iterations/neb0_image08_iter11_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 22:52:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 43 1.64 35 1.65 39 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.321 0.598 0.617- 39 1.63 99 1.64 94 1.65 51 1.65
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 97 1.64 92 1.65 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.545 0.215 0.652- 95 1.62 78 1.63 96 1.65 76 1.67
31 0.602 0.498 0.720- 95 1.69 92 1.71 100 1.71 101 1.73
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.596- 10 1.63 7 1.65
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.687 0.561- 14 1.62 10 1.65
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.62
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.932 0.544 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.719 0.586- 28 1.65 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.572 0.660- 24 1.65 31 1.71
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.396 0.623 0.679- 117 0.91 10 1.65
95 0.565 0.336 0.699- 30 1.62 31 1.69
96 0.544 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.161 0.649 0.623- 114 0.98 10 1.64
100 0.738 0.446 0.761- 115 0.97 31 1.71
101 0.508 0.586 0.770- 116 0.92 31 1.73
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.232 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.656- 99 0.98
115 0.815 0.507 0.767- 100 0.97
116 0.537 0.570 0.807- 101 0.92
117 0.371 0.680 0.708- 94 0.91
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
0.304032470 0.089253150 0.609336950
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341126610 0.349604750 0.537120250
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.320725160 0.598181090 0.616523400
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340500460 0.840926910 0.538870380
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812834340 0.121974710 0.616693060
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832837310 0.353501290 0.536204810
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816550570 0.657012500 0.652470040
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835991800 0.856357960 0.545109530
0.964439680 0.388319650 0.650543100
0.544597470 0.215458900 0.652266970
0.602306160 0.498167640 0.719870620
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306095220 0.188115530 0.552711340
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354896910 0.442302460 0.595996510
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192853580 0.406205980 0.514289140
0.261885800 0.073200270 0.356510000
0.151129240 0.074463060 0.637011670
0.008559350 0.147641230 0.336342060
0.896064710 0.231189360 0.657746800
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375225900 0.687196140 0.561048940
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372736530 0.943276410 0.591948870
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181845190 0.867127070 0.519707200
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.932049510 0.544006760 0.677515780
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781899310 0.200238690 0.555791290
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916013400 0.429701650 0.586145430
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700850900 0.436850900 0.514594180
0.753356380 0.100451130 0.360046030
0.668176810 0.096056300 0.651305300
0.502812360 0.188906410 0.338139770
0.394073690 0.147893690 0.663023750
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826653100 0.719001160 0.586308270
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885673550 0.978324300 0.593376460
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688388690 0.908270110 0.519338980
0.770772090 0.624976230 0.359995680
0.671105780 0.572285210 0.660244520
0.514737690 0.684396840 0.334435130
0.396028960 0.623099640 0.678574730
0.565096960 0.336482620 0.699046910
0.544049810 0.275181630 0.586413820
0.830888850 0.781692450 0.699197170
0.121166260 0.365140600 0.672288540
0.161286860 0.649355450 0.622783650
0.738252410 0.446357100 0.760706900
0.508038780 0.586394620 0.770355780
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
0.614112130 0.231681790 0.562383700
0.081481820 0.017366330 0.618579470
0.769444860 0.859575130 0.695304360
0.146533270 0.267874240 0.673231380
0.110220900 0.616150540 0.655979970
0.814902200 0.507058280 0.767428280
0.536669000 0.570425500 0.807255510
0.370568570 0.680376560 0.707639710
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
0.30403247 0.08925315 0.60933695
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34112661 0.34960475 0.53712025
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.32072516 0.59818109 0.61652340
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34050046 0.84092691 0.53887038
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81283434 0.12197471 0.61669306
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83283731 0.35350129 0.53620481
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81655057 0.65701250 0.65247004
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83599180 0.85635796 0.54510953
0.96443968 0.38831965 0.65054310
0.54459747 0.21545890 0.65226697
0.60230616 0.49816764 0.71987062
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30609522 0.18811553 0.55271134
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35489691 0.44230246 0.59599651
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19285358 0.40620598 0.51428914
0.26188580 0.07320027 0.35651000
0.15112924 0.07446306 0.63701167
0.00855935 0.14764123 0.33634206
0.89606471 0.23118936 0.65774680
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37522590 0.68719614 0.56104894
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37273653 0.94327641 0.59194887
