./iterations/neb0_image08_iter45_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 10:41:35
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 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 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.351 0.537- 39 1.63 43 1.64 35 1.65 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 0.317 0.597 0.614- 39 1.62 94 1.62 99 1.63 51 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 88 1.63 59 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 0.812 0.123 0.617- 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 1.57 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 0.812 0.657 0.653- 92 1.63 97 1.65 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.609 0.495 0.721- 95 1.64 92 1.65 100 1.66 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.64 7 1.65
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 0.354 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.67
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.374 0.689 0.561- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.867 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.925 0.541 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.104 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.581 0.665- 24 1.63 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.673- 117 0.98 10 1.62
95 0.552 0.346 0.698- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.99 30 1.66
97 0.833 0.783 0.700- 112 0.97 24 1.65
98 0.120 0.366 0.672- 113 0.98 29 1.62
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.580 0.765- 116 0.98 31 1.67
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.230 0.563- 96 0.99
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.269 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.518 0.768- 100 0.97
116 0.536 0.573 0.804- 101 0.98
117 0.370 0.668 0.706- 94 0.98
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
0.303731820 0.089694700 0.609430230
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341724220 0.350998230 0.537401110
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316658980 0.597288590 0.614392580
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340369890 0.841627070 0.538744480
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811543000 0.123224340 0.617228500
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832650600 0.353889110 0.536152070
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811981110 0.657428360 0.653458040
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835147860 0.856240600 0.545300340
0.963754810 0.388153580 0.650670200
0.541260400 0.222924640 0.652827020
0.608617240 0.495065320 0.720616450
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305010850 0.189853760 0.553183940
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354496800 0.442172050 0.595419530
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192683050 0.406531170 0.514387090
0.261885800 0.073200270 0.356510000
0.150845530 0.074028690 0.637082180
0.008559350 0.147641230 0.336342060
0.896007670 0.231798850 0.658181980
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374492070 0.689253330 0.561099590
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373119000 0.944823300 0.591568160
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181449390 0.866602430 0.519873840
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925308660 0.541014290 0.678370610
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781422240 0.200749830 0.556146690
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916559990 0.429868090 0.586098770
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700656320 0.437216500 0.514705030
0.753356380 0.100451130 0.360046030
0.666705630 0.104141290 0.652785800
0.502812360 0.188906410 0.338139770
0.393645210 0.148879850 0.663338310
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824493650 0.718275580 0.586919730
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.882868060 0.978692370 0.594211190
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687846790 0.908089820 0.519487940
0.770772090 0.624976230 0.359995680
0.665482750 0.580633330 0.664659140
0.514737690 0.684396840 0.334435130
0.402124360 0.615069990 0.673259660
0.552478550 0.346039780 0.698469770
0.542314810 0.276529580 0.585750770
0.832588480 0.782847880 0.699750440
0.120446490 0.366370820 0.672329570
0.158808890 0.649122500 0.623338950
0.735638610 0.451885280 0.764089870
0.504041320 0.579971920 0.764561870
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
0.613044340 0.230412230 0.562538440
0.081462060 0.016800660 0.618637850
0.769599090 0.859784180 0.695569900
0.146795050 0.269309190 0.673433790
0.109050480 0.617225410 0.656950340
0.809569810 0.518306420 0.767533640
0.536387400 0.572711840 0.804101720
0.369685670 0.668406000 0.706178650
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
0.30373182 0.08969470 0.60943023
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34172422 0.35099823 0.53740111
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31665898 0.59728859 0.61439258
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34036989 0.84162707 0.53874448
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81154300 0.12322434 0.61722850
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83265060 0.35388911 0.53615207
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81198111 0.65742836 0.65345804
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83514786 0.85624060 0.54530034
0.96375481 0.38815358 0.65067020
0.54126040 0.22292464 0.65282702
0.60861724 0.49506532 0.72061645
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30501085 0.18985376 0.55318394
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35449680 0.44217205 0.59541953
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19268305 0.40653117 0.51438709
0.26188580 0.07320027 0.35651000
0.15084553 0.07402869 0.63708218
0.00855935 0.14764123 0.33634206
0.89600767 0.23179885 0.65818198
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37449207 0.68925333 0.56109959
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37311900 0.94482330 0.59156816
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18144939 0.86660243 0.51987384
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92530866 0.54101429 0.67837061
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78142224 0.20074983 0.55614669
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91655999 0.42986809 0.58609877
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70065632 0.43721650 0.51470503
0.75335638 0.10045113 0.36004603
0.66670563 0.10414129 0.65278580
