./iterations/neb0_image08_iter12_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 2025.06.30 23:12:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 43 1.64 35 1.65 39 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.321 0.598 0.616- 39 1.63 99 1.64 94 1.64 51 1.65
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.657 0.652- 97 1.64 92 1.65 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.545 0.216 0.652- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.603 0.497 0.720- 95 1.68 100 1.70 92 1.70 101 1.74
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 0.306 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.596- 10 1.63 7 1.65
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 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.687 0.561- 14 1.62 10 1.65
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.932 0.544 0.677- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 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 0.827 0.719 0.586- 28 1.65 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 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.572 0.660- 24 1.65 31 1.70
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.396 0.622 0.678- 117 0.94 10 1.64
95 0.565 0.336 0.699- 30 1.62 31 1.68
96 0.544 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.161 0.649 0.623- 114 0.98 10 1.64
100 0.738 0.446 0.761- 115 0.97 31 1.70
101 0.508 0.587 0.770- 116 0.94 31 1.74
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.232 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.656- 99 0.98
115 0.815 0.507 0.767- 100 0.97
116 0.537 0.570 0.808- 101 0.94
117 0.370 0.681 0.708- 94 0.94
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
0.304028510 0.089248270 0.609325990
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341123440 0.349658440 0.537139120
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.320597120 0.598126570 0.616387870
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340500370 0.840876230 0.538870950
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812841020 0.121958390 0.616680880
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832831590 0.353511340 0.536199280
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816487450 0.657007300 0.652476780
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835971800 0.856352110 0.545108610
0.964449640 0.388328720 0.650551310
0.544605310 0.215554810 0.652304190
0.603321020 0.497456110 0.719712270
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306114200 0.188120630 0.552719040
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354875300 0.442227060 0.595971320
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192835440 0.406197250 0.514296230
0.261885800 0.073200270 0.356510000
0.151118040 0.074474740 0.637008490
0.008559350 0.147641230 0.336342060
0.896066410 0.231180720 0.657742480
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375205800 0.687264580 0.561038520
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372720620 0.943276880 0.591955240
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181825960 0.867140470 0.519709480
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.932080100 0.544043560 0.677498150
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781882970 0.200231480 0.555795700
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915993540 0.429711850 0.586155190
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700836590 0.436853600 0.514598580
0.753356380 0.100451130 0.360046030
0.668159480 0.096060070 0.651310460
0.502812360 0.188906410 0.338139770
0.394134870 0.147916520 0.663035840
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826617410 0.718994170 0.586326970
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885666640 0.978340800 0.593380380
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688373600 0.908280370 0.519342820
0.770772090 0.624976230 0.359995680
0.671169920 0.572200130 0.660352180
0.514737690 0.684396840 0.334435130
0.396467390 0.622314870 0.678282760
0.565178420 0.336449080 0.699074100
0.544051920 0.275201350 0.586446070
0.830899400 0.781683660 0.699196130
0.121141290 0.365144930 0.672280720
0.161308690 0.649367780 0.622786720
0.738233870 0.446355450 0.760564270
0.507587980 0.586788470 0.770179470
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
0.614108710 0.231702700 0.562394790
0.081479520 0.017384690 0.618576790
0.769452070 0.859593790 0.695304030