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18184519 0.86712707 0.51970720
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93204951 0.54400676 0.67751578
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78189931 0.20023869 0.55579129
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91601340 0.42970165 0.58614543
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70085090 0.43685090 0.51459418
0.75335638 0.10045113 0.36004603
0.66817681 0.09605630 0.65130530
0.50281236 0.18890641 0.33813977
0.39407369 0.14789369 0.66302375
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82665310 0.71900116 0.58630827
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88567355 0.97832430 0.59337646
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68838869 0.90827011 0.51933898
0.77077209 0.62497623 0.35999568
0.67110578 0.57228521 0.66024452
0.51473769 0.68439684 0.33443513
0.39602896 0.62309964 0.67857473
0.56509696 0.33648262 0.69904691
0.54404981 0.27518163 0.58641382
0.83088885 0.78169245 0.69919717
0.12116626 0.36514060 0.67228854
0.16128686 0.64935545 0.62278365
0.73825241 0.44635710 0.76070690
0.50803878 0.58639462 0.77035578
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
0.61411213 0.23168179 0.56238370
0.08148182 0.01736633 0.61857947
0.76944486 0.85957513 0.69530436
0.14653327 0.26787424 0.67323138
0.11022090 0.61615054 0.65597997
0.81490220 0.50705828 0.76742828
0.53666900 0.57042550 0.80725551
0.37056857 0.68037656 0.70763971
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96258968 0.86971125 14.27535108
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32404685 3.40666056 12.58348134
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.12524859 5.82886796 14.44371293
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31794544 8.19426091 12.62448282
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92051792 1.18856061 14.44768767
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11543326 3.44462969 12.56203470
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95673005 6.40214004 15.28585931
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14617162 8.34462600 12.77065163
9.39780886 3.78391093 15.24071557
5.30673202 2.09950047 15.28110185
5.86906396 4.85430490 16.86489853
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98268977 1.83305792 12.94874441
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45822906 4.30993671 13.96281552
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87922700 3.95820106 12.04860140
2.55189904 0.71328685 8.35220220
1.47265168 0.72559188 14.92370556
0.08340505 1.43866339 7.87971415
8.73154127 2.25278310 15.40948155
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65632124 6.69625909 13.14407503
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63206402 9.19158719 13.86798870
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77195772 8.44956365 12.17553398
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08218868 5.30097595 15.87262289
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61907708 1.95118987 13.02090049
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92592769 4.18715038 13.73202757
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82931544 4.25681496 12.05574778
7.34094564 0.97882796 8.43504318
6.51092865 0.93600333 15.25857215
4.89956454 1.84076451 7.92183033
3.83998014 1.44112344 15.53310825
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05517234 7.00617738 13.73584253
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63028649 9.53310504 13.90143382
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70787968 8.85047460 12.16690743
7.51064989 6.08996838 8.43386359
6.53946947 5.57653022 15.46799734
5.01576877 6.66898182 7.83503921
3.85903292 6.07168228 15.89743163
5.50648561 3.27879432 16.37704731
5.30139544 2.68145786 13.73831532
8.09644684 7.61706137 16.38056756
1.18068281 3.55804685 15.75016078
1.57163078 6.32752730 14.59037606
7.19376772 4.34944642 17.82159783
4.95049244 5.71401682 18.04764870
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
5.98410511 2.25758150 13.17534536
0.79398493 0.16922308 14.49188188
7.49771694 8.37597513 16.28936805
1.42786707 2.61025231 15.77224934
1.07402772 6.00396803 15.36808882
7.94066781 4.94093814 17.97906417
5.22947447 5.55840861 18.91212377
3.61093873 6.62980692 16.57835668
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4232606E+04 (-0.2385918E+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 = 46044.66864609
-Hartree energ DENC = -76156.79228996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60115630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02337361
eigenvalues EBANDS = -1927.95484984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.60595261 eV
energy without entropy = 4232.58257900 energy(sigma->0) = 4232.59816140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4658681E+04 (-0.4559442E+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 = 46044.66864609
-Hartree energ DENC = -76156.79228996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60115630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02196357
eigenvalues EBANDS = -6586.63467964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.07528723 eV
energy without entropy = -426.09725080 energy(sigma->0) = -426.08260842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161795E+03 (-0.5139164E+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 = 46044.66864609
-Hartree energ DENC = -76156.79228996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60115630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01908487
eigenvalues EBANDS = -7102.81128552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.25477181 eV