0.50281236 0.18890641 0.33813977
0.39364521 0.14887985 0.66333831
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82449365 0.71827558 0.58691973
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88286806 0.97869237 0.59421119
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68784679 0.90808982 0.51948794
0.77077209 0.62497623 0.35999568
0.66548275 0.58063333 0.66465914
0.51473769 0.68439684 0.33443513
0.40212436 0.61506999 0.67325966
0.55247855 0.34603978 0.69846977
0.54231481 0.27652958 0.58575077
0.83258848 0.78284788 0.69975044
0.12044649 0.36637082 0.67232957
0.15880889 0.64912250 0.62333895
0.73563861 0.45188528 0.76408987
0.50404132 0.57997192 0.76456187
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
0.61304434 0.23041223 0.56253844
0.08146206 0.01680066 0.61863785
0.76959909 0.85978418 0.69556990
0.14679505 0.26930919 0.67343379
0.10905048 0.61722541 0.65695034
0.80956981 0.51830642 0.76753364
0.53638740 0.57271184 0.80410172
0.36968567 0.66840600 0.70617865
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95966005 0.87401386 14.27753641
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32987015 3.42023907 12.59006124
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08562643 5.82017115 14.39379276
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31667313 8.20108349 12.62153328
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90793469 1.20073740 14.46023178
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11361389 3.44840873 12.56079913
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91220377 6.40619232 15.30900585
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13794800 8.34348240 12.77512187
9.39113527 3.78229269 15.24369323
5.27421454 2.17224903 15.29422252
5.93056114 4.82407490 16.88237159
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97212333 1.84999579 12.95981633
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45433026 4.30866595 13.94929821
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87756530 3.96136981 12.05089614
2.55189904 0.71328685 8.35220220
1.46988711 0.72135924 14.92535745
0.08340505 1.43866339 7.87971415
8.73098546 2.25872217 15.41967681
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.64917057 6.71630501 13.14526164
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63579093 9.20666058 13.85906955
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76810092 8.44445139 12.17943796
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01650368 5.27181637 15.89264957
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61442836 1.95617058 13.02922669
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93125384 4.18877223 13.73093443
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82741939 4.26037749 12.05834474
7.34094564 0.97882796 8.43504318
6.49659300 1.01478605 15.29325683
4.89956454 1.84076451 7.92183033
3.83580489 1.45073290 15.54047766
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03412996 6.99910710 13.75016762
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.60294889 9.53669163 13.92098961
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70259923 8.84871779 12.17039722
7.51064989 6.08996838 8.43386359
6.48467687 5.65787697 15.57142164
5.01576877 6.66898182 7.83503921
3.91842844 5.99343880 15.77291187
5.38352778 3.37192235 16.36352626
5.28448905 2.69459272 13.72278160
8.11300858 7.62832025 16.39352939
1.17366914 3.57003451 15.75112202
1.54748464 6.32525736 14.60338545
7.16829802 4.40331477 17.90085297
4.91153992 5.65143198 17.91191083
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
5.97370022 2.24521050 13.17897056
0.79379238 0.16371101 14.49324959
7.49921980 8.37801218 16.29558903
1.43041794 2.62423493 15.77699133
1.06262277 6.01444191 15.39082234
7.88870729 5.05054361 17.98153251
5.22673047 5.58068744 18.83823778
3.60233547 6.51316195 16.54412744
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236796E+04 (-0.2386268E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -76198.86456520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95778793
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00507610
eigenvalues EBANDS = -1929.51760190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.79618969 eV
energy without entropy = 4236.80126579 energy(sigma->0) = 4236.79788172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664798E+04 (-0.4565803E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -76198.86456520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95778793
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01007417
eigenvalues EBANDS = -6594.33045245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.00151059 eV
energy without entropy = -428.01158476 energy(sigma->0) = -428.00486865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5148132E+03 (-0.5126121E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -76198.86456520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95778793
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16771189
eigenvalues EBANDS = -7109.30132173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81474215 eV
energy without entropy = -942.98245404 energy(sigma->0) = -942.87064611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1228376E+02 (-0.1223746E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -76198.86456520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95778793
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17342121
eigenvalues EBANDS = -7121.59078760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.09849869 eV
energy without entropy = -955.27191991 energy(sigma->0) = -955.15630576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4049110E+00 (-0.4043802E+00)
number of electron 560.0000530 magnetization
augmentation part 51.8814012 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -76198.86456520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95778793
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17275105
eigenvalues EBANDS = -7121.99502841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.50340967 eV
energy without entropy = -955.67616072 energy(sigma->0) = -955.56099335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079621E+03 (-0.4711815E+02)
number of electron 560.0000443 magnetization
augmentation part 42.2431101 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -77525.29714785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78672848
PAW double counting = 45898.58484117 -45501.95131819
entropy T*S EENTRO = 0.07039684
eigenvalues EBANDS = -5747.61769175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54129176 eV
