./iterations/neb0_image08_iter47_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 11:36:37
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 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 0.342 0.351 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.597 0.614- 94 1.62 39 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.608 0.495 0.721- 95 1.63 92 1.65 100 1.66 101 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 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 0.354 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.67
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.374 0.689 0.561- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.867 0.520- 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 0.925 0.541 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.65
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 0.917 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 0.105 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.882 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 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.581 0.665- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.673- 117 0.97 10 1.62
95 0.553 0.346 0.699- 30 1.62 31 1.63
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.833 0.783 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 0.736 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.579 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 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 0.810 0.519 0.768- 100 0.97
116 0.536 0.573 0.804- 101 0.97
117 0.370 0.667 0.706- 94 0.97
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
0.303763820 0.089736010 0.609501640
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341814400 0.350828280 0.537106260
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316618770 0.597451310 0.614255600
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340507790 0.841655920 0.538609220
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811165690 0.123463720 0.617341910
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832726380 0.354015270 0.536165620
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812268970 0.657905830 0.653616450
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834987100 0.856261720 0.545378230
0.963597220 0.388371870 0.650619330
0.541090720 0.222851030 0.652696160
0.608428270 0.495176630 0.720834840
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304756350 0.189536890 0.553138840
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354125060 0.442100850 0.595238780
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192565180 0.406523800 0.514359300
0.261885800 0.073200270 0.356510000
0.150620710 0.074110810 0.637143610
0.008559350 0.147641230 0.336342060
0.896114670 0.231646780 0.658221350
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.373873400 0.689003510 0.560928910
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373215400 0.945173330 0.591585860
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181069150 0.866827350 0.519842270
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925271850 0.541167610 0.678457000
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781283310 0.200832500 0.556180320
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916574120 0.429788940 0.586067810
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700634540 0.437256380 0.514683310
0.753356380 0.100451130 0.360046030
0.666430320 0.104829210 0.652901940
0.502812360 0.188906410 0.338139770
0.393378830 0.149080850 0.663300670
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824131460 0.718364850 0.587045250
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.882418080 0.978632350 0.594314250
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687633790 0.908135700 0.519430730
0.770772090 0.624976230 0.359995680
0.665676510 0.580765460 0.664759430
0.514737690 0.684396840 0.334435130
0.401768200 0.615297630 0.673090000
0.552722380 0.346286030 0.698637570
0.542289470 0.276653190 0.585818480
0.832952150 0.783237810 0.699731890
0.120387910 0.366627120 0.672310640
0.158361350 0.649140990 0.623254760
0.736039660 0.452156070 0.764027120
0.504103240 0.579325870 0.764839770
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
0.612731950 0.230515940 0.562633140
0.081329440 0.016686120 0.618614230
0.769826430 0.859836870 0.695696200
0.146801900 0.269558580 0.673448730
0.108929890 0.617318430 0.656987270
0.809584260 0.518632980 0.767501180
0.536407710 0.572707250 0.803689780
0.369979770 0.667128250 0.705804060
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
0.30376382 0.08973601 0.60950164
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34181440 0.35082828 0.53710626
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31661877 0.59745131 0.61425560
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34050779 0.84165592 0.53860922
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81116569 0.12346372 0.61734191
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83272638 0.35401527 0.53616562
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81226897 0.65790583 0.65361645