energy without entropy = -942.27385668 energy(sigma->0) = -942.26113344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1237825E+02 (-0.1233283E+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 = 46044.66864609
-Hartree energ DENC = -76156.79228996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60115630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01990538
eigenvalues EBANDS = -7115.19035514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.63302092 eV
energy without entropy = -954.65292630 energy(sigma->0) = -954.63965605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4067749E+00 (-0.4062338E+00)
number of electron 560.0000437 magnetization
augmentation part 51.9063440 magnetization
Broyden mixing:
rms(total) = 0.81022E+01 rms(broyden)= 0.80965E+01
rms(prec ) = 0.84154E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -76156.79228996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60115630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01965495
eigenvalues EBANDS = -7115.59687957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03979579 eV
energy without entropy = -955.05945074 energy(sigma->0) = -955.04634744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082069E+03 (-0.4715129E+02)
number of electron 560.0000367 magnetization
augmentation part 42.2437300 magnetization
Broyden mixing:
rms(total) = 0.37519E+01 rms(broyden)= 0.37496E+01
rms(prec ) = 0.37849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
1.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -77473.94818098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.49988062
PAW double counting = 45754.20965498 -45357.54110388
entropy T*S EENTRO = 0.01198861
eigenvalues EBANDS = -5750.45093188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83287545 eV
energy without entropy = -846.84486406 energy(sigma->0) = -846.83687165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4709330E+00 (-0.1439525E+01)
number of electron 560.0000364 magnetization
augmentation part 41.5674323 magnetization
Broyden mixing:
rms(total) = 0.14582E+01 rms(broyden)= 0.14580E+01
rms(prec ) = 0.14869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.2732 1.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -77689.25819530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.49206251
PAW double counting = 65169.27715195 -64772.25296003
entropy T*S EENTRO = 0.01170170
eigenvalues EBANDS = -5546.01752032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36194240 eV
energy without entropy = -846.37364410 energy(sigma->0) = -846.36584297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3634517E+00 (-0.9318563E-01)
number of electron 560.0000366 magnetization
augmentation part 41.7761976 magnetization
Broyden mixing:
rms(total) = 0.59992E+00 rms(broyden)= 0.59990E+00
rms(prec ) = 0.61818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
1.0851 1.0851 2.5088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -77795.42358406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.42919184
PAW double counting = 74992.79614390 -74595.82226384
entropy T*S EENTRO = 0.01186527
eigenvalues EBANDS = -5443.37566095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99849075 eV
energy without entropy = -846.01035603 energy(sigma->0) = -846.00244584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7747140E-01 (-0.4298534E-01)
number of electron 560.0000366 magnetization
augmentation part 41.7044045 magnetization
Broyden mixing:
rms(total) = 0.87214E-01 rms(broyden)= 0.87170E-01
rms(prec ) = 0.10064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.5163 1.0377 1.0377 1.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -77933.02823771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37456006
PAW double counting = 82845.08987254 -82448.67847534
entropy T*S EENTRO = 0.01187632
eigenvalues EBANDS = -5311.07643232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92101936 eV
energy without entropy = -845.93289568 energy(sigma->0) = -845.92497813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6550515E-02 (-0.6812993E-02)
number of electron 560.0000366 magnetization
augmentation part 41.6617420 magnetization
Broyden mixing:
rms(total) = 0.56502E-01 rms(broyden)= 0.56472E-01
rms(prec ) = 0.68148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
2.5559 1.6951 1.0267 1.0267 0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -77961.74628032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92624217
PAW double counting = 82353.06627051 -81956.61733780
entropy T*S EENTRO = 0.01189378
eigenvalues EBANDS = -5282.94107427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91446884 eV
energy without entropy = -845.92636262 energy(sigma->0) = -845.91843343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7439377E-02 (-0.6979768E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6748582 magnetization
Broyden mixing:
rms(total) = 0.30769E-01 rms(broyden)= 0.30765E-01
rms(prec ) = 0.43488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
2.4764 2.3324 1.0226 1.0226 1.0364 1.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -77977.72814005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06263365
PAW double counting = 82140.86682343 -81744.32744946
entropy T*S EENTRO = 0.01208941
eigenvalues EBANDS = -5267.17880353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90702946 eV
energy without entropy = -845.91911888 energy(sigma->0) = -845.91105927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6957567E-02 (-0.7653041E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6757640 magnetization
Broyden mixing:
rms(total) = 0.12825E-01 rms(broyden)= 0.12811E-01