0.146519880 0.267863160 0.673222310
0.110169310 0.616168710 0.655951000
0.815030440 0.506846510 0.767396560
0.537128790 0.570074840 0.807576480
0.370247300 0.681331110 0.707974710
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
0.30402851 0.08924827 0.60932599
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34112344 0.34965844 0.53713912
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.32059712 0.59812657 0.61638787
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34050037 0.84087623 0.53887095
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81284102 0.12195839 0.61668088
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83283159 0.35351134 0.53619928
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81648745 0.65700730 0.65247678
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83597180 0.85635211 0.54510861
0.96444964 0.38832872 0.65055131
0.54460531 0.21555481 0.65230419
0.60332102 0.49745611 0.71971227
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30611420 0.18812063 0.55271904
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35487530 0.44222706 0.59597132
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19283544 0.40619725 0.51429623
0.26188580 0.07320027 0.35651000
0.15111804 0.07447474 0.63700849
0.00855935 0.14764123 0.33634206
0.89606641 0.23118072 0.65774248
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37520580 0.68726458 0.56103852
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37272062 0.94327688 0.59195524
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18182596 0.86714047 0.51970948
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93208010 0.54404356 0.67749815
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78188297 0.20023148 0.55579570
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91599354 0.42971185 0.58615519
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70083659 0.43685360 0.51459858
0.75335638 0.10045113 0.36004603
0.66815948 0.09606007 0.65131046
0.50281236 0.18890641 0.33813977
0.39413487 0.14791652 0.66303584
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82661741 0.71899417 0.58632697
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88566664 0.97834080 0.59338038
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68837360 0.90828037 0.51934282
0.77077209 0.62497623 0.35999568
0.67116992 0.57220013 0.66035218
0.51473769 0.68439684 0.33443513
0.39646739 0.62231487 0.67828276
0.56517842 0.33644908 0.69907410
0.54405192 0.27520135 0.58644607
0.83089940 0.78168366 0.69919613
0.12114129 0.36514493 0.67228072
0.16130869 0.64936778 0.62278672
0.73823387 0.44635545 0.76056427
0.50758798 0.58678847 0.77017947
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
0.61410871 0.23170270 0.56239479
0.08147952 0.01738469 0.61857679
0.76945207 0.85959379 0.69530403
0.14651988 0.26786316 0.67322231
0.11016931 0.61616871 0.65595100
0.81503044 0.50684651 0.76739656
0.53712879 0.57007484 0.80757648
0.37024730 0.68133111 0.70797471
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96255109 0.86966370 14.27509431
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32401596 3.40718373 12.58392342
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.12400093 5.82833670 14.44053777
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31794457 8.19376707 12.62449618
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92058301 1.18840158 14.44740232
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11537752 3.44472762 12.56190515
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95611499 6.40208937 15.28601721
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14597673 8.34456899 12.77063008
9.39790592 3.78399931 15.24090791
5.30680841 2.10043505 15.28197383
5.87895308 4.84737152 16.86118875
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98287472 1.83310762 12.94892480
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45801848 4.30920199 13.96222537
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87905023 3.95811599 12.04876750
2.55189904 0.71328685 8.35220220
1.47254254 0.72570570 14.92363106
0.08340505 1.43866339 7.87971415
8.73155784 2.25269891 15.40938034
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65612538 6.69692599 13.14383091
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63190899 9.19159177 13.86813794
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77177034 8.44969422 12.17558739