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83498710 0.85626172 0.54537823
0.96359722 0.38837187 0.65061933
0.54109072 0.22285103 0.65269616
0.60842827 0.49517663 0.72083484
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30475635 0.18953689 0.55313884
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35412506 0.44210085 0.59523878
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19256518 0.40652380 0.51435930
0.26188580 0.07320027 0.35651000
0.15062071 0.07411081 0.63714361
0.00855935 0.14764123 0.33634206
0.89611467 0.23164678 0.65822135
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37387340 0.68900351 0.56092891
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37321540 0.94517333 0.59158586
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18106915 0.86682735 0.51984227
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92527185 0.54116761 0.67845700
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78128331 0.20083250 0.55618032
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91657412 0.42978894 0.58606781
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70063454 0.43725638 0.51468331
0.75335638 0.10045113 0.36004603
0.66643032 0.10482921 0.65290194
0.50281236 0.18890641 0.33813977
0.39337883 0.14908085 0.66330067
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82413146 0.71836485 0.58704525
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88241808 0.97863235 0.59431425
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68763379 0.90813570 0.51943073
0.77077209 0.62497623 0.35999568
0.66567651 0.58076546 0.66475943
0.51473769 0.68439684 0.33443513
0.40176820 0.61529763 0.67309000
0.55272238 0.34628603 0.69863757
0.54228947 0.27665319 0.58581848
0.83295215 0.78323781 0.69973189
0.12038791 0.36662712 0.67231064
0.15836135 0.64914099 0.62325476
0.73603966 0.45215607 0.76402712
0.50410324 0.57932587 0.76483977
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
0.61273195 0.23051594 0.56263314
0.08132944 0.01668612 0.61861423
0.76982643 0.85983687 0.69569620
0.14680190 0.26955858 0.67344873
0.10892989 0.61731843 0.65698727
0.80958426 0.51863298 0.76750118
0.53640771 0.57270725 0.80368978
0.36997977 0.66712825 0.70580406
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95997187 0.87441640 14.27920938
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33074889 3.41858303 12.58315359
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08523461 5.82175675 14.39058364
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31801687 8.20136461 12.61836445
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90425806 1.20307000 14.46288872
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11435232 3.44963808 12.56111657
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91500877 6.41084494 15.31271703
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13638150 8.34368820 12.77694665
9.38959966 3.78441978 15.24250147
5.27256112 2.17153175 15.29115677
5.92871976 4.82515954 16.88748796
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96964340 1.84690811 12.95875974
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45070790 4.30797215 13.94506366
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87641673 3.96129799 12.05024509
2.55189904 0.71328685 8.35220220
1.46769640 0.72215945 14.92679661
0.08340505 1.43866339 7.87971415
8.73202810 2.25724035 15.42059916
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.64314205 6.71387068 13.14126301
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63673029 9.21007138 13.85948422
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76439574 8.44664308 12.17869835
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01614499 5.27331037 15.89467349
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61307458 1.95697615 13.03001456
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93139153 4.18800096 13.73020911
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82720716 4.26076609 12.05783589
7.34094564 0.97882796 8.43504318
6.49391030 1.02148937 15.29597772
4.89956454 1.84076451 7.92183033
3.83320920 1.45269151 15.53959584
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03060067 6.99997698 13.75310826
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.59856415 9.53610678 13.92340407
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70052369 8.84916486 12.16905692
7.51064989 6.08996838 8.43386359
6.48656493 5.65916449 15.57377120
5.01576877 6.66898182 7.83503921
3.91495791 5.99565700 15.76893713
5.38590374 3.37432189 16.36745743
5.28424213 2.69579721 13.72436789
8.11655229 7.63211986 16.39309480
1.17309832 3.57253198 15.75067853
1.54312367 6.32543753 14.60141308
7.17220598 4.40595344 17.89938288
4.91214328 5.64513666 17.91842138
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
5.97065620 2.24622108 13.18118916
0.79250009 0.16259489 14.49269622
7.50143508 8.37852561 16.29854795
1.43048469 2.62666506 15.77734134
1.06144771 6.01534832 15.39168753
7.88884810 5.05372572 17.98077204
5.22692838 5.58064271 18.82858699
3.60520127 6.50071115 16.53535166