rms(prec ) = 0.24506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.9905 2.5075 1.1624 1.1624 0.9222 0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78001.66518035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21904150
PAW double counting = 81818.36365989 -81421.75167693
entropy T*S EENTRO = 0.01271476
eigenvalues EBANDS = -5243.46444785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90007190 eV
energy without entropy = -845.91278665 energy(sigma->0) = -845.90431015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.7225600E-03 (-0.5661148E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6810595 magnetization
Broyden mixing:
rms(total) = 0.15006E-01 rms(broyden)= 0.14997E-01
rms(prec ) = 0.20308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
3.1878 2.5394 1.1696 1.1696 1.2177 1.1376 0.9223 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78020.67732668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31383756
PAW double counting = 81742.84029581 -81346.17967640
entropy T*S EENTRO = 0.01377351
eigenvalues EBANDS = -5224.59607022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89934934 eV
energy without entropy = -845.91312285 energy(sigma->0) = -845.90394051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3263087E-02 (-0.3918503E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6783436 magnetization
Broyden mixing:
rms(total) = 0.10232E-01 rms(broyden)= 0.10215E-01
rms(prec ) = 0.13802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
3.5704 2.4082 2.4082 1.1821 1.1821 0.9213 1.0216 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78032.92245071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35397895
PAW double counting = 81800.46328493 -81403.80712897
entropy T*S EENTRO = 0.01534632
eigenvalues EBANDS = -5212.39146003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90261242 eV
energy without entropy = -845.91795875 energy(sigma->0) = -845.90772787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.4483702E-02 (-0.2100593E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6777382 magnetization
Broyden mixing:
rms(total) = 0.10823E-01 rms(broyden)= 0.10754E-01
rms(prec ) = 0.13425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
3.5820 2.4131 2.4131 1.1822 1.1822 1.0159 1.0159 0.9236 1.0180 0.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78045.53454519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38434263
PAW double counting = 81899.90462384 -81503.25449730
entropy T*S EENTRO = 0.02045742
eigenvalues EBANDS = -5199.81329462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90709613 eV
energy without entropy = -845.92755355 energy(sigma->0) = -845.91391527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1369110E-03 (-0.1080226E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6773026 magnetization
Broyden mixing:
rms(total) = 0.11877E-01 rms(broyden)= 0.11865E-01
rms(prec ) = 0.14693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
3.5821 2.4127 2.4127 1.1825 1.1825 1.0159 1.0159 1.0183 0.9235 0.0261
0.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78046.05474880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38518663
PAW double counting = 81899.30501601 -81502.65524216
entropy T*S EENTRO = 0.02145167
eigenvalues EBANDS = -5199.29471346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90723304 eV
energy without entropy = -845.92868470 energy(sigma->0) = -845.91438359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) : 0.1727850E-04 (-0.2345343E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6772058 magnetization
Broyden mixing:
rms(total) = 0.11717E-01 rms(broyden)= 0.11716E-01
rms(prec ) = 0.14500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
3.6617 2.4523 2.4523 1.1451 1.1451 1.0414 1.0414 1.0671 0.8805 0.6196
0.4786 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78046.04270032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38546119
PAW double counting = 81899.62139758 -81502.97209242
entropy T*S EENTRO = 0.02133778
eigenvalues EBANDS = -5199.30643665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90721576 eV
energy without entropy = -845.92855354 energy(sigma->0) = -845.91432835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6470582E-03 (-0.7981104E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6759080 magnetization
Broyden mixing:
rms(total) = 0.11265E-01 rms(broyden)= 0.11258E-01
rms(prec ) = 0.13277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
5.1131 2.7724 2.4579 1.1123 1.0089 1.0089 1.1108 1.1108 0.9712 0.9712
0.7934 0.6878 0.6878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78046.65611669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39241543
PAW double counting = 81890.91356646 -81494.26891230
entropy T*S EENTRO = 0.01962303
eigenvalues EBANDS = -5198.69425583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90786282 eV
energy without entropy = -845.92748585 energy(sigma->0) = -845.91440383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) :-0.2249849E-02 (-0.6291354E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6742555 magnetization
Broyden mixing:
rms(total) = 0.15349E-01 rms(broyden)= 0.15326E-01
rms(prec ) = 0.16076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
5.5225 1.2551 2.7834 2.4916 0.9014 0.9014 1.1314 1.1314 1.1089 1.1089
1.0405 0.8047 0.6916 0.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78049.43020754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40148147
PAW double counting = 81872.68146428 -81476.04200961
entropy T*S EENTRO = 0.01612265
eigenvalues EBANDS = -5195.92278099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91011267 eV