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08248676 5.30133454 15.87220986
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61891786 1.95111962 13.02100380
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92573417 4.18724977 13.73225622
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82917600 4.25684127 12.05585086
7.34094564 0.97882796 8.43504318
6.51075978 0.93604006 15.25869304
4.89956454 1.84076451 7.92183033
3.84057630 1.44134590 15.53339149
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05482456 7.00610927 13.73628063
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63021915 9.53326582 13.90152566
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70773264 8.85057457 12.16699740
7.51064989 6.08996838 8.43386359
6.54009447 5.57570117 15.47051956
5.01576877 6.66898182 7.83503921
3.86330512 6.06403523 15.89059145
5.50727938 3.27846750 16.37768431
5.30141601 2.68165002 13.73907087
8.09654964 7.61697572 16.38054319
1.18043949 3.55808904 15.74997758
1.57184349 6.32764745 14.59044798
7.19358706 4.34943034 17.81825634
4.94609971 5.71785462 18.04351817
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
5.98407179 2.25778525 13.17560517
0.79396252 0.16940198 14.49181909
7.49778719 8.37615696 16.28936032
1.42773660 2.61014435 15.77203685
1.07352501 6.00414508 15.36741012
7.94191742 4.93887458 17.97832104
5.23395481 5.55499166 18.91964335
3.60780817 6.63910836 16.58620495
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4232099E+04 (-0.2385809E+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 = 46054.02805652
-Hartree energ DENC = -76167.70357836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55524650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02321464
eigenvalues EBANDS = -1926.86346177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.09939393 eV
energy without entropy = 4232.07617929 energy(sigma->0) = 4232.09165572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4658201E+04 (-0.4558791E+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 = 46054.02805652
-Hartree energ DENC = -76167.70357836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55524650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02156037
eigenvalues EBANDS = -6585.06312357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.10192214 eV
energy without entropy = -426.12348251 energy(sigma->0) = -426.10910893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161784E+03 (-0.5139163E+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 = 46054.02805652
-Hartree energ DENC = -76167.70357836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55524650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02160072
eigenvalues EBANDS = -7101.24153541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.28029362 eV
energy without entropy = -942.30189434 energy(sigma->0) = -942.28749386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1238352E+02 (-0.1233808E+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 = 46054.02805652
-Hartree energ DENC = -76167.70357836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55524650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02280738
eigenvalues EBANDS = -7113.62625772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.66380928 eV
energy without entropy = -954.68661666 energy(sigma->0) = -954.67141174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4075280E+00 (-0.4069992E+00)
number of electron 560.0000388 magnetization
augmentation part 51.8938776 magnetization
Broyden mixing:
rms(total) = 0.81013E+01 rms(broyden)= 0.80957E+01
rms(prec ) = 0.84143E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -76167.70357836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55524650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02246418
eigenvalues EBANDS = -7114.03344255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.07133731 eV
energy without entropy = -955.09380149 energy(sigma->0) = -955.07882537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081110E+03 (-0.4712650E+02)
number of electron 560.0000326 magnetization
augmentation part 42.2330710 magnetization
Broyden mixing:
rms(total) = 0.37503E+01 rms(broyden)= 0.37480E+01
rms(prec ) = 0.37834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
1.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -77484.64615364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.41486750
PAW double counting = 45758.32177946 -45361.64065178