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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) : 0.4237417E+04 (-0.2386403E+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 = 46089.26360379
-Hartree energ DENC = -76194.15039949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02352784
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00702266
eigenvalues EBANDS = -1930.77272772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.41689816 eV
energy without entropy = 4237.42392082 energy(sigma->0) = 4237.41923905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665552E+04 (-0.4566638E+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 = 46089.26360379
-Hartree energ DENC = -76194.15039949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02352784
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01028844
eigenvalues EBANDS = -6596.34173372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.13479673 eV
energy without entropy = -428.14508517 energy(sigma->0) = -428.13822621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147633E+03 (-0.5125754E+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 = 46089.26360379
-Hartree energ DENC = -76194.15039949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02352784
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17411534
eigenvalues EBANDS = -7111.26885509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.89809120 eV
energy without entropy = -943.07220654 energy(sigma->0) = -942.95612965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1227473E+02 (-0.1222854E+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 = 46089.26360379
-Hartree energ DENC = -76194.15039949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02352784
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17857871
eigenvalues EBANDS = -7123.54804809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17282084 eV
energy without entropy = -955.35139954 energy(sigma->0) = -955.23234707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4035034E+00 (-0.4029517E+00)
number of electron 560.0000543 magnetization
augmentation part 51.8907155 magnetization
Broyden mixing:
rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01
rms(prec ) = 0.84392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -76194.15039949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02352784
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17824729
eigenvalues EBANDS = -7123.95122004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57632420 eV
energy without entropy = -955.75457149 energy(sigma->0) = -955.63573997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1080269E+03 (-0.4715257E+02)
number of electron 560.0000454 magnetization
augmentation part 42.2525837 magnetization
Broyden mixing:
rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -77518.93015454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.88669628
PAW double counting = 45904.25886859 -45507.63631401
entropy T*S EENTRO = 0.06416097
eigenvalues EBANDS = -5751.17347677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54944470 eV
energy without entropy = -847.61360566 energy(sigma->0) = -847.57083168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5950724E+00 (-0.1479845E+01)
number of electron 560.0000453 magnetization
augmentation part 41.5665529 magnetization
Broyden mixing:
rms(total) = 0.14793E+01 rms(broyden)= 0.14790E+01
rms(prec ) = 0.15091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
1.2859 1.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -77736.61584742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05278418
PAW double counting = 65518.61387032 -65121.67723769
entropy T*S EENTRO = 0.09894757
eigenvalues EBANDS = -5544.40766399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95437226 eV
energy without entropy = -847.05331982 energy(sigma->0) = -846.98735478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3118892E+00 (-0.1963988E+00)
number of electron 560.0000458 magnetization
augmentation part 41.7873806 magnetization
Broyden mixing:
rms(total) = 0.60582E+00 rms(broyden)= 0.60573E+00
rms(prec ) = 0.62528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
1.0722 1.0722 2.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -77848.60792150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11038414
PAW double counting = 75909.89061029 -75512.97670997
entropy T*S EENTRO = 0.02494631
eigenvalues EBANDS = -5436.06456712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64248308 eV
energy without entropy = -846.66742939 energy(sigma->0) = -846.65079852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.8565643E-01 (-0.7753731E-01)
number of electron 560.0000456 magnetization
augmentation part 41.7101303 magnetization
Broyden mixing:
rms(total) = 0.14487E+00 rms(broyden)= 0.14468E+00
rms(prec ) = 0.15883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
2.4822 1.1279 1.1279 0.8035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -77968.75212355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19274638
PAW double counting = 82712.72744600 -82316.36724010
entropy T*S EENTRO = 0.03051316