energy without entropy = -845.92623532 energy(sigma->0) = -845.91548688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.1005027E-02 (-0.4971045E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6742652 magnetization
Broyden mixing:
rms(total) = 0.16642E-01 rms(broyden)= 0.16633E-01
rms(prec ) = 0.17217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
5.5566 2.7918 2.4884 1.2208 0.9086 0.9086 1.1198 1.1198 1.1156 1.1156
1.0493 0.8021 0.6962 0.6962 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78048.98415673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39809258
PAW double counting = 81868.20217299 -81471.56188477
entropy T*S EENTRO = 0.01417545
eigenvalues EBANDS = -5196.36533430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91111769 eV
energy without entropy = -845.92529315 energy(sigma->0) = -845.91584284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.8795634E-04 (-0.2211169E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6744853 magnetization
Broyden mixing:
rms(total) = 0.15883E-01 rms(broyden)= 0.15882E-01
rms(prec ) = 0.16483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
5.5516 2.7933 2.4906 1.2261 0.8984 0.8984 1.1194 1.1194 1.1210 1.1210
1.0334 0.7975 0.6986 0.6986 0.2141 0.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78048.95896240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39798173
PAW double counting = 81868.16528899 -81471.52497074
entropy T*S EENTRO = 0.01414316
eigenvalues EBANDS = -5196.39050347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91120565 eV
energy without entropy = -845.92534881 energy(sigma->0) = -845.91592004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4615826E-04 (-0.2323221E-06)
number of electron 560.0000366 magnetization
augmentation part 41.6744665 magnetization
Broyden mixing:
rms(total) = 0.15809E-01 rms(broyden)= 0.15809E-01
rms(prec ) = 0.16410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
5.6709 1.3113 2.7748 2.4972 0.9841 0.9841 1.0857 1.0857 1.1265 1.1265
0.9064 0.9064 1.0031 0.8078 0.6938 0.6938 0.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78048.93331624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39803751
PAW double counting = 81869.43163709 -81472.79123089
entropy T*S EENTRO = 0.01408334
eigenvalues EBANDS = -5196.41627970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91125181 eV
energy without entropy = -845.92533515 energy(sigma->0) = -845.91594625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) :-0.4300457E-03 (-0.1727353E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6746104 magnetization
Broyden mixing:
rms(total) = 0.13891E-01 rms(broyden)= 0.13890E-01
rms(prec ) = 0.14511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
5.5360 2.3024 2.3024 1.3790 2.7643 2.5037 1.0233 1.0233 1.0713 1.0713
1.0877 1.0877 0.9294 0.8571 0.7716 0.6421 0.6421 0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78048.37273014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39552372
PAW double counting = 81876.31698193 -81479.67304139
entropy T*S EENTRO = 0.01316672
eigenvalues EBANDS = -5196.97739978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91168185 eV
energy without entropy = -845.92484857 energy(sigma->0) = -845.91607076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4749
total energy-change (2. order) :-0.2131204E-02 (-0.3124473E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6755884 magnetization
Broyden mixing:
rms(total) = 0.16345E-01 rms(broyden)= 0.16341E-01
rms(prec ) = 0.17734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
5.7882 2.7490 2.5131 2.1735 2.1735 1.3270 1.3270 1.0596 1.0596 0.9571
0.9571 1.0985 1.0985 0.9336 0.9336 0.8652 0.6526 0.6526 0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78045.72602750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38131427
PAW double counting = 81895.34054607 -81498.68587861
entropy T*S EENTRO = 0.01177466
eigenvalues EBANDS = -5199.62135903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91381306 eV
energy without entropy = -845.92558772 energy(sigma->0) = -845.91773795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.4287266E-03 (-0.1392171E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6763924 magnetization
Broyden mixing:
rms(total) = 0.14803E-01 rms(broyden)= 0.14802E-01
rms(prec ) = 0.15940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
5.8446 1.7688 1.5157 2.7791 2.5050 2.0770 2.0770 1.0637 1.0637 1.1042
1.1042 0.9426 0.9426 0.9371 0.9371 0.8591 0.6522 0.6522 0.0716 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78046.78883762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37921243
PAW double counting = 81899.46419654 -81502.80799028
entropy T*S EENTRO = 0.01200493
eigenvalues EBANDS = -5198.55778740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91338433 eV
energy without entropy = -845.92538926 energy(sigma->0) = -845.91738597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.2444105E-03 (-0.3743813E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6763640 magnetization
Broyden mixing:
rms(total) = 0.12292E-01 rms(broyden)= 0.12292E-01
rms(prec ) = 0.13243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
5.8818 1.8188 2.8031 1.4899 2.5016 1.9345 1.9345 1.0848 1.0848 1.1124
1.1124 0.9037 0.9037 0.9503 0.9503 0.8659 0.6514 0.6514 0.4711 0.4711
0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78047.27069905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38023071
PAW double counting = 81898.12417276 -81501.46884506
entropy T*S EENTRO = 0.01217892
eigenvalues EBANDS = -5198.07599529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91313992 eV