entropy T*S EENTRO = 0.01249407
eigenvalues EBANDS = -5749.16793304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96036992 eV
energy without entropy = -846.97286399 energy(sigma->0) = -846.96453461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4700757E+00 (-0.1438726E+01)
number of electron 560.0000324 magnetization
augmentation part 41.5576287 magnetization
Broyden mixing:
rms(total) = 0.14584E+01 rms(broyden)= 0.14582E+01
rms(prec ) = 0.14871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
1.2739 1.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -77699.88988650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.39522261
PAW double counting = 65172.41742724 -64775.37489780
entropy T*S EENTRO = 0.01190980
eigenvalues EBANDS = -5544.79529704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49029418 eV
energy without entropy = -846.50220398 energy(sigma->0) = -846.49426411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3624348E+00 (-0.9353975E-01)
number of electron 560.0000325 magnetization
augmentation part 41.7680347 magnetization
Broyden mixing:
rms(total) = 0.59879E+00 rms(broyden)= 0.59877E+00
rms(prec ) = 0.61704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
1.0851 1.0851 2.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -77806.05619535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.33222828
PAW double counting = 75016.88415421 -74619.88659744
entropy T*S EENTRO = 0.01229247
eigenvalues EBANDS = -5442.15896910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12785943 eV
energy without entropy = -846.14015190 energy(sigma->0) = -846.13195692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7700322E-01 (-0.4289410E-01)
number of electron 560.0000325 magnetization
augmentation part 41.6951646 magnetization
Broyden mixing:
rms(total) = 0.87182E-01 rms(broyden)= 0.87139E-01
rms(prec ) = 0.10060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.5167 1.0371 1.0371 1.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -77943.67293386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27962900
PAW double counting = 82869.19808141 -82472.76332175
entropy T*S EENTRO = 0.01249567
eigenvalues EBANDS = -5309.85003418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05085620 eV
energy without entropy = -846.06335187 energy(sigma->0) = -846.05502143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6555586E-02 (-0.6728953E-02)
number of electron 560.0000325 magnetization
augmentation part 41.6529916 magnetization
Broyden mixing:
rms(total) = 0.56552E-01 rms(broyden)= 0.56522E-01
rms(prec ) = 0.68192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
2.5568 1.7053 1.0272 1.0272 0.6989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -77972.25990766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82393990
PAW double counting = 82375.70179955 -81979.22941156
entropy T*S EENTRO = 0.01259547
eigenvalues EBANDS = -5281.83854382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04430062 eV
energy without entropy = -846.05689609 energy(sigma->0) = -846.04849911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7546980E-02 (-0.7074368E-03)
number of electron 560.0000325 magnetization
augmentation part 41.6659999 magnetization
Broyden mixing:
rms(total) = 0.30565E-01 rms(broyden)= 0.30560E-01
rms(prec ) = 0.43322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
2.4860 2.3171 1.0213 1.0213 1.0362 1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -77988.53827183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96356844
PAW double counting = 82157.39627062 -81760.83319115
entropy T*S EENTRO = 0.01315160
eigenvalues EBANDS = -5265.78350882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03675364 eV
energy without entropy = -846.04990524 energy(sigma->0) = -846.04113750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.7053316E-02 (-0.7483204E-03)
number of electron 560.0000325 magnetization
augmentation part 41.6671774 magnetization
Broyden mixing:
rms(total) = 0.13188E-01 rms(broyden)= 0.13169E-01
rms(prec ) = 0.25033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
2.9426 2.5056 1.1634 1.1634 0.9306 0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78012.28036759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11629925
PAW double counting = 81841.56859423 -81444.93490555
entropy T*S EENTRO = 0.01527544
eigenvalues EBANDS = -5242.25982362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02970032 eV