eigenvalues EBANDS = -5320.36894333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55682665 eV
energy without entropy = -846.58733981 energy(sigma->0) = -846.56699770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.4491074E-01 (-0.1477357E-01)
number of electron 560.0000454 magnetization
augmentation part 41.6758586 magnetization
Broyden mixing:
rms(total) = 0.12436E+00 rms(broyden)= 0.12408E+00
rms(prec ) = 0.14189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.4907 1.2315 1.0776 0.7919 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -77999.89048888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25734206
PAW double counting = 83243.45607786 -82847.11980919
entropy T*S EENTRO = 0.10192888
eigenvalues EBANDS = -5290.29774141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51191590 eV
energy without entropy = -846.61384478 energy(sigma->0) = -846.54589220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.1674961E-01 (-0.6632002E-02)
number of electron 560.0000458 magnetization
augmentation part 41.6832190 magnetization
Broyden mixing:
rms(total) = 0.14316E+00 rms(broyden)= 0.14236E+00
rms(prec ) = 0.16660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.5042 1.3992 1.0172 0.8753 0.4892 0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78004.05660116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35711654
PAW double counting = 83068.82827785 -82672.44383917
entropy T*S EENTRO = 0.12464731
eigenvalues EBANDS = -5286.28554244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49516629 eV
energy without entropy = -846.61981360 energy(sigma->0) = -846.53671539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.9179592E-02 (-0.6747830E-02)
number of electron 560.0000455 magnetization
augmentation part 41.6737573 magnetization
Broyden mixing:
rms(total) = 0.97792E-01 rms(broyden)= 0.96967E-01
rms(prec ) = 0.10997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.5515 1.3321 1.0734 0.9369 0.9369 0.3855 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78015.66840647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49813781
PAW double counting = 82967.14416394 -82570.73573061
entropy T*S EENTRO = 0.12942957
eigenvalues EBANDS = -5274.83435573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48598670 eV
energy without entropy = -846.61541627 energy(sigma->0) = -846.52912989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.1009207E-01 (-0.8419126E-02)
number of electron 560.0000455 magnetization
augmentation part 41.6781877 magnetization
Broyden mixing:
rms(total) = 0.58653E-01 rms(broyden)= 0.58342E-01
rms(prec ) = 0.75656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
2.5540 1.4998 1.0740 1.0740 1.0546 0.6723 0.3383 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78024.16067329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60691315
PAW double counting = 82913.55785764 -82517.11611737
entropy T*S EENTRO = 0.13287161
eigenvalues EBANDS = -5266.47752114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47589463 eV
energy without entropy = -846.60876624 energy(sigma->0) = -846.52018516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.5863679E-02 (-0.4602725E-02)
number of electron 560.0000455 magnetization
augmentation part 41.6774233 magnetization
Broyden mixing:
rms(total) = 0.48470E-01 rms(broyden)= 0.48176E-01
rms(prec ) = 0.60196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
2.5695 1.5960 1.1193 1.1193 1.0535 0.6577 0.4344 0.3444 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78033.67502506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68641537
PAW double counting = 82745.28829283 -82348.81000671
entropy T*S EENTRO = 0.13610306
eigenvalues EBANDS = -5257.07658520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47003095 eV
energy without entropy = -846.60613400 energy(sigma->0) = -846.51539863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.3747604E-02 (-0.1778290E-02)
number of electron 560.0000456 magnetization
augmentation part 41.6766551 magnetization
Broyden mixing:
rms(total) = 0.26995E-01 rms(broyden)= 0.26837E-01
rms(prec ) = 0.37126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
2.4821 2.4821 1.0449 1.0449 0.9683 0.9683 0.5069 0.5069 0.3235 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78041.32927128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74945153
PAW double counting = 82664.38599664 -82267.88578855
entropy T*S EENTRO = 0.13827481
eigenvalues EBANDS = -5249.50572128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46628334 eV
energy without entropy = -846.60455815 energy(sigma->0) = -846.51237494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.5204905E-03 (-0.1135788E-02)
number of electron 560.0000455 magnetization
augmentation part 41.6761139 magnetization
Broyden mixing:
rms(total) = 0.44146E-01 rms(broyden)= 0.43972E-01
rms(prec ) = 0.58675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
2.5774 2.3262 1.0926 1.0926 1.0363 1.0363 0.7290 0.3504 0.3504 0.3809
0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78054.57979482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83367184