energy without entropy = -847.61168859 energy(sigma->0) = -847.56475737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6102410E+00 (-0.1477719E+01)
number of electron 560.0000441 magnetization
augmentation part 41.5587304 magnetization
Broyden mixing:
rms(total) = 0.14813E+01 rms(broyden)= 0.14810E+01
rms(prec ) = 0.15112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2789 1.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -77743.03470360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92951053
PAW double counting = 65496.05078472 -65099.09557060
entropy T*S EENTRO = 0.10812980
eigenvalues EBANDS = -5540.77210115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93105074 eV
energy without entropy = -847.03918054 energy(sigma->0) = -846.96709401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.2940314E+00 (-0.2132698E+00)
number of electron 560.0000446 magnetization
augmentation part 41.7777568 magnetization
Broyden mixing:
rms(total) = 0.60670E+00 rms(broyden)= 0.60660E+00
rms(prec ) = 0.62607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0697 1.0697 2.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -77855.06733875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00079730
PAW double counting = 75929.06831212 -75532.13111549
entropy T*S EENTRO = 0.02232963
eigenvalues EBANDS = -5432.41290369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63701934 eV
energy without entropy = -846.65934896 energy(sigma->0) = -846.64446254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.1006772E+00 (-0.7648148E-01)
number of electron 560.0000444 magnetization
augmentation part 41.7033244 magnetization
Broyden mixing:
rms(total) = 0.15146E+00 rms(broyden)= 0.15120E+00
rms(prec ) = 0.16628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
2.4773 1.1277 1.1277 0.8068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -77970.99697786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.96481349
PAW double counting = 82592.63782854 -82196.24136554
entropy T*S EENTRO = 0.04451934
eigenvalues EBANDS = -5320.82805967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53634214 eV
energy without entropy = -846.58086148 energy(sigma->0) = -846.55118192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3765904E-01 (-0.1612723E-01)
number of electron 560.0000445 magnetization
augmentation part 41.6692554 magnetization
Broyden mixing:
rms(total) = 0.10557E+00 rms(broyden)= 0.10525E+00
rms(prec ) = 0.12234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.5074 1.3187 1.0534 0.7612 0.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78002.22141131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11651616
PAW double counting = 83230.10396906 -82833.73849183
entropy T*S EENTRO = 0.09418647
eigenvalues EBANDS = -5290.73635120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49868310 eV
energy without entropy = -846.59286957 energy(sigma->0) = -846.53007859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.2046613E-01 (-0.2253184E-02)
number of electron 560.0000443 magnetization
augmentation part 41.6650835 magnetization
Broyden mixing:
rms(total) = 0.10073E+00 rms(broyden)= 0.10022E+00
rms(prec ) = 0.11823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.5198 1.5730 1.0168 0.9790 0.9790 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78016.69402885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32448197
PAW double counting = 83053.29400679 -82656.87693451
entropy T*S EENTRO = 0.13044566
eigenvalues EBANDS = -5276.53908758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47821697 eV
energy without entropy = -846.60866263 energy(sigma->0) = -846.52169885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) : 0.4019005E-02 (-0.6863765E-02)
number of electron 560.0000444 magnetization
augmentation part 41.6710838 magnetization
Broyden mixing:
rms(total) = 0.12080E+00 rms(broyden)= 0.12004E+00
rms(prec ) = 0.14391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
2.5527 1.4220 1.0595 1.0110 1.0110 0.4324 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78023.76791067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42501952
PAW double counting = 82829.39121591 -82432.91884044
entropy T*S EENTRO = 0.13253067
eigenvalues EBANDS = -5269.61911252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47419796 eV
energy without entropy = -846.60672864 energy(sigma->0) = -846.51837485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1291777E-01 (-0.1155137E-01)
number of electron 560.0000444 magnetization
augmentation part 41.6708078 magnetization
Broyden mixing:
rms(total) = 0.67060E-01 rms(broyden)= 0.66219E-01
rms(prec ) = 0.84467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
2.5381 1.7814 1.0461 1.0461 1.0167 0.9069 0.2838 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78030.84381231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50221557
PAW double counting = 82841.15990252 -82444.67750895
entropy T*S EENTRO = 0.13371073
eigenvalues EBANDS = -5262.61868730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46128019 eV
energy without entropy = -846.59499092 energy(sigma->0) = -846.50585043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.2903762E-02 (-0.5008561E-02)
number of electron 560.0000443 magnetization
augmentation part 41.6698804 magnetization
Broyden mixing:
rms(total) = 0.65487E-01 rms(broyden)= 0.64999E-01
rms(prec ) = 0.80663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
2.5690 1.6253 1.1130 1.1130 1.0604 0.6445 0.6445 0.2686 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78043.93238436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60614403
PAW double counting = 82644.63388701 -82248.11296894
entropy T*S EENTRO = 0.14047383
eigenvalues EBANDS = -5249.67642754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45837643 eV
energy without entropy = -846.59885026 energy(sigma->0) = -846.50520104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.4939483E-02 (-0.2653551E-02)
number of electron 560.0000444 magnetization
augmentation part 41.6675319 magnetization
Broyden mixing:
rms(total) = 0.28536E-01 rms(broyden)= 0.28261E-01
rms(prec ) = 0.37721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
2.5651 2.2238 1.0927 1.0927 1.0094 1.0094 0.6965 0.4295 0.2815 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78047.74984173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63837609
PAW double counting = 82644.79216350 -82248.26506561
entropy T*S EENTRO = 0.13972340
eigenvalues EBANDS = -5245.89169214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45343694 eV
energy without entropy = -846.59316035 energy(sigma->0) = -846.50001141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.1072433E-02 (-0.7641174E-03)