energy without entropy = -846.04497576 energy(sigma->0) = -846.03479214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1510816E-02 (-0.6314301E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6727578 magnetization
Broyden mixing:
rms(total) = 0.18986E-01 rms(broyden)= 0.18931E-01
rms(prec ) = 0.25170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.9408 2.5075 1.1635 1.1635 0.9343 0.9286 0.9286 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78031.36556104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20757197
PAW double counting = 81768.37515178 -81371.69553148
entropy T*S EENTRO = 0.02132322
eigenvalues EBANDS = -5223.31637147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02818951 eV
energy without entropy = -846.04951273 energy(sigma->0) = -846.03529725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5748959E-04 (-0.3631354E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6723118 magnetization
Broyden mixing:
rms(total) = 0.24162E-01 rms(broyden)= 0.24119E-01
rms(prec ) = 0.30834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.9183 2.5152 1.1535 1.1535 0.9878 0.9293 0.9293 0.7090 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78033.90904776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21340208
PAW double counting = 81782.59660680 -81385.91893645
entropy T*S EENTRO = 0.02614702
eigenvalues EBANDS = -5220.78153122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02813202 eV
energy without entropy = -846.05427903 energy(sigma->0) = -846.03684769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1191470E-02 (-0.8477849E-04)
number of electron 560.0000326 magnetization
augmentation part 41.6721710 magnetization
Broyden mixing:
rms(total) = 0.23107E-01 rms(broyden)= 0.23106E-01
rms(prec ) = 0.28876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
3.0940 2.5420 1.0626 1.0626 1.1720 1.1720 0.8462 1.0001 1.0001 0.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78036.20748281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21220677
PAW double counting = 81793.11297724 -81396.44479138
entropy T*S EENTRO = 0.02442372
eigenvalues EBANDS = -5218.47188455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02932349 eV
energy without entropy = -846.05374721 energy(sigma->0) = -846.03746473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) :-0.2775687E-02 (-0.1634657E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6697425 magnetization
Broyden mixing:
rms(total) = 0.21379E-01 rms(broyden)= 0.21331E-01
rms(prec ) = 0.24412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
3.2860 2.5442 1.4779 1.1385 1.1385 1.1105 0.9315 0.8505 0.9038 0.9038
0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78041.98525362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23949535
PAW double counting = 81790.99948149 -81394.34346207
entropy T*S EENTRO = 0.01812857
eigenvalues EBANDS = -5212.70571641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03209917 eV
energy without entropy = -846.05022774 energy(sigma->0) = -846.03814203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3007833E-02 (-0.1564662E-03)
number of electron 560.0000325 magnetization
augmentation part 41.6695008 magnetization
Broyden mixing:
rms(total) = 0.18115E-01 rms(broyden)= 0.18093E-01
rms(prec ) = 0.20133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
3.7618 2.5590 2.3700 0.7648 1.1515 1.1515 1.0409 1.0409 1.0581 1.0581
0.9238 0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78047.25581509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25550018
PAW double counting = 81832.53978000 -81435.88379433
entropy T*S EENTRO = 0.01511912
eigenvalues EBANDS = -5207.45112441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03510701 eV
energy without entropy = -846.05022612 energy(sigma->0) = -846.04014671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.4169737E-02 (-0.1228709E-03)
number of electron 560.0000325 magnetization
augmentation part 41.6677557 magnetization
Broyden mixing:
rms(total) = 0.14621E-01 rms(broyden)= 0.14610E-01
rms(prec ) = 0.16090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
4.8109 2.7325 2.4649 0.7742 1.2564 1.2564 1.0523 1.0523 1.1845 1.0860
0.9374 0.9374 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78052.31273500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27171345
PAW double counting = 81889.25086278 -81492.60102770
entropy T*S EENTRO = 0.01281927