PAW double counting = 82474.54813617 -82078.00500623
entropy T*S EENTRO = 0.14232487
eigenvalues EBANDS = -5236.38691044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46680383 eV
energy without entropy = -846.60912870 energy(sigma->0) = -846.51424546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.8415807E-03 (-0.2033379E-02)
number of electron 560.0000456 magnetization
augmentation part 41.6768723 magnetization
Broyden mixing:
rms(total) = 0.48279E-01 rms(broyden)= 0.47972E-01
rms(prec ) = 0.57675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
2.5705 2.5705 1.2656 1.2656 1.0632 1.0632 0.8429 0.5400 0.5400 0.3353
0.3353 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78060.20381001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85507509
PAW double counting = 82484.57949482 -82088.02982238
entropy T*S EENTRO = 0.14093163
eigenvalues EBANDS = -5230.78860619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46596225 eV
energy without entropy = -846.60689388 energy(sigma->0) = -846.51293946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.5948144E-04 (-0.7728529E-03)
number of electron 560.0000455 magnetization
augmentation part 41.6765088 magnetization
Broyden mixing:
rms(total) = 0.22514E-01 rms(broyden)= 0.22266E-01
rms(prec ) = 0.29293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
2.6531 2.6531 1.2382 1.2382 1.0936 1.0936 0.7832 0.6220 0.6220 0.3368
0.3368 0.3772 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78071.28446493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89485933
PAW double counting = 82448.26432015 -82051.69923910
entropy T*S EENTRO = 0.14454753
eigenvalues EBANDS = -5219.76681950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46602173 eV
energy without entropy = -846.61056927 energy(sigma->0) = -846.51420424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1136497E-02 (-0.2987242E-03)
number of electron 560.0000455 magnetization
augmentation part 41.6759667 magnetization
Broyden mixing:
rms(total) = 0.10498E-01 rms(broyden)= 0.10410E-01
rms(prec ) = 0.14325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
2.9726 2.5964 1.2296 1.2296 1.1782 1.1782 0.8024 0.8024 0.6963 0.5989
0.5989 0.3366 0.3366 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78076.10847047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91542647
PAW double counting = 82436.00496294 -82039.43523394
entropy T*S EENTRO = 0.14539405
eigenvalues EBANDS = -5214.97001207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46715823 eV
energy without entropy = -846.61255228 energy(sigma->0) = -846.51562291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2913047E-02 (-0.1757591E-03)
number of electron 560.0000455 magnetization
augmentation part 41.6759713 magnetization
Broyden mixing:
rms(total) = 0.79780E-02 rms(broyden)= 0.79219E-02
rms(prec ) = 0.10649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
3.6822 2.6108 2.0198 1.1507 1.1507 1.0357 0.9746 0.9746 0.6937 0.6937
0.5576 0.5576 0.3366 0.3366 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78083.37953122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94013600
PAW double counting = 82449.07322139 -82052.49932260
entropy T*S EENTRO = 0.14634596
eigenvalues EBANDS = -5207.73169559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47007128 eV
energy without entropy = -846.61641724 energy(sigma->0) = -846.51885326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3321596E-02 (-0.5941998E-04)
number of electron 560.0000455 magnetization
augmentation part 41.6751442 magnetization
Broyden mixing:
rms(total) = 0.79980E-02 rms(broyden)= 0.79877E-02
rms(prec ) = 0.95767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
4.1339 2.6069 2.1815 1.2051 1.2051 1.0574 1.0306 1.0306 0.8009 0.8009
0.6325 0.6325 0.5438 0.3366 0.3366 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78089.82643347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95812254
PAW double counting = 82480.35168713 -82083.78038006
entropy T*S EENTRO = 0.14702750
eigenvalues EBANDS = -5201.30419129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47339287 eV
energy without entropy = -846.62042038 energy(sigma->0) = -846.52240204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1678207E-02 (-0.3080615E-04)
number of electron 560.0000455 magnetization
augmentation part 41.6751115 magnetization
Broyden mixing:
rms(total) = 0.57003E-02 rms(broyden)= 0.56964E-02
rms(prec ) = 0.69619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
4.5736 2.6337 2.3910 1.2645 1.2645 1.0350 1.0350 1.0171 0.8929 0.8929
0.6479 0.6479 0.5368 0.5368 0.3366 0.3366 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78092.58409486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96303548
PAW double counting = 82491.78021681 -82095.21110392
entropy T*S EENTRO = 0.14729478
eigenvalues EBANDS = -5198.55119415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47507108 eV
energy without entropy = -846.62236586 energy(sigma->0) = -846.52416934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1104984E-02 (-0.9236846E-05)
number of electron 560.0000455 magnetization