energy without entropy = -845.92531884 energy(sigma->0) = -845.91719956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8186238E-05 (-0.1202708E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6760957 magnetization
Broyden mixing:
rms(total) = 0.11237E-01 rms(broyden)= 0.11237E-01
rms(prec ) = 0.12214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
5.9407 2.2927 2.8114 2.5002 1.4444 2.0202 2.0202 1.0838 1.0838 1.1099
1.1099 0.9175 0.9175 0.9359 0.9359 0.8718 0.6525 0.6525 0.6065 0.6065
0.0716 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78047.32109127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38189646
PAW double counting = 81894.15016625 -81497.49641116
entropy T*S EENTRO = 0.01218314
eigenvalues EBANDS = -5198.02569223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91313173 eV
energy without entropy = -845.92531487 energy(sigma->0) = -845.91719278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1599271E-03 (-0.1064558E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6761772 magnetization
Broyden mixing:
rms(total) = 0.91260E-02 rms(broyden)= 0.91257E-02
rms(prec ) = 0.99653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
6.6630 3.6587 1.4254 2.9170 2.4932 2.3512 2.3512 0.9444 0.9444 1.0644
1.0644 0.9656 0.9656 1.0948 1.0948 0.9934 0.9934 0.8434 0.6430 0.6430
0.5848 0.5462 0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78048.08915701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38264057
PAW double counting = 81897.24696270 -81500.59326204
entropy T*S EENTRO = 0.01254862
eigenvalues EBANDS = -5197.25852173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91297181 eV
energy without entropy = -845.92552042 energy(sigma->0) = -845.91715468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4686
total energy-change (2. order) : 0.1180452E-03 (-0.1709755E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6760418 magnetization
Broyden mixing:
rms(total) = 0.73476E-02 rms(broyden)= 0.73249E-02
rms(prec ) = 0.81412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
7.0217 4.0070 3.1036 1.4240 2.4860 2.0413 2.0413 1.0918 1.0918 1.0445
1.0445 1.2276 1.0846 1.0518 1.0518 0.7631 0.7631 0.8378 0.7727 0.7727
0.6386 0.6386 0.4415 0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78050.93931532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38552520
PAW double counting = 81895.96730397 -81499.31620700
entropy T*S EENTRO = 0.01575586
eigenvalues EBANDS = -5194.41173355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91285376 eV
energy without entropy = -845.92860962 energy(sigma->0) = -845.91810571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1177307E-03 (-0.1833432E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6759105 magnetization
Broyden mixing:
rms(total) = 0.95687E-02 rms(broyden)= 0.95456E-02
rms(prec ) = 0.10791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
7.0669 4.2403 3.1410 1.4234 2.4865 1.9383 1.9383 1.1303 1.1303 1.0462
1.0462 1.3145 1.0517 1.0517 1.0548 0.7385 0.7385 0.8312 0.7453 0.7453
0.6333 0.6333 0.4489 0.0716 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78051.81111291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38673610
PAW double counting = 81882.96531545 -81486.31823368
entropy T*S EENTRO = 0.01823236
eigenvalues EBANDS = -5193.53949044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91273603 eV
energy without entropy = -845.93096839 energy(sigma->0) = -845.91881349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1332583E-03 (-0.2858140E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6759048 magnetization
Broyden mixing:
rms(total) = 0.11696E-01 rms(broyden)= 0.11689E-01
rms(prec ) = 0.13198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
7.0682 4.2551 3.1418 1.4234 2.4868 1.9323 1.9323 1.1303 1.1303 1.0475
1.0475 1.3220 1.0528 1.0528 1.0550 0.7357 0.7357 0.8276 0.7463 0.7463
0.6330 0.6330 0.4493 0.0716 0.0208 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78052.11400823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38755908
PAW double counting = 81879.89672733 -81483.25081328
entropy T*S EENTRO = 0.01942250
eigenvalues EBANDS = -5193.23730726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91260277 eV
energy without entropy = -845.93202527 energy(sigma->0) = -845.91907694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) : 0.9103227E-05 (-0.1883868E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6759048 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46044.66864609
-Hartree energ DENC = -78052.05575909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38736791
PAW double counting = 81880.67674794 -81484.03055953
entropy T*S EENTRO = 0.01918446
eigenvalues EBANDS = -5193.29539245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91259367 eV
energy without entropy = -845.93177813 energy(sigma->0) = -845.91898849
--------------------------------------------------------------------------------------------------------
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 -90.1498 2 -90.2078 3 -90.0222 4 -89.9941 5 -89.8944
6 -90.1971 7 -90.2341 8 -90.0544 9 -90.1572 10 -89.8492
11 -89.9717 12 -90.2156 13 -90.1858 14 -89.9979 15 -90.2868
16 -90.1861 17 -90.8910 18 -90.0097 19 -90.1702 20 -90.1664
21 -90.1710 22 -90.0845 23 -90.0883 24 -90.4247 25 -89.9918
26 -90.3470 27 -90.1638 28 -90.9687 29 -90.5539 30 -90.3100
31 -90.6226 32 -75.5129 33 -76.1087 34 -76.0923 35 -75.8394
36 -76.5311 37 -75.9328 38 -76.0884 39 -75.5789 40 -76.0728
41 -76.0492 42 -76.0787 43 -75.5542 44 -76.0642 45 -76.1271
46 -76.0705 47 -76.4144 48 -75.5406 49 -75.8336 50 -76.0476
51 -75.7506 52 -76.5123 53 -76.0434 54 -76.1013 55 -76.0162
56 -76.0621 57 -76.0763 58 -76.0607 59 -76.1194 60 -76.0025
61 -75.9676 62 -76.2236 63 -75.5443 64 -76.2916 65 -76.0769