eigenvalues EBANDS = -5202.40613706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03927674 eV
energy without entropy = -846.05209602 energy(sigma->0) = -846.04354983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) :-0.3707010E-02 (-0.2475545E-03)
number of electron 560.0000325 magnetization
augmentation part 41.6669909 magnetization
Broyden mixing:
rms(total) = 0.18542E-01 rms(broyden)= 0.18539E-01
rms(prec ) = 0.20558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
4.9542 2.7557 2.4781 1.2499 1.2499 1.0418 1.0418 1.1201 1.1201 0.8986
0.9095 0.9095 0.7612 0.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78053.19057492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27299740
PAW double counting = 81888.84812589 -81492.19934773
entropy T*S EENTRO = 0.01181497
eigenvalues EBANDS = -5201.53122686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04298375 eV
energy without entropy = -846.05479872 energy(sigma->0) = -846.04692207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4319769E-03 (-0.1550098E-03)
number of electron 560.0000325 magnetization
augmentation part 41.6671870 magnetization
Broyden mixing:
rms(total) = 0.17889E-01 rms(broyden)= 0.17888E-01
rms(prec ) = 0.19805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
4.9460 2.7495 2.4729 1.2438 1.2438 1.0620 1.0620 1.1124 1.1124 0.9125
0.9030 0.9030 0.7530 0.6172 0.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78053.88152469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27558871
PAW double counting = 81895.16159386 -81498.51173282
entropy T*S EENTRO = 0.01193933
eigenvalues EBANDS = -5200.84364368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04255178 eV
energy without entropy = -846.05449111 energy(sigma->0) = -846.04653155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.6099726E-05 (-0.5404849E-05)
number of electron 560.0000325 magnetization
augmentation part 41.6671870 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.02805652
-Hartree energ DENC = -78053.88830902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27558764
PAW double counting = 81894.79958676 -81498.14971190
entropy T*S EENTRO = 0.01194222
eigenvalues EBANDS = -5200.83688108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04255788 eV
energy without entropy = -846.05450010 energy(sigma->0) = -846.04653862
--------------------------------------------------------------------------------------------------------
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 -90.1800 2 -90.2326 3 -90.0500 4 -90.0110 5 -89.9371
6 -90.2186 7 -90.2709 8 -90.0876 9 -90.1822 10 -89.8300
11 -89.9887 12 -90.2422 13 -90.2072 14 -90.0191 15 -90.3132
16 -90.2117 17 -90.8971 18 -90.0261 19 -90.1978 20 -90.1886
21 -90.1934 22 -90.1100 23 -90.1143 24 -90.4157 25 -90.0080
26 -90.3708 27 -90.1860 28 -90.9883 29 -90.5504 30 -90.3067
31 -90.5138 32 -75.5346 33 -76.1441 34 -76.1156 35 -75.9174
36 -76.5486 37 -75.9792 38 -76.1113 39 -75.6056 40 -76.0906
41 -76.0905 42 -76.0958 43 -75.6384 44 -76.0957 45 -76.1568
46 -76.1031 47 -76.4031 48 -75.5615 49 -75.8924 50 -76.0706
51 -75.7735 52 -76.5297 53 -76.0815 54 -76.1244 55 -76.0455
56 -76.0801 57 -76.1034 58 -76.0779 59 -76.1444 60 -76.0354
61 -76.0033 62 -76.1923 63 -75.5655 64 -76.3207 65 -76.1004
66 -76.6484 67 -76.5975 68 -76.2590 69 -76.0800 70 -76.3137
71 -76.1007 72 -76.1499 73 -76.0812 74 -76.3034 75 -76.1633
76 -76.4818 77 -76.1909 78 -76.1194 79 -75.5944 80 -75.9456
81 -76.0629 82 -76.3035 83 -76.5926 84 -76.0753 85 -76.1208
86 -76.6793 87 -76.0812 88 -76.3267 89 -76.0663 90 -76.2264
91 -76.0803 92 -75.7883 93 -76.0979 94 -76.2816 95 -75.9233
96 -76.1152 97 -76.0680 98 -76.0601 99 -75.5999 100 -75.1419
101 -75.9184 102 -39.0157 103 -40.7694 104 -39.0547 105 -40.7412
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.785 37.382 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57483.73007 57620.30178-69050.19256 -7.29511 318.44916 -196.04553
Hartree 67618.11654 67361.12928-56912.46753 23.77327 306.18055 -92.43078
E(xc) -2610.45554 -2608.43602 -2610.08138 0.83475 -0.06077 -0.41218
Local ************************118074.66440 5.39653 -626.61640 249.36465
n-local -805.28850 -796.82277 -781.18026 -9.66432 -1.22341 -2.97103
augment 337.49709 330.94577 328.86372 -0.17648 0.23355 2.81532
Kinetic 10561.20738 10457.33595 10422.68083 -5.19703 2.16785 42.10175
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4695520 -29.8281265 -44.1155946 7.6716105 -0.8694606 2.4222134