augmentation part 41.6750105 magnetization
Broyden mixing:
rms(total) = 0.40536E-02 rms(broyden)= 0.40496E-02
rms(prec ) = 0.49371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
5.3435 2.6988 2.4136 1.4686 1.1909 1.1909 1.0846 1.0846 0.9497 0.9497
0.7021 0.7021 0.3366 0.3366 0.5761 0.5761 0.5216 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78094.11986308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96313593
PAW double counting = 82503.78296030 -82107.21691917
entropy T*S EENTRO = 0.14717005
eigenvalues EBANDS = -5197.01343488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47617606 eV
energy without entropy = -846.62334612 energy(sigma->0) = -846.52523275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.8056275E-03 (-0.1036354E-04)
number of electron 560.0000455 magnetization
augmentation part 41.6749309 magnetization
Broyden mixing:
rms(total) = 0.33850E-02 rms(broyden)= 0.33762E-02
rms(prec ) = 0.43701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
6.0031 2.6811 2.5747 1.4894 1.2161 1.2161 1.0932 1.0932 1.1001 0.9241
0.7434 0.7434 0.3366 0.3366 0.6501 0.6501 0.3242 0.5384 0.5384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78095.25583623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96351756
PAW double counting = 82506.80664514 -82110.24213529
entropy T*S EENTRO = 0.14704666
eigenvalues EBANDS = -5195.87699431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47698169 eV
energy without entropy = -846.62402835 energy(sigma->0) = -846.52599724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.3595133E-03 (-0.3482465E-05)
number of electron 560.0000455 magnetization
augmentation part 41.6749417 magnetization
Broyden mixing:
rms(total) = 0.15274E-02 rms(broyden)= 0.15118E-02
rms(prec ) = 0.17858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
6.6867 2.9215 2.5754 1.9503 1.4850 1.2101 1.2101 1.0798 1.0798 0.7441
0.7441 0.8180 0.8180 0.3366 0.3366 0.7379 0.3242 0.6062 0.6062 0.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78095.79092053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96344586
PAW double counting = 82507.81273822 -82111.24832548
entropy T*S EENTRO = 0.14689847
eigenvalues EBANDS = -5195.34195253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47734120 eV
energy without entropy = -846.62423968 energy(sigma->0) = -846.52630736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.3182655E-03 (-0.2549075E-05)
number of electron 560.0000455 magnetization
augmentation part 41.6750744 magnetization
Broyden mixing:
rms(total) = 0.10033E-02 rms(broyden)= 0.99274E-03
rms(prec ) = 0.11641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
7.1253 2.6798 2.6170 2.6170 1.2013 1.2013 1.2020 1.1162 1.1162 1.0975
0.7709 0.7709 0.8240 0.7573 0.7573 0.3366 0.3366 0.3242 0.5833 0.5833
0.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78096.15248769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96214552
PAW double counting = 82506.78680581 -82110.22218096
entropy T*S EENTRO = 0.14680204
eigenvalues EBANDS = -5194.97951896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47765947 eV
energy without entropy = -846.62446151 energy(sigma->0) = -846.52659348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8028382E-04 (-0.1084077E-05)
number of electron 560.0000455 magnetization
augmentation part 41.6750662 magnetization
Broyden mixing:
rms(total) = 0.79358E-03 rms(broyden)= 0.79184E-03
rms(prec ) = 0.87443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
7.0637 2.7223 2.4908 2.4908 1.4327 1.2170 1.2170 1.1453 1.1453 1.0554
1.0554 0.7818 0.7818 0.7144 0.7144 0.3366 0.3366 0.3242 0.5894 0.5894
0.5238 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78096.27408337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96268635
PAW double counting = 82504.55079369 -82107.98580908
entropy T*S EENTRO = 0.14680633
eigenvalues EBANDS = -5194.85890845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47773975 eV
energy without entropy = -846.62454609 energy(sigma->0) = -846.52667520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2180048E-04 (-0.3332883E-06)
number of electron 560.0000455 magnetization
augmentation part 41.6750683 magnetization
Broyden mixing:
rms(total) = 0.84932E-03 rms(broyden)= 0.84834E-03
rms(prec ) = 0.99209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
7.4157 3.1132 2.6031 2.6031 1.8289 1.2469 1.2469 0.9943 0.9943 1.0795
1.0795 1.0989 0.7668 0.7668 0.7623 0.7623 0.3366 0.3366 0.7494 0.3242
0.5967 0.5967 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78096.26749462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96269770
PAW double counting = 82504.39892915 -82107.83389971
entropy T*S EENTRO = 0.14678348
eigenvalues EBANDS = -5194.86555234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47776155 eV
energy without entropy = -846.62454503 energy(sigma->0) = -846.52668938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.5413849E-04 (-0.3282519E-06)
number of electron 560.0000455 magnetization
augmentation part 41.6750395 magnetization
Broyden mixing:
rms(total) = 0.47305E-03 rms(broyden)= 0.47210E-03