66 -76.6328 67 -76.5802 68 -76.2273 69 -76.0542 70 -76.3102
71 -76.0815 72 -76.1067 73 -76.0634 74 -76.2762 75 -76.1327
76 -76.4912 77 -76.1619 78 -76.1157 79 -75.5730 80 -75.9138
81 -76.0395 82 -76.3022 83 -76.5749 84 -76.0455 85 -76.0952
86 -76.6692 87 -76.0615 88 -76.3011 89 -76.0483 90 -76.2045
91 -76.0498 92 -75.8265 93 -76.0698 94 -76.3696 95 -75.9569
96 -76.0883 97 -76.0845 98 -76.0683 99 -75.5910 100 -75.3062
101 -76.0935 102 -39.0030 103 -40.7575 104 -39.0425 105 -40.7303
106 -39.0159 107 -40.7964 108 -39.0515 109 -40.7944 110 -40.1329
111 -40.1206 112 -40.3549 113 -39.9268 114 -39.6610 115 -39.7181
116 -40.9865 117 -41.2634
E-fermi : -1.9364 XC(G=0): -6.1446 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1278 2.00000
2 -21.7350 2.00000
3 -21.5689 2.00000
4 -21.5231 2.00000
5 -21.4366 2.00000
6 -21.4166 2.00000
7 -21.3824 2.00000
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165 -5.0834 2.00000
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194 -4.4168 2.00000
195 -4.4092 2.00000
196 -4.3730 2.00000
197 -4.3487 2.00000
198 -4.3364 2.00000
199 -4.2877 2.00000
200 -4.2603 2.00000
201 -4.2140 2.00000
202 -4.2009 2.00000
203 -4.1828 2.00000
204 -4.1796 2.00000
205 -4.1709 2.00000
206 -4.1471 2.00000
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208 -4.1019 2.00000
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210 -4.0399 2.00000
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215 -3.9031 2.00000
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219 -3.8410 2.00000
220 -3.7927 2.00000
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224 -3.6715 2.00000
225 -3.6414 2.00000
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227 -3.6286 2.00000
228 -3.6269 2.00000
229 -3.5885 2.00000
230 -3.5625 2.00000
231 -3.5441 2.00000
232 -3.5132 2.00000
233 -3.4854 2.00000
234 -3.4654 2.00000
235 -3.4573 2.00000
236 -3.4433 2.00000
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239 -3.3890 2.00000
240 -3.3601 2.00000
241 -3.3474 2.00000
242 -3.3184 2.00000
243 -3.2881 2.00000
244 -3.2542 2.00000
245 -3.2373 2.00000
246 -3.2262 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57471.38263 57607.89452-69034.79729 -9.44827 321.44357 -198.40284
Hartree 67612.72084 67356.01689-56907.19825 23.25893 305.69562 -92.48801
E(xc) -2610.56596 -2608.54235 -2610.19196 0.83953 -0.06302 -0.40229
Local ************************118055.87000 7.66800 -627.99522 251.30738
n-local -805.78527 -797.42650 -781.67813 -9.70117 -1.16579 -3.25432
augment 337.57968 331.03616 328.81909 -0.15831 0.16816 2.86329
Kinetic 10561.97684 10458.38521 10422.51314 -5.12657 1.63016 42.53210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5429661 -29.5496524 -43.0662032 7.3321378 -0.2865260 2.1553128
in kB -13.3554163 -21.2828900 -31.0180727 5.2809110 -0.2063680 1.5523460
external PRESSURE = -21.8854596 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.885E+02 -.880E+02 0.414E+02 0.661E-12 0.412E-12 -.239E-11 0.882E+02 0.881E+02 -.431E+02 0.317E+00 -.101E+00 0.178E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.010260 0.085823 0.197732
3.58959 1.21708 7.20073 -0.064441 -0.053074 0.047354
2.96259 0.86971 14.27535 -0.073650 -0.028262 -0.164755
0.92656 3.88259 3.51145 -0.010565 -0.030942 0.084515
0.85831 3.73111 10.84176 -0.123418 0.387390 -0.429791
3.37277 3.62283 5.36114 -0.002431 0.013082 0.032967
3.32405 3.40666 12.58348 0.012274 0.309469 0.373257
1.20356 6.15965 8.95365 -0.101061 -0.196373 0.312875
3.64701 6.09212 7.18926 -0.002896 0.003473 0.152867
3.12525 5.82887 14.44371 -0.351415 0.110953 -0.641470
1.05408 8.74028 3.43899 0.001411 0.008472 0.084341
0.80825 8.54511 10.86511 0.270608 -0.128359 0.012543
3.45220 8.50379 5.35799 -0.013849 -0.031130 0.027347
3.31795 8.19426 12.62448 0.041282 -0.293591 0.083228
6.03615 1.69686 9.06506 0.031014 -0.036813 -0.086495
8.42030 0.97298 7.22532 0.070736 -0.015288 0.016570
7.92052 1.18856 14.44769 0.071821 0.002111 -0.062461
5.76205 3.60490 3.48479 0.047579 -0.016746 0.118857
5.79472 4.14746 10.80471 -0.228892 0.821802 -0.140500
8.20043 3.39586 5.38124 0.030080 0.033045 0.031578
8.11543 3.44463 12.56203 -0.041726 0.032852 -0.038061
6.10805 6.62384 9.02796 -0.066543 -0.061808 0.224032
8.48264 5.90085 7.15209 0.049141 0.034315 0.130991
7.95673 6.40214 15.28586 -0.442087 -0.188022 0.086566
5.83325 8.48218 3.46283 0.041164 0.004102 0.124504
5.69748 9.02149 10.85720 0.376351 -0.665220 0.685776
8.29882 8.29484 5.30974 0.007328 0.003692 0.018528
8.14617 8.34463 12.77065 -0.043201 0.008355 0.002252
9.39781 3.78391 15.24072 0.000560 0.034980 0.083971
5.30673 2.09950 15.28110 -0.050059 0.651656 0.386530
5.86906 4.85430 16.86490 1.514938 -0.771901 0.322497
0.64439 0.17696 2.42622 -0.012438 -0.003451 -0.023726
0.74100 0.30869 10.27768 -0.123604 0.035022 -0.130235
2.88448 2.37469 6.29324 -0.002049 0.037197 -0.021251
2.98269 1.83306 12.94874 -0.003634 0.007805 0.051211
1.45151 2.64674 2.52576 0.007454 0.026509 -0.031416
1.46876 2.72366 9.72716 -0.019362 -0.169145 -0.142818
4.02164 4.79926 6.28100 0.018912 -0.103147 -0.060892
3.45823 4.30994 13.96282 0.036711 0.105248 0.145773
4.47974 3.03892 4.31776 0.048852 -0.018597 -0.048755
4.31661 3.68215 11.26569 -0.461607 -0.664473 1.330099
2.11706 4.27240 4.55941 -0.060220 0.020831 -0.038886
1.87923 3.95820 12.04860 0.020986 0.014626 0.008149
2.55190 0.71329 8.35220 0.052256 -0.006010 -0.069534
1.47265 0.72559 14.92371 -0.050772 -0.029854 0.002460
0.08341 1.43866 7.87971 -0.053942 0.019801 -0.086955
8.73154 2.25278 15.40948 0.002599 0.005534 0.006399
0.44175 5.09899 2.57529 -0.010202 0.003225 -0.017659
0.63773 5.16482 10.10864 -0.221186 0.147668 -0.430538
2.95125 7.26048 6.28911 -0.017445 0.076270 -0.063893
3.65632 6.69626 13.14408 -0.013448 0.172247 0.281937