number of electron 560.0000443 magnetization
augmentation part 41.6664961 magnetization
Broyden mixing:
rms(total) = 0.22480E-01 rms(broyden)= 0.22445E-01
rms(prec ) = 0.31950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0715
2.6183 2.5003 1.1190 1.1190 1.0583 1.0583 0.7231 0.5838 0.4464 0.2896
0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78061.37759768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71566938
PAW double counting = 82487.41498674 -82090.84919244
entropy T*S EENTRO = 0.14358373
eigenvalues EBANDS = -5232.38271381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45236451 eV
energy without entropy = -846.59594825 energy(sigma->0) = -846.50022576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1589443E-03 (-0.4375233E-03)
number of electron 560.0000444 magnetization
augmentation part 41.6671913 magnetization
Broyden mixing:
rms(total) = 0.18475E-01 rms(broyden)= 0.18437E-01
rms(prec ) = 0.25831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.7647 2.6083 1.2729 1.2729 1.0893 1.0893 0.8166 0.8166 0.4243 0.4243
0.2767 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78069.78858444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75123884
PAW double counting = 82431.65031225 -82035.06508195
entropy T*S EENTRO = 0.14499458
eigenvalues EBANDS = -5224.02830230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45252346 eV
energy without entropy = -846.59751804 energy(sigma->0) = -846.50085498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1841806E-02 (-0.2299422E-03)
number of electron 560.0000443 magnetization
augmentation part 41.6683579 magnetization
Broyden mixing:
rms(total) = 0.21420E-01 rms(broyden)= 0.21398E-01
rms(prec ) = 0.28317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
2.8128 2.5992 1.2208 1.2208 1.2986 1.1931 0.9844 0.9844 0.4984 0.4984
0.4085 0.2791 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78077.94767854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77281073
PAW double counting = 82411.38303085 -82014.78572977
entropy T*S EENTRO = 0.14633878
eigenvalues EBANDS = -5215.90603686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45436526 eV
energy without entropy = -846.60070404 energy(sigma->0) = -846.50314485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2699884E-02 (-0.2890871E-03)
number of electron 560.0000444 magnetization
augmentation part 41.6678568 magnetization
Broyden mixing:
rms(total) = 0.11035E-01 rms(broyden)= 0.10731E-01
rms(prec ) = 0.14861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
3.2925 2.5468 1.9025 1.1277 1.1277 1.0684 1.0684 1.0238 0.7648 0.4845
0.4845 0.3935 0.2796 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78086.24214973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79480389
PAW double counting = 82454.29336747 -82057.69670187
entropy T*S EENTRO = 0.14662387
eigenvalues EBANDS = -5207.63590832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45706515 eV
energy without entropy = -846.60368901 energy(sigma->0) = -846.50593977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2511124E-02 (-0.1345818E-03)
number of electron 560.0000444 magnetization
augmentation part 41.6670873 magnetization
Broyden mixing:
rms(total) = 0.12301E-01 rms(broyden)= 0.12278E-01
rms(prec ) = 0.15827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
3.8608 2.6092 1.8703 1.3784 1.3784 1.0332 1.0332 1.0361 0.7318 0.7318
0.4782 0.4782 0.3966 0.2794 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78092.05000886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82144814
PAW double counting = 82460.61389950 -82064.01662917
entropy T*S EENTRO = 0.14760136
eigenvalues EBANDS = -5201.85878679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45957627 eV
energy without entropy = -846.60717763 energy(sigma->0) = -846.50877672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2524399E-02 (-0.1297646E-03)
number of electron 560.0000443 magnetization
augmentation part 41.6659893 magnetization
Broyden mixing:
rms(total) = 0.59082E-02 rms(broyden)= 0.57843E-02
rms(prec ) = 0.78473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
4.2743 2.6223 1.9910 1.3265 1.3265 1.0629 1.0629 1.0708 0.7007 0.7007
0.6325 0.4856 0.4856 0.2794 0.2794 0.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78096.96806764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83755182
PAW double counting = 82464.15355821 -82067.55865248
entropy T*S EENTRO = 0.14883033
eigenvalues EBANDS = -5196.95822045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46210067 eV
energy without entropy = -846.61093100 energy(sigma->0) = -846.51171078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.8217471E-03 (-0.4658383E-04)
number of electron 560.0000443 magnetization
augmentation part 41.6656188 magnetization
Broyden mixing:
rms(total) = 0.49916E-02 rms(broyden)= 0.49768E-02
rms(prec ) = 0.64900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
4.4108 2.6087 2.1623 1.2203 1.2203 1.2587 1.1448 1.1448 0.7688 0.7688
0.6621 0.6621 0.4711 0.4711 0.2794 0.2794 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78098.05324354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83805781
PAW double counting = 82469.64711165 -82073.05282045
entropy T*S EENTRO = 0.14846577
eigenvalues EBANDS = -5195.87339321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46292242 eV
energy without entropy = -846.61138818 energy(sigma->0) = -846.51241101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.8666846E-03 (-0.1314876E-04)
number of electron 560.0000444 magnetization
augmentation part 41.6664416 magnetization
Broyden mixing:
rms(total) = 0.25681E-02 rms(broyden)= 0.25614E-02
rms(prec ) = 0.34480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
5.7571 2.8210 2.5109 1.3783 1.3783 1.1932 1.1932 1.0142 1.0142 0.7904
0.7904 0.7172 0.7172 0.4746 0.4746 0.2794 0.2794 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78099.15426701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83364476
PAW double counting = 82482.47362057 -82085.88010583
entropy T*S EENTRO = 0.14827954
eigenvalues EBANDS = -5194.76786069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46378910 eV
energy without entropy = -846.61206864 energy(sigma->0) = -846.51321561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.9414379E-03 (-0.8402821E-05)
number of electron 560.0000444 magnetization
augmentation part 41.6662426 magnetization
Broyden mixing:
rms(total) = 0.17633E-02 rms(broyden)= 0.17340E-02
rms(prec ) = 0.21621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
