./iterations/neb0_image08_iter55_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 14:37:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
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 0.316 0.597 0.614- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.617- 66 1.64 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 0.813 0.658 0.654- 92 1.63 97 1.64 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 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.609 0.495 0.721- 95 1.64 92 1.66 100 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 0.304 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.353 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 1.66
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 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.373 0.689 0.560- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.591- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 0.542 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 0.781 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 0.666 0.106 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.62 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 0.719 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
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 0.667 0.581 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.673- 117 0.98 10 1.63
95 0.554 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.158 0.649 0.623- 114 0.98 10 1.64
100 0.737 0.452 0.764- 115 0.97 31 1.66
101 0.503 0.579 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 0.612 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.811 0.519 0.767- 100 0.97
116 0.537 0.572 0.804- 101 0.98
117 0.370 0.667 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
0.303286510 0.090009470 0.609622500
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341607230 0.350311850 0.536900960
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.315916820 0.597391950 0.613749770
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339890350 0.841725400 0.538653490
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810465630 0.123729120 0.617430030
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832719460 0.353923850 0.536152330
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813007380 0.658489980 0.653766760
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834684230 0.855785820 0.545577620
0.963583270 0.389022700 0.650689990
0.540881900 0.223070800 0.652866180
0.608865360 0.494901540 0.720766610
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304351280 0.188961010 0.552895910
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.353354120 0.441901500 0.594910310
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192514370 0.406428810 0.514315610
0.261885800 0.073200270 0.356510000
0.150293380 0.074063380 0.637126150
0.008559350 0.147641230 0.336342060
0.896397280 0.231516060 0.658275980
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.372585030 0.688775210 0.560397220
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373401300 0.945022100 0.591484660
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181032640 0.867451740 0.519891480
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925644640 0.542156620 0.678433070
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781076840 0.201092420 0.556281990
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916571960 0.429822810 0.586089880
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700704520 0.437354370 0.514664680
0.753356380 0.100451130 0.360046030
0.665732490 0.105527230 0.653033970
0.502812360 0.188906410 0.338139770
0.393243610 0.149879970 0.663208360
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823541120 0.718809340 0.587342450
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881580970 0.978784050 0.594487970
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687644430 0.908223130 0.519450170
0.770772090 0.624976230 0.359995680
0.666515800 0.581080530 0.664762480
0.514737690 0.684396840 0.334435130
0.402026070 0.615106600 0.672705120
0.553677690 0.345083300 0.698729630
0.542032730 0.276915850 0.586090340
0.833839480 0.783816830 0.699680540
0.120342000 0.367145290 0.672252410
0.157565770 0.649192880 0.622989970
0.736989280 0.452065470 0.763808610
0.503206870 0.578863070 0.764820690
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
0.612286270 0.230843740 0.562782950
0.081128380 0.016633090 0.618623320
0.770292590 0.860262440 0.696008890
0.146819100 0.270055550 0.673466470
0.108750630 0.617430790 0.656963550
0.810527010 0.518826660 0.767411710
0.537460260 0.572216010 0.804236430
0.369817570 0.666515130 0.705867340
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
0.30328651 0.09000947 0.60962250
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34160723 0.35031185 0.53690096
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31591682 0.59739195 0.61374977
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33989035 0.84172540 0.53865349
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81046563 0.12372912 0.61743003
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83271946 0.35392385 0.53615233
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81300738 0.65848998 0.65376676
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83468423 0.85578582 0.54557762
0.96358327 0.38902270 0.65068999
0.54088190 0.22307080 0.65286618
0.60886536 0.49490154 0.72076661
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30435128 0.18896101 0.55289591