in kB -13.3025403 -21.4834586 -31.7738880 5.5254133 -0.6262217 1.7445789
external PRESSURE = -22.1866290 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.425E+01 0.105E+02 0.739E+02 -.382E+01 -.974E+01 -.736E+02 -.445E+00 -.712E+00 -.103E+00 -.261E-02 -.956E-02 -.236E-01
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-----------------------------------------------------------------------------------------------
-.874E+02 -.881E+02 0.427E+02 0.711E-13 0.327E-12 -.654E-12 0.871E+02 0.883E+02 -.444E+02 0.331E+00 -.232E+00 0.176E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.011247 0.075740 0.190684
3.58959 1.21708 7.20073 -0.062598 -0.053276 0.042564
2.96255 0.86966 14.27509 -0.055459 -0.038673 -0.084241
0.92656 3.88259 3.51145 -0.011211 -0.030315 0.067153
0.85831 3.73111 10.84176 -0.149727 0.376505 -0.450859
3.37277 3.62283 5.36114 -0.001789 0.012678 0.025054
3.32402 3.40718 12.58392 0.052232 0.310073 0.359332
1.20356 6.15965 8.95365 -0.092628 -0.182363 0.297531
3.64701 6.09212 7.18926 -0.000072 0.004249 0.146910
3.12400 5.82834 14.44054 -0.321232 0.109708 -0.543614
1.05408 8.74028 3.43899 0.001477 0.007831 0.065920
0.80825 8.54511 10.86511 0.265236 -0.127248 0.019522
3.45220 8.50379 5.35799 -0.012934 -0.031447 0.019961
3.31794 8.19377 12.62450 0.035808 -0.264608 0.073315
6.03615 1.69686 9.06506 0.030761 -0.039662 -0.088227
8.42030 0.97298 7.22532 0.067822 -0.016173 0.013131
7.92058 1.18840 14.44740 0.056872 0.012316 -0.019671
5.76205 3.60490 3.48479 0.046520 -0.015714 0.100806
5.79472 4.14746 10.80471 -0.220877 0.827343 -0.142794
8.20043 3.39586 5.38124 0.029893 0.033281 0.022812
8.11538 3.44473 12.56191 -0.044263 0.031469 -0.001643
6.10805 6.62384 9.02796 -0.067309 -0.059582 0.224065
8.48264 5.90085 7.15209 0.042875 0.033264 0.125466
7.95611 6.40209 15.28602 -0.439578 -0.205524 0.126499
5.83325 8.48218 3.46283 0.039789 0.003801 0.105814
5.69748 9.02149 10.85720 0.376959 -0.667159 0.689381
8.29882 8.29484 5.30974 0.007343 0.004884 0.010192
8.14598 8.34457 12.77063 -0.041444 -0.000811 0.025576
9.39791 3.78400 15.24091 -0.026198 0.047152 0.115498
5.30681 2.10044 15.28197 -0.028713 0.632931 0.426919
5.87895 4.84737 16.86119 1.295684 -0.552469 0.612020
0.64439 0.17696 2.42622 -0.009061 -0.002331 -0.012724
0.74100 0.30869 10.27768 -0.121643 0.038264 -0.134522
2.88448 2.37469 6.29324 -0.002770 0.035486 -0.017768
2.98287 1.83311 12.94892 -0.007700 0.029516 0.022377
1.45151 2.64674 2.52576 0.008634 0.031500 -0.028836
1.46876 2.72366 9.72716 -0.020765 -0.159500 -0.131566
4.02164 4.79926 6.28100 0.018971 -0.101669 -0.057080
3.45802 4.30920 13.96223 0.027066 0.078922 0.104227
4.47974 3.03892 4.31776 0.046705 -0.019069 -0.043918
4.31661 3.68215 11.26569 -0.479523 -0.668507 1.338343
2.11706 4.27240 4.55941 -0.058816 0.021698 -0.033831
1.87905 3.95812 12.04877 0.018199 0.006480 0.006605
2.55190 0.71329 8.35220 0.048888 -0.003395 -0.066297
1.47254 0.72571 14.92363 -0.039544 -0.023948 -0.009779
0.08341 1.43866 7.87971 -0.050833 0.020606 -0.081744
8.73156 2.25270 15.40938 0.003380 -0.004725 -0.004960
0.44175 5.09899 2.57529 -0.005761 0.003345 -0.008092
0.63773 5.16482 10.10864 -0.215215 0.138537 -0.419417
2.95125 7.26048 6.28911 -0.018386 0.074259 -0.060185
3.65613 6.69693 13.14383 -0.010101 0.158850 0.236839
1.56248 7.45987 2.50371 0.007166 -0.013453 -0.025440
1.35048 7.61258 9.66019 -0.029574 0.081621 -0.015386
4.05657 9.69745 6.29069 0.020793 -0.055022 -0.031892
3.63191 9.19159 13.86814 -0.006203 0.037838 0.024943
4.59099 7.91576 4.35308 0.042353 0.002783 -0.026213
4.23281 8.50859 11.33557 0.397176 0.215438 -0.455377
2.22236 9.13945 4.50719 -0.045536 0.022839 -0.028434
1.77177 8.44969 12.17559 -0.031431 0.005807 -0.015710
2.64685 5.65476 8.40204 0.066675 0.022699 -0.109798
0.22681 6.28753 7.66557 -0.030718 0.054208 -0.110711
9.08249 5.30133 15.87221 -0.007431 0.011399 -0.000304
5.38392 9.65427 2.45359 0.013811 -0.010019 -0.025591
5.55520 0.81078 10.34841 0.090504 -0.029631 0.180257
7.91224 1.92803 6.01403 -0.027429 0.048032 -0.013342
7.61892 1.95112 13.02100 0.002681 -0.047363 0.025114
6.28554 2.33641 2.54176 -0.009076 0.015185 -0.029024
6.36658 3.19261 9.61539 0.066396 -0.087935 0.115956
8.51294 4.36385 6.64820 -0.006320 -0.115521 -0.087991
8.92573 4.18725 13.73226 0.021211 0.022270 -0.002177
9.44878 3.23774 4.36018 0.082108 -0.024398 -0.050700
9.16950 3.21020 11.41731 1.198882 -0.300078 -1.853658
6.92645 3.97821 4.56292 -0.074992 0.019315 -0.040129