6.3817 2.7736 2.5412 1.7100 1.2501 1.2501 1.0984 1.0984 1.0523 0.9477
0.7448 0.7448 0.7303 0.7303 0.4753 0.4753 0.2794 0.2794 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78100.61894119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83428119
PAW double counting = 82490.45277479 -82093.86203611
entropy T*S EENTRO = 0.14818247
eigenvalues EBANDS = -5193.30189124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46473054 eV
energy without entropy = -846.61291301 energy(sigma->0) = -846.51412470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.2983808E-03 (-0.3568344E-05)
number of electron 560.0000444 magnetization
augmentation part 41.6662051 magnetization
Broyden mixing:
rms(total) = 0.96740E-03 rms(broyden)= 0.96216E-03
rms(prec ) = 0.12594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
6.9051 2.7603 2.5975 2.0908 1.2620 1.2620 1.1586 1.1586 1.0658 0.7578
0.7578 0.8822 0.8822 0.7011 0.7011 0.4753 0.4753 0.2794 0.2794 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78101.05844230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83519898
PAW double counting = 82488.06943734 -82091.47843605
entropy T*S EENTRO = 0.14818951
eigenvalues EBANDS = -5192.86387596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46502892 eV
energy without entropy = -846.61321843 energy(sigma->0) = -846.51442542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1992816E-03 (-0.1280593E-05)
number of electron 560.0000444 magnetization
augmentation part 41.6662780 magnetization
Broyden mixing:
rms(total) = 0.56965E-03 rms(broyden)= 0.56779E-03
rms(prec ) = 0.71720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
7.3783 3.2045 2.4733 2.4733 1.2014 1.2014 1.2349 1.1529 1.1529 1.0273
1.0273 0.7420 0.7420 0.8050 0.8050 0.6939 0.4753 0.4753 0.2794 0.2794
0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78101.21621724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83418893
PAW double counting = 82485.97988776 -82089.38835103
entropy T*S EENTRO = 0.14807966
eigenvalues EBANDS = -5192.70571583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46522820 eV
energy without entropy = -846.61330786 energy(sigma->0) = -846.51458809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1261055E-03 (-0.8666580E-06)
number of electron 560.0000444 magnetization
augmentation part 41.6662722 magnetization
Broyden mixing:
rms(total) = 0.45409E-03 rms(broyden)= 0.45204E-03
rms(prec ) = 0.57153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
7.5813 3.3091 2.5762 2.5762 1.6416 1.2936 1.2936 1.1113 1.1113 0.7459
0.7459 1.0336 0.9427 0.9427 0.9098 0.6999 0.6999 0.4753 0.4753 0.2794
0.2794 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78101.30628370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83385435
PAW double counting = 82485.05699849 -82088.46542190
entropy T*S EENTRO = 0.14800189
eigenvalues EBANDS = -5192.61540300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46535431 eV
energy without entropy = -846.61335620 energy(sigma->0) = -846.51468827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3603141E-04 (-0.6622304E-06)
number of electron 560.0000444 magnetization
augmentation part 41.6662342 magnetization
Broyden mixing:
rms(total) = 0.40253E-03 rms(broyden)= 0.40109E-03
rms(prec ) = 0.49229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
7.5654 3.6376 2.5324 2.4466 2.4466 1.3422 1.3422 1.0406 1.0406 1.0581
1.0581 0.8975 0.8975 0.7466 0.7466 0.6944 0.6944 0.6148 0.4753 0.4753
0.2794 0.2794 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78101.35982187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83453760
PAW double counting = 82484.86707258 -82088.27531335
entropy T*S EENTRO = 0.14799365
eigenvalues EBANDS = -5192.56275850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46539034 eV
energy without entropy = -846.61338399 energy(sigma->0) = -846.51472155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1517616E-04 (-0.1772622E-06)
number of electron 560.0000444 magnetization
augmentation part 41.6662386 magnetization
Broyden mixing:
rms(total) = 0.59668E-03 rms(broyden)= 0.59583E-03
rms(prec ) = 0.77229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
7.9094 4.0767 2.6012 2.4443 2.4443 1.3097 1.3097 1.2042 1.2042 1.1001
1.1001 0.9669 0.9669 0.7485 0.7485 0.8688 0.7253 0.7253 0.7058 0.4753
0.4753 0.2794 0.2794 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78101.34057591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83436117
PAW double counting = 82485.08388231 -82088.49201196
entropy T*S EENTRO = 0.14795395
eigenvalues EBANDS = -5192.58191462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46540551 eV
energy without entropy = -846.61335946 energy(sigma->0) = -846.51472350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5551112E-05 (-0.1557176E-06)
number of electron 560.0000444 magnetization
augmentation part 41.6662386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.16572856
-Hartree energ DENC = -78101.34640171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83457328
PAW double counting = 82484.92703315 -82088.33515279
entropy T*S EENTRO = 0.14796224
eigenvalues EBANDS = -5192.57632479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46541106 eV
energy without entropy = -846.61337331 energy(sigma->0) = -846.51473181
--------------------------------------------------------------------------------------------------------
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 -90.1044 2 -90.1156 3 -90.1306 4 -89.9172 5 -89.9681
6 -90.1058 7 -90.2561 8 -90.0449 9 -90.0666 10 -89.6206
11 -89.9169 12 -90.2446 13 -90.1036 14 -90.0300 15 -90.2286
16 -90.0752 17 -90.9766 18 -89.9208 19 -90.1872 20 -90.0730
21 -90.2566 22 -90.0185 23 -89.9973 24 -90.5399 25 -89.9219
26 -90.3535 27 -90.0841 28 -91.0978 29 -90.6013 30 -90.4547
31 -90.1846 32 -75.4709 33 -76.1122 34 -75.9886 35 -76.0276
36 -76.4643 37 -75.9477 38 -75.9814 39 -75.6457 40 -75.9855
41 -76.1027 42 -76.0063 43 -75.7277 44 -75.9782 45 -76.2518
46 -75.9520 47 -76.5218 48 -75.4528 49 -75.9351 50 -75.9421
51 -75.8566 52 -76.4513 53 -76.0606 54 -76.0003 55 -76.1249
56 -75.9926 57 -76.1119 58 -76.0024 59 -76.1699 60 -75.9385
61 -75.9071 62 -76.3284 63 -75.4594 64 -76.2773 65 -75.9490
66 -76.7185 67 -76.4963 68 -76.2091 69 -75.9461 70 -76.3766
71 -76.0043 72 -76.1968 73 -75.9979 74 -76.3438 75 -76.0212
76 -76.4844 77 -76.0699 78 -76.1638 79 -75.4569 80 -75.8836
81 -75.9279 82 -76.3626 83 -76.5016 84 -76.0020 85 -75.9776
86 -76.7476 87 -76.0139 88 -76.3518 89 -76.0101 90 -76.2618
91 -75.9506 92 -75.9984 93 -75.9656 94 -75.8154 95 -76.2705
96 -76.2446 97 -76.1246 98 -76.1596 99 -75.7208 100 -75.7665