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35335412 0.44190150 0.59491031
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19251437 0.40642881 0.51431561
0.26188580 0.07320027 0.35651000
0.15029338 0.07406338 0.63712615
0.00855935 0.14764123 0.33634206
0.89639728 0.23151606 0.65827598
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37258503 0.68877521 0.56039722
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37340130 0.94502210 0.59148466
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18103264 0.86745174 0.51989148
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92564464 0.54215662 0.67843307
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78107684 0.20109242 0.55628199
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91657196 0.42982281 0.58608988
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70070452 0.43735437 0.51466468
0.75335638 0.10045113 0.36004603
0.66573249 0.10552723 0.65303397
0.50281236 0.18890641 0.33813977
0.39324361 0.14987997 0.66320836
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82354112 0.71880934 0.58734245
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88158097 0.97878405 0.59448797
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68764443 0.90822313 0.51945017
0.77077209 0.62497623 0.35999568
0.66651580 0.58108053 0.66476248
0.51473769 0.68439684 0.33443513
0.40202607 0.61510660 0.67270512
0.55367769 0.34508330 0.69872963
0.54203273 0.27691585 0.58609034
0.83383948 0.78381683 0.69968054
0.12034200 0.36714529 0.67225241
0.15756577 0.64919288 0.62298997
0.73698928 0.45206547 0.76380861
0.50320687 0.57886307 0.76482069
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
0.61228627 0.23084374 0.56278295
0.08112838 0.01663309 0.61862332
0.77029259 0.86026244 0.69600889
0.14681910 0.27005555 0.67346647
0.10875063 0.61743079 0.65696355
0.81052701 0.51882666 0.76741171
0.53746026 0.57221601 0.80423643
0.36981757 0.66651513 0.70586734
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95532081 0.87708108 14.28204085
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32873016 3.41355077 12.57834388
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.07839459 5.82117833 14.37873321
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31200034 8.20204165 12.61940159
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89743645 1.20565614 14.46495317
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11428489 3.44874725 12.56080522
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92220407 6.41653708 15.31623845
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13343024 8.33905088 12.78161790
9.38946373 3.79076168 15.24415686
5.27052632 2.17367326 15.29513995
5.93297890 4.82247897 16.88588949
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96569626 1.84129655 12.95306845
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.44319562 4.30602962 13.93736837
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87592163 3.96037238 12.04922153
2.55189904 0.71328685 8.35220220
1.46450679 0.72169728 14.92638756
0.08340505 1.43866339 7.87971415
8.73478194 2.25596657 15.42187901
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.63058776 6.71164605 13.12880674
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63854176 9.20859775 13.85711334
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76403997 8.45272734 12.17985123
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01977758 5.28294760 15.89411287
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61106267 1.95950889 13.03239645
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93137048 4.18833100 13.73072616
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82788907 4.26172093 12.05739943
7.34094564 0.97882796 8.43504318
6.48711042 1.02829110 15.29907088
4.89956454 1.84076451 7.92183033
3.83189157 1.46047839 15.53743323
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02484821 7.00430823 13.76007097
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.59040708 9.53758499 13.92747393
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70062737 8.85001681 12.16951236
7.51064989 6.08996838 8.43386359
6.49474324 5.66223463 15.57384266
5.01576877 6.66898182 7.83503921
3.91747067 5.99379554 15.75992029
5.39521259 3.36260210 16.36961418
5.28174037 2.69835666 13.73073694
8.12519872 7.63776201 16.39189179
1.17265096 3.57758119 15.74931434
1.53537128 6.32594316 14.59520966
7.18145938 4.40507060 17.89426370
4.90340877 5.64062699 17.91797438
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
5.96631335 2.24941527 13.18469886
0.79054090 0.16207815 14.49290918
7.50597749 8.38267250 16.30587355
1.43065229 2.63150770 15.77775695
1.05970094 6.01644320 15.39113182
7.89803455 5.05561300 17.97867597
5.23718476 5.57585591 18.84139373
3.60362074 6.49473671 16.53683416
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1349
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) : 0.4236983E+04 (-0.2386318E+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 = 46100.67976261
-Hartree energ DENC = -76206.65993537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97733605
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00829797
eigenvalues EBANDS = -1930.06610543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.98267630 eV
energy without entropy = 4236.99097427 energy(sigma->0) = 4236.98544229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665177E+04 (-0.4565942E+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 = 46100.67976261
-Hartree energ DENC = -76206.65993537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97733605