rms(prec ) = 0.56766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
7.7550 3.4506 2.3856 2.3856 2.3438 1.3159 1.3159 1.1649 1.1649 1.1811
0.9672 0.9518 0.9518 0.7654 0.7654 0.7295 0.7295 0.3366 0.3366 0.7391
0.3242 0.5983 0.5983 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78096.32648692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96292575
PAW double counting = 82504.50168936 -82107.93666392
entropy T*S EENTRO = 0.14677769
eigenvalues EBANDS = -5194.80683242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47781569 eV
energy without entropy = -846.62459338 energy(sigma->0) = -846.52674159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1480423E-04 (-0.1752293E-06)
number of electron 560.0000455 magnetization
augmentation part 41.6750179 magnetization
Broyden mixing:
rms(total) = 0.18171E-03 rms(broyden)= 0.17933E-03
rms(prec ) = 0.21997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
7.8854 3.7247 2.6234 2.6234 1.7954 1.7954 1.2355 1.2355 1.3322 1.1629
0.9724 0.9724 0.9826 0.7655 0.7655 0.7331 0.7331 0.3366 0.3366 0.3242
0.7463 0.7463 0.5999 0.5999 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78096.33161628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96291860
PAW double counting = 82504.43776695 -82107.87274455
entropy T*S EENTRO = 0.14675601
eigenvalues EBANDS = -5194.80168601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47783050 eV
energy without entropy = -846.62458651 energy(sigma->0) = -846.52674917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6535687E-05 (-0.8736699E-07)
number of electron 560.0000455 magnetization
augmentation part 41.6750179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.26360379
-Hartree energ DENC = -78096.31739143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96285728
PAW double counting = 82504.13711745 -82107.57203796
entropy T*S EENTRO = 0.14673345
eigenvalues EBANDS = -5194.81589060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47783703 eV
energy without entropy = -846.62457048 energy(sigma->0) = -846.52674818
--------------------------------------------------------------------------------------------------------
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 -90.1062 2 -90.1211 3 -90.1174 4 -89.9169 5 -89.9669
6 -90.1085 7 -90.2623 8 -90.0456 9 -90.0719 10 -89.6246
11 -89.9166 12 -90.2313 13 -90.1064 14 -90.0585 15 -90.2387
16 -90.0783 17 -90.9827 18 -89.9205 19 -90.2094 20 -90.0734
21 -90.2655 22 -90.0289 23 -89.9987 24 -90.5287 25 -89.9216
26 -90.3652 27 -90.0846 28 -91.1082 29 -90.6056 30 -90.4625
31 -90.1618 32 -75.4698 33 -76.1073 34 -75.9930 35 -76.0118
36 -76.4634 37 -75.9532 38 -75.9859 39 -75.6238 40 -75.9864
41 -76.1480 42 -76.0072 43 -75.7301 44 -75.9833 45 -76.2307
46 -75.9548 47 -76.5149 48 -75.4518 49 -75.9354 50 -75.9468
51 -75.8775 52 -76.4505 53 -76.0596 54 -76.0049 55 -76.1228
56 -75.9935 57 -76.1464 58 -76.0033 59 -76.1653 60 -75.9423
61 -75.9056 62 -76.3267 63 -75.4581 64 -76.2894 65 -75.9507
66 -76.7162 67 -76.4952 68 -76.2230 69 -75.9460 70 -76.3972
71 -76.0040 72 -76.2014 73 -75.9979 74 -76.3571 75 -76.0278
76 -76.5153 77 -76.0784 78 -76.1803 79 -75.4555 80 -75.9015
81 -75.9290 82 -76.3659 83 -76.5005 84 -76.0133 85 -75.9789
86 -76.7438 87 -76.0134 88 -76.3421 89 -76.0099 90 -76.2733
91 -75.9555 92 -75.9575 93 -75.9744 94 -75.8272 95 -76.2334
96 -76.2732 97 -76.1456 98 -76.1445 99 -75.7208 100 -75.7451
101 -75.9955 102 -38.9493 103 -40.6933 104 -38.9624 105 -40.6730
106 -38.9311 107 -40.7188 108 -38.9490 109 -40.7260 110 -40.2422
111 -40.2099 112 -40.4300 113 -40.0126 114 -39.8495 115 -40.0922
116 -40.3268 117 -40.0330
E-fermi : -2.3017 XC(G=0): -6.1301 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2114 2.00000
2 -21.6940 2.00000
3 -21.6321 2.00000
4 -21.5284 2.00000
5 -21.4965 2.00000
6 -21.3893 2.00000
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236 -3.4333 2.00000
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239 -3.3921 2.00000
240 -3.3691 2.00000
241 -3.3610 2.00000
242 -3.3260 2.00000
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244 -3.2826 2.00000
245 -3.2483 2.00000
246 -3.2007 2.00000
247 -3.1814 2.00000
248 -3.1698 2.00000
249 -3.1616 2.00000
250 -3.1491 2.00000
251 -3.1254 2.00000
252 -3.1092 2.00000
253 -3.0796 2.00000
254 -3.0607 2.00000
255 -3.0344 2.00000
256 -3.0092 2.00001
257 -2.9949 2.00001
258 -2.9616 2.00003
259 -2.9598 2.00003
260 -2.9472 2.00005
261 -2.9401 2.00006
262 -2.9000 2.00020
263 -2.8843 2.00030
264 -2.8593 2.00058
265 -2.8561 2.00063
266 -2.7884 2.00310
267 -2.7526 2.00646
268 -2.7326 2.00941
269 -2.6975 2.01712
270 -2.6670 2.02689
271 -2.6618 2.02884
272 -2.5974 2.05722
273 -2.5468 2.07092
274 -2.5367 2.07009
275 -2.5018 2.05033
276 -2.4761 2.01243
277 -2.4550 1.96169
278 -2.4404 1.91508
279 -2.4037 1.75067
280 -2.3923 1.68640
281 2.6858 -0.00000
282 3.1172 0.00000
283 3.6623 0.00000
284 4.0613 0.00000
285 4.3758 0.00000
286 4.3976 0.00000
287 4.5102 0.00000
288 4.5908 0.00000
289 4.6704 0.00000
290 4.8365 0.00000
291 4.9609 0.00000
292 5.0788 0.00000
293 5.1120 0.00000
294 5.2896 0.00000