101 -75.9756 102 -38.9502 103 -40.6944 104 -38.9633 105 -40.6741
106 -38.9322 107 -40.7201 108 -38.9502 109 -40.7272 110 -40.1928
111 -40.2426 112 -40.3840 113 -40.0301 114 -39.8586 115 -40.0809
116 -40.1160 117 -39.8686
E-fermi : -2.3020 XC(G=0): -6.1305 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2016 2.00000
2 -21.6880 2.00000
3 -21.6219 2.00000
4 -21.5207 2.00000
5 -21.4919 2.00000
6 -21.3852 2.00000
7 -21.3779 2.00000
8 -21.3432 2.00000
9 -21.3108 2.00000
10 -21.2798 2.00000
11 -21.2702 2.00000
12 -21.2522 2.00000
13 -21.1898 2.00000
14 -21.1042 2.00000
15 -21.0200 2.00000
16 -20.9640 2.00000
17 -20.9263 2.00000
18 -20.9120 2.00000
19 -20.8222 2.00000
20 -20.8150 2.00000
21 -20.7718 2.00000
22 -20.7643 2.00000
23 -20.7453 2.00000
24 -20.6932 2.00000
25 -20.5867 2.00000
26 -20.5073 2.00000
27 -20.4500 2.00000
28 -20.4098 2.00000
29 -20.3480 2.00000
30 -20.3277 2.00000
31 -20.3052 2.00000
32 -20.2767 2.00000
33 -20.2367 2.00000
34 -20.1763 2.00000
35 -20.1666 2.00000
36 -20.1134 2.00000
37 -20.0912 2.00000
38 -20.0844 2.00000
39 -20.0513 2.00000
40 -20.0252 2.00000
41 -19.9957 2.00000
42 -19.9352 2.00000
43 -19.9153 2.00000
44 -19.9080 2.00000
45 -19.8797 2.00000
46 -19.8408 2.00000
47 -19.8312 2.00000
48 -19.8000 2.00000
49 -19.7635 2.00000
50 -19.7459 2.00000
51 -19.7383 2.00000
52 -19.7308 2.00000
53 -19.7071 2.00000
54 -19.6851 2.00000
55 -19.6799 2.00000
56 -19.6687 2.00000
57 -19.6651 2.00000
58 -19.6576 2.00000
59 -19.6364 2.00000
60 -19.6347 2.00000
61 -19.6293 2.00000
62 -19.6175 2.00000
63 -19.6142 2.00000
64 -19.5998 2.00000
65 -19.5828 2.00000
66 -19.5655 2.00000
67 -19.5550 2.00000
68 -19.5475 2.00000
69 -19.5417 2.00000
70 -19.4120 2.00000
71 -11.5352 2.00000
72 -11.1035 2.00000
73 -11.0118 2.00000
74 -10.7642 2.00000
75 -10.7610 2.00000
76 -10.7240 2.00000
77 -10.7022 2.00000
78 -10.6672 2.00000
79 -10.6236 2.00000
80 -10.5069 2.00000
81 -10.3306 2.00000
82 -9.9630 2.00000
83 -9.9473 2.00000
84 -9.8860 2.00000
85 -9.7752 2.00000
86 -9.7686 2.00000
87 -9.7472 2.00000
88 -9.6937 2.00000
89 -9.6834 2.00000
90 -9.5823 2.00000
91 -9.5570 2.00000
92 -9.2497 2.00000
93 -9.0051 2.00000
94 -8.8970 2.00000
95 -8.8690 2.00000
96 -8.7930 2.00000
97 -8.7401 2.00000
98 -8.7221 2.00000
99 -8.6256 2.00000
100 -8.5983 2.00000
101 -8.5613 2.00000
102 -8.5074 2.00000
103 -8.4269 2.00000
104 -8.3154 2.00000
105 -8.2867 2.00000
106 -8.2449 2.00000
107 -8.1562 2.00000
108 -8.1228 2.00000
109 -8.0210 2.00000
110 -8.0124 2.00000
111 -8.0078 2.00000
112 -7.9829 2.00000
113 -7.9065 2.00000
114 -7.8836 2.00000
115 -7.8747 2.00000
116 -7.8341 2.00000
117 -7.8158 2.00000
118 -7.7990 2.00000
119 -7.7581 2.00000
120 -7.7198 2.00000
121 -7.6962 2.00000
122 -7.6538 2.00000
123 -7.6440 2.00000
124 -7.6059 2.00000
125 -7.5656 2.00000
126 -7.5350 2.00000
127 -7.5161 2.00000
128 -7.4794 2.00000
129 -7.4715 2.00000
130 -7.4350 2.00000
131 -7.4004 2.00000
132 -7.3845 2.00000
133 -7.3373 2.00000
134 -7.3348 2.00000
135 -7.3269 2.00000
136 -7.2414 2.00000
137 -7.1913 2.00000
138 -7.1765 2.00000
139 -6.9600 2.00000
140 -6.8890 2.00000
141 -6.7368 2.00000
142 -6.3541 2.00000
143 -6.0537 2.00000
144 -5.8247 2.00000
145 -5.7344 2.00000
146 -5.6802 2.00000
147 -5.6566 2.00000
148 -5.5852 2.00000
149 -5.5082 2.00000
150 -5.4754 2.00000
151 -5.4335 2.00000
152 -5.4113 2.00000
153 -5.3816 2.00000
154 -5.3469 2.00000
155 -5.3296 2.00000
156 -5.2889 2.00000
157 -5.2731 2.00000
158 -5.2695 2.00000
159 -5.2422 2.00000
160 -5.2166 2.00000
161 -5.2010 2.00000
162 -5.1580 2.00000
163 -5.1370 2.00000
164 -5.1236 2.00000
165 -5.1037 2.00000
166 -5.0964 2.00000
167 -5.0450 2.00000
168 -4.9915 2.00000
169 -4.9559 2.00000
170 -4.9336 2.00000
171 -4.9174 2.00000
172 -4.9052 2.00000
173 -4.8823 2.00000
174 -4.8364 2.00000
175 -4.8239 2.00000
176 -4.8154 2.00000
177 -4.7908 2.00000
178 -4.7575 2.00000
179 -4.7109 2.00000
180 -4.6912 2.00000
181 -4.6724 2.00000
182 -4.6466 2.00000
183 -4.6382 2.00000
184 -4.6218 2.00000
185 -4.5833 2.00000
186 -4.5595 2.00000
187 -4.5523 2.00000
188 -4.5386 2.00000
189 -4.5312 2.00000
190 -4.5150 2.00000
191 -4.5022 2.00000
192 -4.4462 2.00000
193 -4.4298 2.00000
194 -4.4105 2.00000
195 -4.3961 2.00000
196 -4.3928 2.00000
197 -4.3485 2.00000
198 -4.3430 2.00000
199 -4.3241 2.00000
200 -4.2805 2.00000
201 -4.2481 2.00000
202 -4.2101 2.00000
203 -4.1863 2.00000
204 -4.1633 2.00000
205 -4.1433 2.00000
206 -4.1254 2.00000
207 -4.1097 2.00000
208 -4.0795 2.00000
209 -4.0732 2.00000
210 -4.0522 2.00000
211 -4.0378 2.00000
212 -4.0174 2.00000
213 -3.9762 2.00000
214 -3.9110 2.00000
215 -3.8888 2.00000
216 -3.8689 2.00000
217 -3.8513 2.00000
218 -3.8055 2.00000
219 -3.7903 2.00000
220 -3.7712 2.00000
221 -3.7572 2.00000
222 -3.7430 2.00000
223 -3.7264 2.00000
224 -3.6828 2.00000
225 -3.6579 2.00000
226 -3.6306 2.00000
227 -3.6162 2.00000
228 -3.6029 2.00000
229 -3.5850 2.00000
230 -3.5707 2.00000
231 -3.5610 2.00000
232 -3.5565 2.00000
233 -3.5423 2.00000
234 -3.4930 2.00000
235 -3.4795 2.00000
236 -3.4279 2.00000
237 -3.4150 2.00000
238 -3.4049 2.00000
239 -3.3877 2.00000
240 -3.3669 2.00000
241 -3.3600 2.00000
242 -3.3200 2.00000
243 -3.2938 2.00000
244 -3.2793 2.00000
245 -3.2431 2.00000
246 -3.1971 2.00000
247 -3.1782 2.00000
248 -3.1668 2.00000
249 -3.1567 2.00000
250 -3.1479 2.00000
251 -3.1214 2.00000
252 -3.1089 2.00000
253 -3.0784 2.00000
254 -3.0562 2.00000
255 -3.0303 2.00000
256 -3.0034 2.00001
257 -2.9938 2.00001
258 -2.9603 2.00003
259 -2.9572 2.00004
260 -2.9408 2.00006
261 -2.9375 2.00007
262 -2.8954 2.00022
263 -2.8817 2.00033
264 -2.8533 2.00068
265 -2.8518 2.00071
266 -2.7905 2.00299
267 -2.7517 2.00661
268 -2.7294 2.01002
269 -2.6944 2.01806
270 -2.6621 2.02884
271 -2.6595 2.02985
272 -2.5971 2.05747
273 -2.5469 2.07092
274 -2.5375 2.07017
275 -2.4996 2.04758
276 -2.4742 2.00807
277 -2.4550 1.96107
278 -2.4429 1.92258
279 -2.4039 1.75023
280 -2.3924 1.68479
281 2.6839 -0.00000
282 3.1163 0.00000
283 3.6563 0.00000
284 4.0493 0.00000
285 4.3739 0.00000
286 4.3952 0.00000
287 4.5123 0.00000
288 4.5837 0.00000
289 4.6689 0.00000
290 4.8271 0.00000
291 4.9594 0.00000
292 5.0626 0.00000
293 5.1080 0.00000
294 5.2861 0.00000
295 5.2993 0.00000
296 5.3705 0.00000
297 5.3907 0.00000
298 5.4395 0.00000
299 5.5334 0.00000
300 5.5528 0.00000
301 5.5778 0.00000
302 5.6998 0.00000
303 5.7777 0.00000
304 5.8275 0.00000
305 5.8655 0.00000
306 5.9494 0.00000
307 6.0137 0.00000
308 6.1112 0.00000
309 6.1574 0.00000
310 6.2246 0.00000
311 6.2439 0.00000
312 6.2811 0.00000
313 6.3305 0.00000
314 6.3806 0.00000
315 6.4188 0.00000
316 6.4435 0.00000
317 6.4785 0.00000
318 6.4965 0.00000
319 6.5556 0.00000
320 6.5568 0.00000