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01114816
eigenvalues EBANDS = -6595.26291177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.19468392 eV
energy without entropy = -428.20583207 energy(sigma->0) = -428.19839997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146870E+03 (-0.5125078E+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 = 46100.67976261
-Hartree energ DENC = -76206.65993537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97733605
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17846127
eigenvalues EBANDS = -7110.11720584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.88166487 eV
energy without entropy = -943.06012614 energy(sigma->0) = -942.94115196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225830E+02 (-0.1221274E+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 = 46100.67976261
-Hartree energ DENC = -76206.65993537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97733605
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18347744
eigenvalues EBANDS = -7122.38052213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.13996499 eV
energy without entropy = -955.32344244 energy(sigma->0) = -955.20112414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4030485E+00 (-0.4025083E+00)
number of electron 560.0000537 magnetization
augmentation part 51.8843686 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01
rms(prec ) = 0.84397E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -76206.65993537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97733605
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18294752
eigenvalues EBANDS = -7122.78304069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54301348 eV
energy without entropy = -955.72596100 energy(sigma->0) = -955.60399598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079701E+03 (-0.4712163E+02)
number of electron 560.0000450 magnetization
augmentation part 42.2473404 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -77533.95438132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81543413
PAW double counting = 45907.41282797 -45510.78540179
entropy T*S EENTRO = 0.06874508
eigenvalues EBANDS = -5747.52706408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57290643 eV
energy without entropy = -847.64165151 energy(sigma->0) = -847.59582146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6152363E+00 (-0.1478223E+01)
number of electron 560.0000449 magnetization
augmentation part 41.5625155 magnetization
Broyden mixing:
rms(total) = 0.14815E+01 rms(broyden)= 0.14813E+01
rms(prec ) = 0.15114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2697 1.3048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -77751.84464355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96889237
PAW double counting = 65514.51198816 -65117.56960857
entropy T*S EENTRO = 0.10483175
eigenvalues EBANDS = -5540.52606392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95767016 eV
energy without entropy = -847.06250191 energy(sigma->0) = -846.99261408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3090431E+00 (-0.1923148E+00)
number of electron 560.0000454 magnetization
augmentation part 41.7821665 magnetization
Broyden mixing:
rms(total) = 0.60685E+00 rms(broyden)= 0.60675E+00
rms(prec ) = 0.62681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
1.0708 1.0708 2.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -77864.85334468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04212679
PAW double counting = 75968.74078828 -75571.81908908
entropy T*S EENTRO = 0.03262140
eigenvalues EBANDS = -5431.18866340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64862709 eV
energy without entropy = -846.68124849 energy(sigma->0) = -846.65950089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.7261006E-01 (-0.8330087E-01)
number of electron 560.0000451 magnetization
augmentation part 41.7070068 magnetization
Broyden mixing:
rms(total) = 0.15354E+00 rms(broyden)= 0.15334E+00
rms(prec ) = 0.16767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
2.4829 1.1255 1.1255 0.7757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -77983.99590846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.01263936
PAW double counting = 82619.42269889 -82223.04526171
entropy T*S EENTRO = 0.02423280
eigenvalues EBANDS = -5316.39135151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57601703 eV
energy without entropy = -846.60024983 energy(sigma->0) = -846.58409463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.3889486E-01 (-0.1659991E-01)
number of electron 560.0000450 magnetization
augmentation part 41.6724907 magnetization
Broyden mixing:
rms(total) = 0.13178E+00 rms(broyden)= 0.13151E+00
rms(prec ) = 0.14743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.5014 1.1931 1.1039 0.7679 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78016.68142946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15826669
PAW double counting = 83285.21837207 -82888.87558637
entropy T*S EENTRO = 0.07788241
eigenvalues EBANDS = -5284.83156110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53712217 eV
energy without entropy = -846.61500458 energy(sigma->0) = -846.56308297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.3004297E-01 (-0.7448682E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6776725 magnetization
Broyden mixing:
rms(total) = 0.12096E+00 rms(broyden)= 0.12041E+00
rms(prec ) = 0.14193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
2.5160 1.3517 1.0510 0.8441 0.8441 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78022.03439656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28754783