6.82918 4.25684 12.05585 -0.024984 0.011366 -0.033701
7.34095 0.97883 8.43504 -0.062864 0.020892 0.019512
6.51076 0.93604 15.25869 -0.086436 0.037215 0.038702
4.89956 1.84076 7.92183 0.033016 0.005034 0.021675
3.84058 1.44135 15.53339 0.096774 -0.026385 0.032592
5.34721 4.79373 2.48188 -0.003496 0.013468 -0.047930
5.67529 5.67096 10.26805 -0.174255 0.069870 -0.379694
7.99725 6.80777 5.89551 -0.033584 0.058894 -0.050473
8.05482 7.00611 13.73628 0.018269 -0.040692 0.042067
6.32564 7.19929 2.52386 0.006981 0.004472 -0.030016
6.26555 8.12359 9.63228 -0.004373 0.083553 -0.126613
8.61515 9.23336 6.60173 0.012146 -0.055993 -0.037244
8.63022 9.53327 13.90153 -0.015650 0.082735 0.029815
9.54610 8.16156 4.28925 0.086224 -0.020522 -0.037644
9.07397 8.10290 11.39116 -0.744523 0.244109 1.718173
7.02883 8.89158 4.49465 -0.086926 0.049806 -0.057525
6.70773 8.85057 12.16700 -0.034232 0.018230 -0.033126
7.51065 6.08997 8.43386 0.007720 -0.018004 -0.066616
6.54009 5.57570 15.47052 -0.730895 0.148738 0.873844
5.01577 6.66898 7.83504 -0.031376 0.014748 -0.105959
3.86331 6.06404 15.89059 0.994484 -1.648854 -1.909494
5.50728 3.27847 16.37768 -0.557834 0.854005 0.079360
5.30142 2.68165 13.73907 -0.070157 -0.016719 -0.001043
8.09655 7.61698 16.38054 0.074230 -0.007594 0.025747
1.18044 3.55809 15.74998 -0.037046 0.030932 -0.032051
1.57184 6.32765 14.59045 0.041595 -0.055287 0.084485
7.19359 4.34943 17.81826 -0.618492 0.079215 -0.158837
4.94610 5.71785 18.04352 -0.058752 -0.469844 -3.374181
0.95210 1.12076 2.52247 0.000278 -0.022032 -0.005875
1.89314 2.93082 1.70904 0.004809 -0.018356 0.012026
0.88183 5.99330 2.57623 0.005552 -0.000355 0.001064
1.99364 7.70856 1.66965 -0.002868 -0.011964 0.028205
5.71907 0.84666 2.54068 0.003019 -0.017548 -0.020567
6.66177 2.60193 1.68657 0.003110 -0.014051 0.015337
5.72170 5.71592 2.54705 0.012456 0.009853 0.000789
6.71525 7.45201 1.67072 0.007749 -0.017204 0.023771
5.98407 2.25779 13.17561 0.029721 -0.030354 -0.049467
0.79396 0.16940 14.49182 -0.003535 0.007037 0.004054
7.49779 8.37616 16.28936 -0.012441 0.031479 -0.008955
1.42774 2.61014 15.77204 0.013434 -0.026891 -0.002537
1.07353 6.00415 15.36741 -0.074477 0.050555 -0.033736
7.94192 4.93887 17.97832 0.078060 0.333166 -0.020300
5.23395 5.55499 18.91964 0.901519 -0.516043 1.778663
3.60781 6.63911 16.58620 -0.596708 1.006787 1.196565
-----------------------------------------------------------------------------------
total drift: 0.011321 0.001313 0.061306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0425578758 eV
energy without entropy= -846.0545000983 energy(sigma->0) = -846.04653862
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.465 1.989
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.970 0.488 2.082
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.995 0.523 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.930 0.454 2.001
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.435 1.930
29 0.622 0.949 0.467 2.037
30 0.624 0.967 0.488 2.079
31 0.598 0.845 0.381 1.824
32 1.239 2.974 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.981 0.006 4.223
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.233
39 1.234 2.989 0.006 4.229
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.009 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.221
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.239 2.980 0.006 4.226
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.008 4.223
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.966 0.004 4.199
83 1.238 2.973 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.240 2.944 0.006 4.189
93 1.231 3.007 0.005 4.242
94 1.233 2.999 0.010 4.242
95 1.227 2.977 0.004 4.208
96 1.247 2.980 0.011 4.237
97 1.243 2.956 0.011 4.210
98 1.246 2.955 0.011 4.212
99 1.245 2.959 0.011 4.215
100 1.243 2.934 0.010 4.188
101 1.248 2.934 0.011 4.193
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 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 0.149 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.166 0.007 0.001 0.173
117 0.160 0.007 0.001 0.167
--------------------------------------------------
tot 108.12 239.11 15.99 363.22
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 1052.478
User time (sec): 876.565
System time (sec): 175.913
Elapsed time (sec): 1052.629
Maximum memory used (kb): 943044.
Average memory used (kb): N/A
Minor page faults: 309546
Major page faults: 0
Voluntary context switches: 21026