321 6.6053 0.00000
322 6.6223 0.00000
323 6.6421 0.00000
324 6.7026 0.00000
325 6.7095 0.00000
326 6.7565 0.00000
327 6.7936 0.00000
328 6.8079 0.00000
329 6.8631 0.00000
330 6.8828 0.00000
331 6.9165 0.00000
332 6.9336 0.00000
333 6.9509 0.00000
334 7.0013 0.00000
335 7.0246 0.00000
336 7.0577 0.00000
337 7.0980 0.00000
338 7.1058 0.00000
339 7.1418 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1826 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57519.24969 57549.34896-68976.62161 9.10433 293.85046 -171.49671
Hartree 67634.97853 67304.00067-56837.70555 28.79441 289.28039 -60.86762
E(xc) -2611.16039 -2609.26517 -2610.84147 0.82307 -0.13426 -0.41672
Local ************************117923.93124 -13.45046 -586.63544 190.68023
n-local -802.58724 -794.49039 -778.10259 -9.01947 -0.83674 -3.26594
augment 337.11575 330.98049 328.67377 -0.39767 0.37406 2.94249
Kinetic 10561.82236 10463.46853 10425.09052 -7.99533 4.42698 44.53275
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4052164 -25.1676467 -41.9784845 7.8588754 0.3254504 2.1084786
in kB -11.0954783 -18.1267871 -30.2346524 5.6602893 0.2344030 1.5186141
external PRESSURE = -19.8189726 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.807E+01 0.620E+02 -.125E+03 -.123E+02 -.777E+02 0.111E+03 0.534E+01 0.154E+02 0.122E+02 -.217E-03 -.147E-03 -.591E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 0.778E-04 -.488E-03 0.133E-02
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0.178E+02 0.215E+03 -.899E+03 -.243E+02 -.238E+03 0.914E+03 0.635E+01 0.230E+02 -.154E+02 0.644E-04 0.133E-03 -.776E-03
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0.776E+02 0.125E+03 -.992E+03 -.898E+02 -.129E+03 0.102E+04 0.121E+02 0.353E+01 -.292E+02 0.228E-04 0.921E-04 -.509E-03
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0.117E+01 0.379E+01 -.491E+03 -.116E+01 -.186E+02 0.480E+03 -.582E-01 0.148E+02 0.107E+02 -.319E-03 0.276E-03 -.971E-03
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0.443E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.533E-03 0.249E-03 0.450E-03
0.471E+02 0.629E+02 -.181E+03 -.610E+02 -.763E+02 0.165E+03 0.130E+02 0.136E+02 0.175E+02 -.357E-03 0.283E-03 -.812E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.193E-03 0.267E-03 0.102E-02
0.260E+02 0.161E+02 -.389E+03 -.363E+02 -.965E+01 0.402E+03 0.103E+02 -.643E+01 -.122E+02 -.129E-03 0.337E-03 -.988E-03
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0.672E+02 -.114E+03 -.646E+03 -.860E+02 0.115E+03 0.626E+03 0.190E+02 -.118E+01 0.195E+02 0.507E-03 -.139E-03 -.840E-03
-.234E+02 -.526E+02 0.302E+03 0.290E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.225E-03 0.844E-04 0.766E-04
0.375E+02 -.135E+03 -.840E+03 -.887E+01 0.119E+03 0.839E+03 -.288E+02 0.164E+02 0.186E+01 -.591E-04 -.214E-03 -.182E-03
0.718E+02 0.960E+02 -.914E+03 -.813E+02 -.991E+02 0.926E+03 0.957E+01 0.300E+01 -.127E+02 -.210E-03 -.909E-03 -.309E-03
0.630E+01 -.136E+02 -.500E+03 -.268E+02 0.390E+02 0.493E+03 0.205E+02 -.255E+02 0.766E+01 0.248E-03 -.660E-03 -.982E-03
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0.821E+02 -.148E+03 -.686E+03 -.945E+02 0.171E+03 0.660E+03 0.123E+02 -.224E+02 0.268E+02 -.460E-03 0.107E-03 -.715E-03
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0.152E+03 -.133E+03 -.859E+03 -.183E+03 0.151E+03 0.843E+03 0.310E+02 -.178E+02 0.166E+02 -.204E-03 -.425E-03 0.353E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.664E-04 -.208E-03 0.181E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.779E-04 0.804E-04 0.135E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.434E-05 0.764E-04 0.178E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.791E-04 -.108E-03 0.111E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.532E-04 0.209E-03 0.273E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.685E-04 0.104E-03 0.125E-03
-.288E+02 0.415E+02 -.291E+02 0.340E+02 -.449E+02 0.247E+02 -.531E+01 0.342E+01 0.446E+01 0.931E-05 -.438E-04 -.183E-03
0.458E+02 0.545E+02 -.942E+02 -.515E+02 -.592E+02 0.908E+02 0.576E+01 0.466E+01 0.342E+01 -.158E-06 0.112E-03 -.113E-03
0.492E+02 -.750E+02 -.145E+03 -.542E+02 0.815E+02 0.144E+03 0.509E+01 -.644E+01 0.598E+00 0.124E-04 0.656E-04 -.890E-04
-.255E+02 0.747E+02 -.160E+03 0.278E+02 -.825E+02 0.160E+03 -.230E+01 0.777E+01 -.330E+00 -.233E-04 -.241E-04 -.163E-04
0.260E+02 -.529E+01 -.197E+03 -.303E+02 0.283E+01 0.203E+03 0.424E+01 0.247E+01 -.653E+01 -.125E-03 -.864E-04 0.690E-04
-.774E+02 -.529E+02 -.157E+03 0.838E+02 0.582E+02 0.158E+03 -.628E+01 -.535E+01 -.810E+00 0.291E-03 0.114E-03 0.609E-04
-.865E+01 -.926E+01 -.196E+03 0.110E+02 0.878E+01 0.203E+03 -.240E+01 0.454E+00 -.764E+01 -.817E-04 -.510E-04 0.102E-03
0.437E+02 -.704E+02 -.203E+03 -.458E+02 0.742E+02 0.209E+03 0.234E+01 -.415E+01 -.649E+01 -.595E-04 0.794E-04 0.121E-03
-----------------------------------------------------------------------------------------------
-.938E+02 -.811E+02 0.516E+02 -.213E-13 -.711E-13 0.134E-11 0.938E+02 0.811E+02 -.515E+02 0.148E-03 -.305E-02 -.994E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.033679 0.049096 0.013007
3.58959 1.21708 7.20073 -0.063502 -0.049482 0.024929
2.95966 0.87401 14.27754 0.021240 0.059563 0.082835
0.92656 3.88259 3.51145 -0.026177 -0.002189 0.084927
0.85831 3.73111 10.84176 -0.144705 0.313627 -0.592682
3.37277 3.62283 5.36114 0.018044 0.009661 0.072867
3.32987 3.42024 12.59006 0.049484 -0.027122 -0.132852
1.20356 6.15965 8.95365 -0.041814 -0.140410 0.100183
3.64701 6.09212 7.18926 0.029124 0.014973 0.112927
3.08563 5.82017 14.39379 0.001349 0.059313 -0.133761
1.05408 8.74028 3.43899 0.014667 0.001244 0.094383
0.80825 8.54511 10.86511 0.283724 -0.093201 -0.034405
3.45220 8.50379 5.35799 -0.002401 -0.043720 0.092609
3.31667 8.20108 12.62153 -0.019791 -0.037740 -0.029244
6.03615 1.69686 9.06506 0.065961 -0.083119 -0.227411
8.42030 0.97298 7.22532 0.073569 0.000822 -0.004334
7.90793 1.20074 14.46023 -0.115790 0.031794 0.038557
5.76205 3.60490 3.48479 0.011630 0.021234 0.081240
5.79472 4.14746 10.80471 -0.211006 0.873938 -0.280535
8.20043 3.39586 5.38124 0.033865 -0.001084 0.098449
8.11361 3.44841 12.56080 0.024295 0.004127 0.016048
6.10805 6.62384 9.02796 -0.053320 -0.078478 0.108882
8.48264 5.90085 7.15209 -0.006417 0.031648 0.087956
7.91220 6.40619 15.30901 0.169413 0.106118 0.009745
5.83325 8.48218 3.46283 -0.000155 0.014675 0.088143
5.69748 9.02149 10.85720 0.370862 -0.665690 0.532797
8.29882 8.29484 5.30974 0.010947 -0.015823 0.127934
8.13795 8.34348 12.77512 -0.024851 -0.094452 0.093493
9.39114 3.78229 15.24369 -0.004084 0.112921 -0.027305
5.27421 2.17225 15.29422 0.026012 -0.135628 -0.084182