PAW double counting = 83119.74931344 -82723.35827116
entropy T*S EENTRO = 0.11630356
eigenvalues EBANDS = -5279.66450990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50707920 eV
energy without entropy = -846.62338275 energy(sigma->0) = -846.54584705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.1982526E-01 (-0.9267989E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6743125 magnetization
Broyden mixing:
rms(total) = 0.82786E-01 rms(broyden)= 0.82305E-01
rms(prec ) = 0.94494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
2.5397 1.3899 1.0541 0.8061 0.8061 0.4981 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78029.58241770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41329054
PAW double counting = 82973.08525681 -82576.65950225
entropy T*S EENTRO = 0.13012977
eigenvalues EBANDS = -5272.27094470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48725393 eV
energy without entropy = -846.61738370 energy(sigma->0) = -846.53063052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.2598903E-02 (-0.5356260E-02)
number of electron 560.0000450 magnetization
augmentation part 41.6716080 magnetization
Broyden mixing:
rms(total) = 0.56258E-01 rms(broyden)= 0.55818E-01
rms(prec ) = 0.73440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
2.5295 1.8400 0.9398 0.9398 0.9427 0.9427 0.3463 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78038.83749940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52189628
PAW double counting = 82922.06120564 -82525.61499282
entropy T*S EENTRO = 0.13544907
eigenvalues EBANDS = -5263.14764740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48465503 eV
energy without entropy = -846.62010410 energy(sigma->0) = -846.52980472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.2923512E-04 (-0.6898020E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6733735 magnetization
Broyden mixing:
rms(total) = 0.93382E-01 rms(broyden)= 0.92779E-01
rms(prec ) = 0.11569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
2.5563 1.6215 1.0231 1.0231 1.0395 0.6585 0.3921 0.3921 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78050.24674341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63511578
PAW double counting = 82671.01332603 -82274.51253553
entropy T*S EENTRO = 0.14003887
eigenvalues EBANDS = -5251.91076113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48462580 eV
energy without entropy = -846.62466466 energy(sigma->0) = -846.53130542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.1099936E-01 (-0.3688989E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6713354 magnetization
Broyden mixing:
rms(total) = 0.26444E-01 rms(broyden)= 0.25813E-01
rms(prec ) = 0.36636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
2.5668 2.1509 1.0539 1.0539 0.9947 0.9947 0.7004 0.3558 0.3558 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78051.81768675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64745397
PAW double counting = 82716.90986578 -82320.41336720
entropy T*S EENTRO = 0.13927252
eigenvalues EBANDS = -5250.33609836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47362643 eV
energy without entropy = -846.61289895 energy(sigma->0) = -846.52005061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.3314793E-03 (-0.1022431E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6719483 magnetization
Broyden mixing:
rms(total) = 0.23887E-01 rms(broyden)= 0.23847E-01
rms(prec ) = 0.33693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
2.5911 2.3608 0.9663 0.9663 1.0653 1.0653 0.9434 0.4385 0.4385 0.3606
0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78067.02059481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74187781
PAW double counting = 82535.96307856 -82139.41906133
entropy T*S EENTRO = 0.14373349
eigenvalues EBANDS = -5235.27926226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47329496 eV
energy without entropy = -846.61702844 energy(sigma->0) = -846.52120612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.5084314E-03 (-0.8057798E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6711163 magnetization
Broyden mixing:
rms(total) = 0.28668E-01 rms(broyden)= 0.28562E-01
rms(prec ) = 0.35907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
2.5758 2.5758 1.0997 1.0997 1.0690 1.0690 0.6917 0.6917 0.4554 0.3493
0.3493 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78074.55616350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78077320
PAW double counting = 82480.52222128 -82083.96036021
entropy T*S EENTRO = 0.14410095
eigenvalues EBANDS = -5227.80130870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47380339 eV
energy without entropy = -846.61790434 energy(sigma->0) = -846.52183704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.4312511E-03 (-0.5388323E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6708101 magnetization
Broyden mixing:
rms(total) = 0.22458E-01 rms(broyden)= 0.22350E-01
rms(prec ) = 0.29701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
2.7888 2.5984 1.3301 1.3301 1.1045 1.1045 0.7761 0.7761 0.6299 0.3620
0.3620 0.3253 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78080.52282136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79991724
PAW double counting = 82455.01671685 -82058.44496880
entropy T*S EENTRO = 0.14608496
eigenvalues EBANDS = -5221.86609712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47423464 eV
energy without entropy = -846.62031959 energy(sigma->0) = -846.52292962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2193439E-02 (-0.2274021E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6717298 magnetization