1.56248 7.45987 2.50371 0.006196 -0.019239 -0.028036
1.35048 7.61258 9.66019 -0.027765 0.088483 -0.015058
4.05657 9.69745 6.29069 0.020758 -0.056616 -0.035264
3.63206 9.19159 13.86799 -0.005194 0.036420 0.041997
4.59099 7.91576 4.35308 0.044451 0.003011 -0.031327
4.23281 8.50859 11.33557 0.398419 0.212950 -0.456214
2.22236 9.13945 4.50719 -0.046739 0.021729 -0.033234
1.77196 8.44956 12.17553 -0.037001 0.005432 -0.014764
2.64685 5.65476 8.40204 0.073053 0.023179 -0.114983
0.22681 6.28753 7.66557 -0.033446 0.057191 -0.118970
9.08219 5.30098 15.87262 -0.025387 0.003765 0.014736
5.38392 9.65427 2.45359 0.009777 -0.010947 -0.035019
5.55520 0.81078 10.34841 0.090227 -0.031259 0.182561
7.91224 1.92803 6.01403 -0.027866 0.049621 -0.016838
7.61908 1.95119 13.02090 0.006275 -0.060625 0.049685
6.28554 2.33641 2.54176 -0.010163 0.010058 -0.030655
6.36658 3.19261 9.61539 0.068355 -0.087988 0.113863
8.51294 4.36385 6.64820 -0.007450 -0.117660 -0.092013
8.92593 4.18715 13.73203 0.026183 0.029087 0.031084
9.44878 3.23774 4.36018 0.084450 -0.023673 -0.055919
9.16950 3.21020 11.41731 1.181606 -0.303170 -1.844160
6.92645 3.97821 4.56292 -0.077410 0.018845 -0.045571
6.82932 4.25681 12.05575 -0.022090 0.013115 -0.025867
7.34095 0.97883 8.43504 -0.062950 0.019477 0.019429
6.51093 0.93600 15.25857 -0.092978 0.037992 0.056252
4.89956 1.84076 7.92183 0.032496 0.005459 0.019780
3.83998 1.44112 15.53311 0.134304 -0.010527 0.069357
5.34721 4.79373 2.48188 -0.008053 0.012847 -0.058721
5.67529 5.67096 10.26805 -0.173608 0.073420 -0.379005
7.99725 6.80777 5.89551 -0.034583 0.060763 -0.054126
8.05517 7.00618 13.73584 0.019013 -0.057801 0.075627
6.32564 7.19929 2.52386 0.005553 -0.001418 -0.031742
6.26555 8.12359 9.63228 -0.003760 0.085236 -0.126026
8.61515 9.23336 6.60173 0.011359 -0.057646 -0.040706
8.63029 9.53311 13.90143 -0.023360 0.097701 0.045684
9.54610 8.16156 4.28925 0.088822 -0.020226 -0.042940
9.07397 8.10290 11.39116 -0.746167 0.243804 1.722845
7.02883 8.89158 4.49465 -0.089485 0.049084 -0.063023
6.70788 8.85047 12.16691 -0.032249 0.017259 -0.026369
7.51065 6.08997 8.43386 0.006427 -0.017810 -0.066672
6.53947 5.57653 15.46800 -0.797565 0.108550 1.021143
5.01577 6.66898 7.83504 -0.031297 0.015679 -0.107770
3.85903 6.07168 15.89743 1.452445 -2.647139 -3.100938
5.50649 3.27879 16.37705 -0.534255 0.981443 0.154422
5.30140 2.68146 13.73832 -0.062640 -0.018588 0.039204
8.09645 7.61706 16.38057 0.078232 -0.023934 0.037560
1.18068 3.55805 15.75016 -0.056377 0.039938 -0.027388
1.57163 6.32753 14.59038 0.065895 -0.070460 0.118242
7.19377 4.34945 17.82160 -0.737463 0.131764 -0.209617
4.95049 5.71402 18.04765 -0.417710 -0.244057 -4.200734
0.95210 1.12076 2.52247 0.001665 -0.018402 -0.002738
1.89314 2.93082 1.70904 0.006167 -0.016460 0.013301
0.88183 5.99330 2.57623 0.007350 0.002732 0.003824
1.99364 7.70856 1.66965 -0.001379 -0.009965 0.029285
5.71907 0.84666 2.54068 0.004712 -0.013634 -0.017536
6.66177 2.60193 1.68657 0.004279 -0.012181 0.016028
5.72170 5.71592 2.54705 0.014394 0.013845 0.003723
6.71525 7.45201 1.67072 0.009209 -0.015280 0.024162
5.98411 2.25758 13.17535 0.032011 -0.032673 -0.056831
0.79398 0.16922 14.49188 0.003219 0.011422 0.004835
7.49772 8.37598 16.28937 -0.015812 0.040596 -0.015036
1.42787 2.61025 15.77225 0.014339 -0.033801 -0.008243
1.07403 6.00397 15.36809 -0.067300 0.059162 -0.048217
7.94067 4.94094 17.97906 0.093436 0.339608 -0.030019
5.22947 5.55841 18.91212 1.178547 -0.669236 2.703703
3.61094 6.62981 16.57836 -1.041775 1.976396 2.358339
-----------------------------------------------------------------------------------
total drift: 0.006909 -0.008072 0.043404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9125936699 eV
energy without entropy= -845.9317781336 energy(sigma->0) = -845.91898849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.623 0.996 0.530 2.148
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.465 1.989
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.623 0.967 0.485 2.076
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.995 0.523 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.036 0.561 2.234
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.929 0.454 1.999
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.600 0.895 0.436 1.930
29 0.621 0.948 0.467 2.036
30 0.623 0.966 0.488 2.077
31 0.596 0.841 0.377 1.814
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.235 2.981 0.006 4.222
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.988 0.006 4.228
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.231
43 1.236 3.008 0.006 4.251
44 1.235 2.991 0.006 4.231
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.239 2.979 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.242 2.951 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.242 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.000 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.967 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.243
92 1.240 2.942 0.006 4.188
93 1.231 3.007 0.005 4.242
94 1.233 3.014 0.010 4.257
95 1.227 2.976 0.004 4.207
96 1.247 2.980 0.011 4.237
97 1.243 2.956 0.011 4.210
98 1.246 2.955 0.011 4.213
99 1.245 2.959 0.011 4.215
100 1.245 2.932 0.010 4.188
101 1.247 2.950 0.012 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.171 0.007 0.001 0.179
117 0.168 0.008 0.001 0.177
--------------------------------------------------
tot 108.13 239.12 15.98 363.24
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1054.063
User time (sec): 841.271
System time (sec): 212.793
Elapsed time (sec): 1054.732
Maximum memory used (kb): 948236.
Average memory used (kb): N/A
Minor page faults: 320558
Major page faults: 0
Voluntary context switches: 26585