5.93056 4.82407 16.88237 -0.186513 0.079664 0.156514
0.64439 0.17696 2.42622 -0.010889 -0.009226 -0.033351
0.74100 0.30869 10.27768 -0.115795 -0.002486 -0.061432
2.88448 2.37469 6.29324 -0.004889 0.040626 -0.020911
2.97212 1.85000 12.95982 -0.048136 -0.099227 -0.034402
1.45151 2.64674 2.52576 0.006179 0.007126 -0.042526
1.46876 2.72366 9.72716 -0.028484 -0.087725 -0.030731
4.02164 4.79926 6.28100 0.009457 -0.110215 -0.060674
3.45433 4.30867 13.94930 -0.059809 -0.006247 -0.022976
4.47974 3.03892 4.31776 0.055999 -0.021833 -0.051468
4.31661 3.68215 11.26569 -0.521918 -0.647190 1.341102
2.11706 4.27240 4.55941 -0.071704 0.018261 -0.055062
1.87757 3.96137 12.05090 -0.015241 -0.002755 -0.002649
2.55190 0.71329 8.35220 0.037134 -0.001034 -0.024393
1.46989 0.72136 14.92536 -0.024166 0.003998 -0.003932
0.08341 1.43866 7.87971 -0.020709 0.023706 -0.034075
8.73099 2.25872 15.41968 0.012818 -0.050083 0.011842
0.44175 5.09899 2.57529 0.004679 -0.002568 -0.019845
0.63773 5.16482 10.10864 -0.230785 0.110101 -0.328082
2.95125 7.26048 6.28911 -0.023665 0.084074 -0.069420
3.64917 6.71631 13.14526 -0.112112 -0.067909 -0.062454
1.56248 7.45987 2.50371 0.002222 -0.013158 -0.034773
1.35048 7.61258 9.66019 -0.037436 0.093307 0.052727
4.05657 9.69745 6.29069 0.017225 -0.062358 -0.043100
3.63579 9.20666 13.85907 0.017557 0.013121 0.009199
4.59099 7.91576 4.35308 0.061913 0.008090 -0.044640
4.23281 8.50859 11.33557 0.400860 0.248275 -0.491696
2.22236 9.13945 4.50719 -0.068915 0.020503 -0.056905
1.76810 8.44445 12.17944 -0.066798 0.064878 -0.034617
2.64685 5.65476 8.40204 0.022693 0.021866 -0.054348
0.22681 6.28753 7.66557 0.005800 0.043870 -0.052237
9.01650 5.27182 15.89265 0.013186 0.126711 -0.012218
5.38392 9.65427 2.45359 0.028557 -0.019210 -0.029131
5.55520 0.81078 10.34841 0.083337 -0.053238 0.253588
7.91224 1.92803 6.01403 -0.024199 0.063459 -0.028265
7.61443 1.95617 13.02923 -0.004714 0.014049 0.014291
6.28554 2.33641 2.54176 -0.006931 -0.006115 -0.034359
6.36658 3.19261 9.61539 0.064012 -0.049451 0.197958
8.51294 4.36385 6.64820 -0.007291 -0.108592 -0.089522
8.93125 4.18877 13.73093 -0.012797 -0.017559 0.003433
9.44878 3.23774 4.36018 0.093823 -0.017100 -0.078272
9.16950 3.21020 11.41731 1.148881 -0.304635 -1.794497
6.92645 3.97821 4.56292 -0.072160 0.021315 -0.052276
6.82742 4.26038 12.05834 0.004047 0.013026 -0.007372
7.34095 0.97883 8.43504 -0.103131 0.031329 0.069772
6.49659 1.01479 15.29326 -0.097829 0.083763 0.004044
4.89956 1.84076 7.92183 0.040317 0.014824 0.055224
3.83580 1.45073 15.54048 -0.001966 0.056196 -0.066208
5.34721 4.79373 2.48188 0.014008 0.008780 -0.047755
5.67529 5.67096 10.26805 -0.181905 0.030513 -0.317130
7.99725 6.80777 5.89551 -0.019420 0.074859 -0.069188
8.03413 6.99911 13.75017 -0.049375 0.040185 0.087654
6.32564 7.19929 2.52386 0.009228 0.001268 -0.031531
6.26555 8.12359 9.63228 -0.014647 0.122332 -0.050612
8.61515 9.23336 6.60173 0.005026 -0.074123 -0.062085
8.60295 9.53669 13.92099 -0.025147 -0.003147 0.006636
9.54610 8.16156 4.28925 0.094641 -0.005568 -0.074710
9.07397 8.10290 11.39116 -0.911109 0.245634 1.950594
7.02883 8.89158 4.49465 -0.086682 0.052407 -0.077899
6.70260 8.84872 12.17040 -0.017087 0.023909 -0.015185
7.51065 6.08997 8.43386 -0.002756 -0.014310 -0.026583
6.48468 5.65788 15.57142 0.102276 0.038701 -0.128736
5.01577 6.66898 7.83504 -0.031278 0.016578 -0.080361
3.91843 5.99344 15.77291 -0.210446 0.411201 0.552596
5.38353 3.37192 16.36353 0.098643 -0.124792 0.035775
5.28449 2.69459 13.72278 0.028992 -0.032314 0.100346
8.11301 7.62832 16.39353 0.009015 0.024197 -0.068821
1.17367 3.57003 15.75112 0.025147 0.033043 -0.007241
1.54748 6.32526 14.60339 -0.114942 0.025126 -0.077658
7.16830 4.40331 17.90085 0.248395 -0.041677 0.025732
4.91154 5.65143 17.91191 0.249706 -0.154411 0.452625
0.95210 1.12076 2.52247 -0.001209 -0.004114 0.005035
1.89314 2.93082 1.70904 0.006539 -0.012177 0.018636
0.88183 5.99330 2.57623 -0.000878 -0.008043 0.010471
1.99364 7.70856 1.66965 0.000834 -0.009789 0.034074
5.71907 0.84666 2.54068 0.000783 -0.013665 -0.012745
6.66177 2.60193 1.68657 0.001276 -0.006382 0.023499
5.72170 5.71592 2.54705 0.005169 -0.006963 0.007730
6.71525 7.45201 1.67072 0.007351 -0.012702 0.030346
5.97370 2.24521 13.17897 -0.067294 0.051676 0.060091
0.79379 0.16371 14.49325 -0.030294 -0.014379 -0.005150
7.49922 8.37801 16.29559 0.069599 -0.011508 0.059343
1.43042 2.62423 15.77699 0.010246 0.017068 0.002881
1.06262 6.01444 15.39082 -0.026861 0.000995 -0.003272
7.88871 5.05054 17.98153 0.068136 -0.063735 -0.007766
5.22673 5.58069 18.83824 -0.073924 -0.027316 -0.391516
3.60234 6.51316 16.54413 0.202038 -0.360196 -0.530197
-----------------------------------------------------------------------------------
total drift: 0.046372 -0.014046 0.088929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4654110645 eV
energy without entropy= -846.6133733095 energy(sigma->0) = -846.51473181
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.121
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
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 0.997 0.511 2.141
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.119
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 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.930 0.455 2.002
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.426 1.908
29 0.623 0.957 0.475 2.054
30 0.623 0.964 0.485 2.073
31 0.618 0.941 0.465 2.023
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.244
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 1.238 3.002 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.963 0.006 4.205
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 2.991 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.949 0.006 4.196
77 1.231 3.006 0.005 4.241
78 1.243 2.971 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 2.959 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.974 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.241 2.979 0.010 4.230
95 1.228 3.001 0.004 4.233
96 1.247 2.975 0.010 4.232
97 1.244 2.950 0.011 4.206
98 1.246 2.956 0.011 4.213
99 1.243 2.964 0.010 4.217
100 1.245 2.953 0.011 4.208
101 1.249 2.938 0.011 4.197
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 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.152 0.005 0.000 0.158
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.13 239.29 16.11 363.52
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1001.722
User time (sec): 793.002
System time (sec): 208.720
Elapsed time (sec): 1002.409
Maximum memory used (kb): 950132.
Average memory used (kb): N/A
Minor page faults: 336175
Major page faults: 0
Voluntary context switches: 23773