Broyden mixing:
rms(total) = 0.14856E-01 rms(broyden)= 0.14802E-01
rms(prec ) = 0.18282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
2.8637 2.4359 2.2761 1.0353 1.0353 1.0264 1.0264 0.9094 0.6332 0.6332
0.3803 0.3461 0.3461 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78090.34508819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82655065
PAW double counting = 82456.23797437 -82059.65385405
entropy T*S EENTRO = 0.14663762
eigenvalues EBANDS = -5212.08558206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47642808 eV
energy without entropy = -846.62306569 energy(sigma->0) = -846.52530728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.3750255E-02 (-0.3471154E-03)
number of electron 560.0000450 magnetization
augmentation part 41.6709220 magnetization
Broyden mixing:
rms(total) = 0.20687E-01 rms(broyden)= 0.20520E-01
rms(prec ) = 0.25873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
3.2234 2.5751 1.8653 1.1921 1.1921 1.0156 1.0156 1.0202 0.6597 0.6597
0.4973 0.3778 0.3477 0.3477 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78098.43536376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84987821
PAW double counting = 82499.09228320 -82102.50986108
entropy T*S EENTRO = 0.14808033
eigenvalues EBANDS = -5204.02212883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48017833 eV
energy without entropy = -846.62825866 energy(sigma->0) = -846.52953844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7764780E-03 (-0.2095826E-03)
number of electron 560.0000450 magnetization
augmentation part 41.6710591 magnetization
Broyden mixing:
rms(total) = 0.96674E-02 rms(broyden)= 0.96054E-02
rms(prec ) = 0.11600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
3.8329 2.6106 1.8175 1.3560 1.3560 1.0510 1.0510 1.0277 0.7000 0.7000
0.5089 0.5089 0.3515 0.3515 0.3533 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78101.02589356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86385140
PAW double counting = 82490.38613716 -82093.80329609
entropy T*S EENTRO = 0.14890721
eigenvalues EBANDS = -5201.44759453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48095481 eV
energy without entropy = -846.62986202 energy(sigma->0) = -846.53059055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.2276354E-02 (-0.1318683E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6694889 magnetization
Broyden mixing:
rms(total) = 0.10529E-01 rms(broyden)= 0.10432E-01
rms(prec ) = 0.13799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
4.2798 2.6066 1.9737 1.2341 1.2341 1.1024 1.0920 1.0920 0.7129 0.7129
0.6644 0.6644 0.5047 0.3735 0.3486 0.3486 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78104.55293791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87949026
PAW double counting = 82493.88125950 -82097.30108188
entropy T*S EENTRO = 0.14897867
eigenvalues EBANDS = -5197.93587340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48323116 eV
energy without entropy = -846.63220983 energy(sigma->0) = -846.53289072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.8498527E-03 (-0.5277334E-04)
number of electron 560.0000451 magnetization
augmentation part 41.6697621 magnetization
Broyden mixing:
rms(total) = 0.54054E-02 rms(broyden)= 0.53923E-02
rms(prec ) = 0.68380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
4.6783 2.6099 2.1150 1.3620 1.1989 1.1989 1.1559 1.1559 0.7247 0.7247
0.7619 0.7619 0.5401 0.5401 0.3653 0.3499 0.3499 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78106.00833787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87633332
PAW double counting = 82503.67027038 -82107.09003263
entropy T*S EENTRO = 0.14862242
eigenvalues EBANDS = -5196.47787023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48408102 eV
energy without entropy = -846.63270344 energy(sigma->0) = -846.53362182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1048759E-02 (-0.2081255E-04)
number of electron 560.0000451 magnetization
augmentation part 41.6702122 magnetization
Broyden mixing:
rms(total) = 0.32205E-02 rms(broyden)= 0.31980E-02
rms(prec ) = 0.38639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
5.5596 2.6647 2.3509 1.7385 1.1911 1.1911 1.0798 1.0798 0.8845 0.7323
0.7323 0.7152 0.7152 0.5523 0.5523 0.2356 0.3496 0.3496 0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78107.48144086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87578461
PAW double counting = 82514.33850867 -82117.76069143
entropy T*S EENTRO = 0.14846825
eigenvalues EBANDS = -5195.00269262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48512978 eV
energy without entropy = -846.63359803 energy(sigma->0) = -846.53461919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.6030211E-03 (-0.4668611E-05)
number of electron 560.0000451 magnetization
augmentation part 41.6699089 magnetization
Broyden mixing:
rms(total) = 0.27869E-02 rms(broyden)= 0.27832E-02
rms(prec ) = 0.32641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
6.1939 2.6222 2.5332 1.4180 1.2800 1.2800 1.2007 1.2007 0.9672 0.8538
0.8538 0.7706 0.7706 0.6029 0.6029 0.5109 0.3669 0.3497 0.3497 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78108.46351557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87793566
PAW double counting = 82518.12373849 -82121.54825124
entropy T*S EENTRO = 0.14847880
eigenvalues EBANDS = -5194.02105254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48573280 eV
