.049
30 0.623 0.967 0.488 2.077
31 0.618 0.942 0.466 2.026
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
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 2.993 0.006 4.238
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 2.984 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.951 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 2.989 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 3.021 0.006 4.259
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 2.950 0.006 4.197
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
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 2.961 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 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.239 2.991 0.010 4.240
95 1.228 3.000 0.004 4.232
96 1.247 2.975 0.011 4.232
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.214
99 1.245 2.959 0.010 4.214
100 1.244 2.956 0.011 4.211
101 1.247 2.950 0.011 4.209
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 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.14 239.31 16.11 363.55
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): 1076.166
User time (sec): 874.511
System time (sec): 201.655
Elapsed time (sec): 1076.914
Maximum memory used (kb): 945396.
Average memory used (kb): N/A
Minor page faults: 343682
Major page faults: 0
Voluntary context switches: 25194