energy without entropy = -846.63421159 energy(sigma->0) = -846.53522573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.3027014E-03 (-0.3240638E-05)
number of electron 560.0000451 magnetization
augmentation part 41.6700024 magnetization
Broyden mixing:
rms(total) = 0.13511E-02 rms(broyden)= 0.13387E-02
rms(prec ) = 0.16170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
6.8770 3.0618 2.5156 1.7545 1.7545 1.1533 1.1533 1.1301 1.1301 0.9078
0.9078 0.7436 0.7436 0.6782 0.6782 0.6063 0.5289 0.3666 0.3497 0.3497
0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78109.00895157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87752036
PAW double counting = 82518.95898979 -82122.38373621
entropy T*S EENTRO = 0.14854522
eigenvalues EBANDS = -5193.47533667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48603550 eV
energy without entropy = -846.63458071 energy(sigma->0) = -846.53555057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.2970864E-03 (-0.2545938E-05)
number of electron 560.0000451 magnetization
augmentation part 41.6699920 magnetization
Broyden mixing:
rms(total) = 0.10198E-02 rms(broyden)= 0.10105E-02
rms(prec ) = 0.13042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
7.2513 3.0873 2.5523 2.1435 1.3881 1.1837 1.1837 1.0161 1.0161 1.0543
1.0543 0.7511 0.7511 0.7637 0.7637 0.6801 0.6801 0.5233 0.3667 0.3497
0.3497 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78109.39643446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87666053
PAW double counting = 82518.90076620 -82122.32652310
entropy T*S EENTRO = 0.14852519
eigenvalues EBANDS = -5193.08626055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48633258 eV
energy without entropy = -846.63485777 energy(sigma->0) = -846.53584098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4591628E-04 (-0.9963417E-06)
number of electron 560.0000451 magnetization
augmentation part 41.6699792 magnetization
Broyden mixing:
rms(total) = 0.71780E-03 rms(broyden)= 0.71578E-03
rms(prec ) = 0.83421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
7.2901 3.1267 2.5608 1.8740 1.8740 1.2745 1.2745 1.0986 1.0986 1.0944
1.0621 0.7373 0.7373 0.7706 0.7706 0.6356 0.6356 0.5954 0.5234 0.3667
0.3497 0.3497 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78109.44663776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87682547
PAW double counting = 82518.43742274 -82121.86299722
entropy T*S EENTRO = 0.14851657
eigenvalues EBANDS = -5193.03644190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48637850 eV
energy without entropy = -846.63489507 energy(sigma->0) = -846.53588402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2494180E-04 (-0.4286199E-06)
number of electron 560.0000451 magnetization
augmentation part 41.6700442 magnetization
Broyden mixing:
rms(total) = 0.68025E-03 rms(broyden)= 0.67974E-03
rms(prec ) = 0.84860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
7.6577 3.4230 2.6222 2.0763 2.0763 1.3041 1.3041 1.1312 1.1312 1.0998
1.0998 0.8573 0.8573 0.7447 0.7447 0.7916 0.6752 0.6752 0.6482 0.5237
0.3667 0.3497 0.3497 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78109.40858771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87613021
PAW double counting = 82518.54625547 -82121.97154930
entropy T*S EENTRO = 0.14845418
eigenvalues EBANDS = -5193.07403989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48640344 eV
energy without entropy = -846.63485762 energy(sigma->0) = -846.53588817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3468867E-04 (-0.3592414E-06)
number of electron 560.0000451 magnetization
augmentation part 41.6700244 magnetization
Broyden mixing:
rms(total) = 0.23013E-03 rms(broyden)= 0.22258E-03
rms(prec ) = 0.26499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
7.8859 3.5276 2.6129 2.4656 1.7066 1.3274 1.3274 1.2032 1.2032 1.1881
1.1881 0.9933 0.7425 0.7425 0.8440 0.8440 0.6866 0.6866 0.6350 0.6350
0.5229 0.2356 0.3497 0.3497 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78109.41921919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87662911
PAW double counting = 82518.37045553 -82121.79570710
entropy T*S EENTRO = 0.14841426
eigenvalues EBANDS = -5193.06394433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48643813 eV
energy without entropy = -846.63485239 energy(sigma->0) = -846.53590955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9235824E-05 (-0.1738227E-06)
number of electron 560.0000451 magnetization
augmentation part 41.6700244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.67976261
-Hartree energ DENC = -78109.41795942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87680772
PAW double counting = 82517.79847717 -82121.22364904
entropy T*S EENTRO = 0.14840567
eigenvalues EBANDS = -5193.06546307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48644737 eV
energy without entropy = -846.63485304 energy(sigma->0) = -846.53591592
--------------------------------------------------------------------------------------------------------
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)
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6 -90.1077 7 -90.2568 8 -90.0466 9 -90.0688 10 -89.6431
11 -89.9183 12 -90.2262 13 -90.1052 14 -90.0327 15 -90.2300
16 -90.0762 17 -90.9640 18 -89.9223 19 -90.2066 20 -90.0744
21 -90.2619 22 -90.0201 23 -89.9986 24 -90.5099 25 -89.9234
26 -90.3395 27 -90.0854 28 -91.1037 29 -90.6206 30 -90.4041
31 -90.1973 32 -75.4721 33 -76.0979 34 -75.9905 35 -76.0103
36 -76.4656 37 -75.9560 38 -75.9835 39 -75.6254 40 -75.9871
41 -76.1547 42 -76.0080 43 -75.7370 44 -75.9795 45 -76.2508
46 -75.9539 47 -76.4768 48 -75.4543 49 -75.9364 50 -75.9437
51 -75.9021 52 -76.4525 53 -76.0620 54 -76.0016 55 -76.0991
56 -75.9942 57 -76.0962 58 -76.0039 59 -76.1710 60 -75.9421
61 -75.9087 62 -76.3487 63 -75.4607 64 -76.2734 65 -75.9501
66 -76.7127 67 -76.4976 68 -76.2167 69 -75.9478 70 -76.3934
71 -76.0059 72 -76.2026 73 -75.9994 74 -76.3499 75 -76.0212
76 -76.5068 77 -76.0721 78 -76.1903 79 -75.4580 80 -75.8926
81 -75.9291 82 -76.3970 83 -76.5029 84 -75.9960 85 -75.9789
86 -76.7109 87 -76.0154 88 -76.3199 89 -76.0117 90 -76.2476
91 -75.9518 92 -75.9500 93 -75.9673 94 -75.8102 95 -76.2502
96 -76.2534 97 -76.1510 98 -76.1579 99 -75.7304 100 -75.7431
101 -75.9823 102 -38.9516 103 -40.6956 104 -38.9648 105 -40.6752
106 -38.9336 107 -40.7213 108 -38.9515 109 -40.7286 110 -40.2309
111 -40.2346 112 -40.4285 113 -40.0242 114 -39.8414 115 -40.0705
116 -40.0902 117 -39.9267
E-fermi : -2.3036 XC(G=0): -6.1314 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.6871 2.00000
3 -21.6342 2.00000
4 -21.5278 2.00000
5 -21.4981 2.00000
6 -21.3813 2.00000
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250 -3.1492 2.00000
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252 -3.1054 2.00000
253 -3.0792 2.00000
254 -3.0549 2.00000
255 -3.0268 2.00000
256 -3.0036 2.00001
257 -2.9941 2.00001
258 -2.9605 2.00003
259 -2.9592 2.00004
260 -2.9411 2.00006
261 -2.9400 2.00007
262 -2.9017 2.00020
263 -2.8822 2.00034
264 -2.8571 2.00065
265 -2.8520 2.00073
266 -2.7875 2.00329
267 -2.7501 2.00704
268 -2.7285 2.01047
269 -2.6957 2.01814
270 -2.6618 2.02958
271 -2.6578 2.03117
272 -2.5946 2.05923
273 -2.5477 2.07091
274 -2.5378 2.06994
275 -2.5010 2.04738
276 -2.4754 2.00730
277 -2.4567 1.96136
278 -2.4442 1.92172
279 -2.4056 1.75083
280 -2.3938 1.68399
281 2.6883 -0.00000
282 3.1155 0.00000
283 3.6520 0.00000
284 4.0465 0.00000
285 4.3728 0.00000
286 4.3944 0.00000
287 4.4991 0.00000
288 4.5771 0.00000
289 4.6711 0.00000
290 4.8425 0.00000
291 4.9655 0.00000
292 5.0612 0.00000
293 5.1072 0.00000
294 5.2879 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57528.07126 57554.60061-68982.18089 14.87806 290.53924 -175.92393
Hartree 67643.07502 67312.69730-56846.25420 32.28913 287.19722 -65.25031
E(xc) -2611.21745 -2609.31998 -2610.89847 0.83478 -0.11961 -0.42613
Local ************************117938.67685 -22.75493 -580.89464 199.65764
n-local -802.54088 -794.77256 -778.02001 -8.95490 -1.03966 -3.11643
augment 337.11871 331.05675 328.67415 -0.41370 0.34534 2.93124
Kinetic 10561.71894 10464.36494 10424.95635 -8.42657 3.92254 44.42048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2969670 -25.2769414 -41.4490203 7.4518664 -0.0495776 2.2925546
in kB -11.0175126 -18.2055056 -29.8533102 5.3671444 -0.0357079 1.6511932
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.914E+02 -.799E+02 0.508E+02 0.853E-12 0.554E-12 0.119E-11 0.914E+02 0.799E+02 -.506E+02 -.103E-02 -.547E-02 -.116E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.042043 0.026568 0.023704
3.58959 1.21708 7.20073 -0.063758 -0.051270 0.024386
2.95532 0.87708 14.28204 0.037575 -0.091567 -0.112630
0.92656 3.88259 3.51145 -0.026101 -0.002652 0.084843
0.85831 3.73111 10.84176 -0.210134 0.307970 -0.657693
3.37277 3.62283 5.36114 0.017779 0.009534 0.072177
3.32873 3.41355 12.57834 -0.067091 -0.072501 0.114324
1.20356 6.15965 8.95365 -0.046531 -0.138762 0.101753
3.64701 6.09212 7.18926 0.030347 0.016808 0.111157
3.07839 5.82118 14.37873 -0.080741 -0.078305 0.125576
1.05408 8.74028 3.43899 0.014782 0.000800 0.094462
0.80825 8.54511 10.86511 0.199703 -0.061871 -0.059409
3.45220 8.50379 5.35799 -0.002395 -0.043358 0.092925
3.31200 8.20204 12.61940 0.013228 0.138021 -0.048237
6.03615 1.69686 9.06506 0.067615 -0.098020 -0.226527
8.42030 0.97298 7.22532 0.071789 0.000112 -0.002614
7.89744 1.20566 14.46495 0.045748 -0.010026 0.022708
5.76205 3.60490 3.48479 0.012032 0.020854 0.081155
5.79472 4.14746 10.80471 -0.166910 0.886818 -0.306540
8.20043 3.39586 5.38124 0.033822 -0.001591 0.098751
8.11428 3.44875 12.56081 -0.029808 -0.005176 0.013089
6.10805 6.62384 9.02796 -0.049590 -0.062277 0.106009
8.48264 5.90085 7.15209 -0.006614 0.032379 0.088555
7.92220 6.41654 15.31624 -0.086255 -0.037848 -0.010202
5.83325 8.48218 3.46283 0.000014 0.014365 0.088220
5.69748 9.02149 10.85720 0.344846 -0.668218 0.525506
8.29882 8.29484 5.30974 0.011056 -0.016021 0.128433
8.13343 8.33905 12.78162 0.014447 0.103984 -0.079917
9.38946 3.79076 15.24416 -0.032634 -0.077375 0.027332
5.27053 2.17367 15.29514 -0.008745 -0.008541 0.007192
5.93298 4.82248 16.88589 -0.093139 0.091052 0.036813
0.64439 0.17696 2.42622 -0.011159 -0.009262 -0.033607
0.74100 0.30869 10.27768 -0.115313 0.016055 -0.090745
2.88448 2.37469 6.29324 -0.004951 0.041017 -0.020643
2.96570 1.84130 12.95307 0.014864 0.023746 -0.028576
1.45151 2.64674 2.52576 0.006063 0.007098 -0.042173
1.46876 2.72366 9.72716 -0.024550 -0.084244 -0.036245
4.02164 4.79926 6.28100 0.009471 -0.110362 -0.059871
3.44320 4.30603 13.93737 -0.022265 0.045147 0.025415
4.47974 3.03892 4.31776 0.055734 -0.022008 -0.051042
4.31661 3.68215 11.26569 -0.456386 -0.657145 1.226338
2.11706 4.27240 4.55941 -0.071448 0.018399 -0.054634
1.87592 3.96037 12.04922 -0.000969 -0.011941 -0.018629
2.55190 0.71329 8.35220 0.039506 0.001541 -0.026435
1.46451 0.72170 14.92639 0.009769 -0.009432 -0.001240
0.08341 1.43866 7.87971 -0.019372 0.027234 -0.037008
8.73478 2.25597 15.42188 0.013439 0.105086 -0.015118
0.44175 5.09899 2.57529 0.004322 -0.002615 -0.019893
0.63773 5.16482 10.10864 -0.232571 0.110576 -0.332284
2.95125 7.26048 6.28911 -0.023741 0.083456 -0.068861
3.63059 6.71165 13.12881 -0.025884 -0.038314 -0.099182
1.56248 7.45987 2.50371 0.002082 -0.013207 -0.034479
1.35048 7.61258 9.66019 -0.028308 0.089376 0.057901
4.05657 9.69745 6.29069 0.017331 -0.062043 -0.042947
3.63854 9.20860 13.85711 -0.059225 0.041321 0.052496
4.59099 7.91576 4.35308 0.061780 0.007848 -0.044432
4.23281 8.50859 11.33557 0.370777 0.237913 -0.483751
2.22236 9.13945 4.50719 -0.068849 0.020645 -0.056676
1.76404 8.45273 12.17985 -0.004197 0.044445 0.012694
2.64685 5.65476 8.40204 0.023637 0.020066 -0.053451
0.22681 6.28753 7.66557 0.006872 0.043907 -0.052268
9.01978 5.28295 15.89411 0.140169 -0.003798 -0.023541
5.38392 9.65427 2.45359 0.028105 -0.019318 -0.029515
5.55520 0.81078 10.34841 0.081356 -0.038696 0.243753
7.91224 1.92803 6.01403 -0.024345 0.063823 -0.028566
7.61106 1.95951 13.03240 -0.026197 0.013413 0.003771
6.28554 2.33641 2.54176 -0.007005 -0.006307 -0.034025
6.36658 3.19261 9.61539 0.056746 -0.043711 0.205358
8.51294 4.36385 6.64820 -0.007294 -0.108717 -0.089183
8.93137 4.18833 13.73073 -0.012732 0.037383 0.018851
9.44878 3.23774 4.36018 0.093936 -0.017086 -0.078287
9.16950 3.21020 11.41731 1.139439 -0.309694 -1.793064
6.92645 3.97821 4.56292 -0.072258 0.021523 -0.052064
6.82789 4.26172 12.05740 0.009001 -0.000172 0.004670
7.34095 0.97883 8.43504 -0.103452 0.033867 0.068597
6.48711 1.02829 15.29907 0.081972 -0.139279 -0.014267
4.89956 1.84076 7.92183 0.039875 0.017372 0.055476
3.83189 1.46048 15.53743 -0.122357 -0.008899 0.013227
5.34721 4.79373 2.48188 0.013438 0.008648 -0.048120
5.67529 5.67096 10.26805 -0.193423 0.017667 -0.310236
7.99725 6.80777 5.89551 -0.019604 0.074750 -0.069032
8.02485 7.00431 13.76007 0.015209 0.000382 -0.035347
6.32564 7.19929 2.52386 0.009216 0.001137 -0.031246
6.26555 8.12359 9.63228 -0.015751 0.113677 -0.059095
8.61515 9.23336 6.60173 0.005392 -0.073665 -0.061609
8.59041 9.53758 13.92747 -0.036671 0.005425 0.003226
9.54610 8.16156 4.28925 0.094762 -0.005558 -0.074814
9.07397 8.10290 11.39116 -1.000763 0.227407 2.064716
7.02883 8.89158 4.49465 -0.086721 0.052659 -0.077724
6.70063 8.85002 12.16951 0.049852 -0.021475 0.036501
7.51065 6.08997 8.43386 -0.004214 -0.016502 -0.025922
6.49474 5.66223 15.57384 -0.004902 -0.014198 0.024817
5.01577 6.66898 7.83504 -0.032828 0.013972 -0.080331
3.91747 5.99380 15.75992 -0.170298 0.242668 0.232924
5.39521 3.36260 16.36961 0.082839 0.108040 0.122622
5.28174 2.69836 13.73074 -0.047882 0.053218 -0.057200
8.12520 7.63776 16.39189 0.050634 0.088632 0.063005
1.17265 3.57758 15.74931 0.033926 0.004185 0.007617
1.53537 6.32594 14.59521 -0.005438 -0.030330 -0.024306
7.18146 4.40507 17.89426 0.169189 -0.033062 0.049856
4.90341 5.64063 17.91797 0.380983 -0.212538 0.461336
0.95210 1.12076 2.52247 -0.001172 -0.003826 0.005049
1.89314 2.93082 1.70904 0.006613 -0.012188 0.018404
0.88183 5.99330 2.57623 -0.000768 -0.007714 0.010466
1.99364 7.70856 1.66965 0.000906 -0.009803 0.033874
5.71907 0.84666 2.54068 0.000857 -0.013274 -0.012686
6.66177 2.60193 1.68657 0.001325 -0.006375 0.023344
5.72170 5.71592 2.54705 0.005271 -0.006509 0.007824
6.71525 7.45201 1.67072 0.007397 -0.012659 0.030254
5.96631 2.24942 13.18470 -0.000542 0.028003 0.009758
0.79054 0.16208 14.49291 -0.029704 0.002592 0.002304
7.50598 8.38267 16.30587 0.042256 0.031316 0.048472
1.43065 2.63151 15.77776 -0.012769 0.056172 -0.000194
1.05970 6.01644 15.39113 0.017739 0.025735 -0.066532
7.89803 5.05561 17.97868 0.062255 -0.052895 -0.014210
5.23718 5.57586 18.84139 -0.146546 -0.009816 -0.494494
3.60362 6.49474 16.53683 0.096219 -0.193790 -0.320415
-----------------------------------------------------------------------------------
total drift: 0.047107 -0.015077 0.082683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4864473665 eV
energy without entropy= -846.6348530392 energy(sigma->0) = -846.53591592
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.608 0.932 0.476 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.508 2.134
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.937 0.462 2.017
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.953 0.471 2.047
30 0.625 0.976 0.497 2.097
31 0.616 0.935 0.459 2.010
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 2.973 0.006 4.215
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 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.248
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 2.959 0.006 4.202
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 2.994 0.006 4.240
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 2.984 0.007 4.232
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 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.954 0.006 4.200
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 2.989 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 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.006 0.005 4.241
78 1.243 2.975 0.007 4.225
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 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.980 0.010 4.230
95 1.228 3.002 0.004 4.234
96 1.246 2.978 0.011 4.235
97 1.244 2.954 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.244 2.960 0.010 4.214
100 1.245 2.953 0.011 4.208
101 1.249 2.934 0.011 4.194
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.151 0.005 0.000 0.157
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.13 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1090.492
User time (sec): 882.438
System time (sec): 208.053
Elapsed time (sec): 1091.085
Maximum memory used (kb): 950780.
Average memory used (kb): N/A
Minor page faults: 352181
Major page faults: 0
Voluntary context switches: 25576