295 5.2994 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 57512.70076 57536.74200-68960.36789 11.45152 293.96151 -174.60593
Hartree 67628.31522 67294.82791-56826.77771 30.18294 288.77871 -62.79709
E(xc) -2611.29942 -2609.39792 -2610.99200 0.82864 -0.12815 -0.42073
Local ************************117898.36628 -17.24091 -585.79125 195.70007
n-local -802.96883 -795.11102 -778.24010 -8.93564 -0.89282 -3.31204
augment 337.18056 331.07850 328.66020 -0.40881 0.34252 2.95154
Kinetic 10562.61420 10464.66265 10425.17357 -8.27345 4.03948 44.71688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1670217 -25.2722241 -40.5804535 7.6042966 0.3099975 2.2326977
in kB -10.9239205 -18.2021081 -29.2277323 5.4769310 0.2232731 1.6080819
external PRESSURE = -19.4512536 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.919E+02 -.813E+02 0.511E+02 -.924E-13 0.185E-12 -.966E-12 0.920E+02 0.813E+02 -.509E+02 0.270E-03 -.367E-02 -.705E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.041501 0.040014 0.019375
3.58959 1.21708 7.20073 -0.067858 -0.050994 0.020602
2.95997 0.87442 14.27921 -0.130552 0.072832 0.029982
0.92656 3.88259 3.51145 -0.027624 -0.002366 0.082877
0.85831 3.73111 10.84176 -0.174046 0.313329 -0.622999
3.37277 3.62283 5.36114 0.017030 0.009839 0.066824
3.33075 3.41858 12.58315 -0.076904 -0.056656 0.084845
1.20356 6.15965 8.95365 -0.049397 -0.137146 0.100302
3.64701 6.09212 7.18926 0.022757 0.013048 0.110065
3.08523 5.82176 14.39058 -0.124610 -0.055400 -0.108807
1.05408 8.74028 3.43899 0.013209 0.000874 0.092303
0.80825 8.54511 10.86511 0.232062 -0.082044 -0.076355
3.45220 8.50379 5.35799 -0.003059 -0.043333 0.086195
3.31802 8.20136 12.61836 -0.180086 0.027702 0.129677
6.03615 1.69686 9.06506 0.070021 -0.088849 -0.236178
8.42030 0.97298 7.22532 0.077471 -0.000325 -0.010002
7.90426 1.20307 14.46289 -0.029462 -0.003058 -0.030250
5.76205 3.60490 3.48479 0.012962 0.021668 0.078489
5.79472 4.14746 10.80471 -0.180957 0.879770 -0.302537
8.20043 3.39586 5.38124 0.034646 0.001166 0.096945
8.11435 3.44964 12.56112 -0.030200 -0.056506 -0.022035
6.10805 6.62384 9.02796 -0.044618 -0.075660 0.095329
8.48264 5.90085 7.15209 0.000624 0.030798 0.084274
7.91501 6.41084 15.31272 0.051327 -0.023581 -0.013013
5.83325 8.48218 3.46283 0.001212 0.015046 0.085466
5.69748 9.02149 10.85720 0.375823 -0.651809 0.492671
8.29882 8.29484 5.30974 0.011286 -0.015717 0.125317
8.13638 8.34369 12.77695 -0.018838 -0.090234 0.047028
9.38960 3.78442 15.24250 0.042851 0.059633 0.058829
5.27256 2.17153 15.29116 -0.019139 0.103262 0.190238
5.92872 4.82516 16.88749 -0.034971 0.066119 0.001188
0.64439 0.17696 2.42622 -0.010730 -0.009326 -0.032601
0.74100 0.30869 10.27768 -0.116538 0.009794 -0.077726
2.88448 2.37469 6.29324 -0.004086 0.039418 -0.018317
2.96964 1.84691 12.95876 -0.005325 0.000501 -0.074251
1.45151 2.64674 2.52576 0.006253 0.007365 -0.041777
1.46876 2.72366 9.72716 -0.025126 -0.087656 -0.033625
4.02164 4.79926 6.28100 0.010615 -0.108510 -0.058102
3.45071 4.30797 13.94506 -0.042898 0.007987 -0.036289
4.47974 3.03892 4.31776 0.054285 -0.022165 -0.048875
4.31661 3.68215 11.26569 -0.469043 -0.643454 1.255082
2.11706 4.27240 4.55941 -0.069834 0.018101 -0.052519
1.87642 3.96130 12.05025 0.019773 -0.012671 -0.002051
2.55190 0.71329 8.35220 0.041033 -0.000371 -0.025219
1.46770 0.72216 14.92680 -0.009535 -0.033592 -0.049367
0.08341 1.43866 7.87971 -0.021015 0.025191 -0.034604
8.73203 2.25724 15.42060 0.021442 0.013158 0.007514
0.44175 5.09899 2.57529 0.004843 -0.002762 -0.019026
0.63773 5.16482 10.10864 -0.232324 0.110452 -0.332056
2.95125 7.26048 6.28911 -0.022522 0.083058 -0.066981
3.64314 6.71387 13.14126 -0.069350 0.041218 -0.135003
1.56248 7.45987 2.50371 0.002286 -0.012757 -0.034065
1.35048 7.61258 9.66019 -0.033553 0.089465 0.048606
4.05657 9.69745 6.29069 0.018010 -0.060900 -0.040270
3.63673 9.21007 13.85948 0.028169 -0.160134 -0.103397
4.59099 7.91576 4.35308 0.060072 0.007793 -0.041941
4.23281 8.50859 11.33557 0.431444 0.256970 -0.555690
2.22236 9.13945 4.50719 -0.067138 0.020455 -0.054256
1.76440 8.44664 12.17870 0.124390 0.038917 0.061638
2.64685 5.65476 8.40204 0.027557 0.020965 -0.054380
0.22681 6.28753 7.66557 0.004875 0.043368 -0.052031
9.01614 5.27331 15.89467 0.036608 0.118124 -0.042698
5.38392 9.65427 2.45359 0.028108 -0.019565 -0.028339
5.55520 0.81078 10.34841 0.076195 -0.052453 0.253597
7.91224 1.92803 6.01403 -0.025019 0.061791 -0.025962
7.61307 1.95698 13.03001 -0.000041 0.031145 0.023289
6.28554 2.33641 2.54176 -0.007200 -0.006006 -0.033484
6.36658 3.19261 9.61539 0.057024 -0.045650 0.204355
8.51294 4.36385 6.64820 -0.008721 -0.108667 -0.088590
8.93139 4.18800 13.73021 0.002700 0.027552 0.026154
9.44878 3.23774 4.36018 0.093600 -0.017569 -0.077541
9.16950 3.21020 11.41731 1.137823 -0.304751 -1.792992
6.92645 3.97821 4.56292 -0.072437 0.021085 -0.051009
6.82721 4.26077 12.05784 0.012135 0.008009 0.004881
7.34095 0.97883 8.43504 -0.108238 0.032915 0.074272
6.49391 1.02149 15.29598 -0.055786 -0.015272 0.003646
4.89956 1.84076 7.92183 0.042501 0.016295 0.059093
3.83321 1.45269 15.53960 0.054323 0.089784 -0.007696
5.34721 4.79373 2.48188 0.013533 0.008346 -0.046711
5.67529 5.67096 10.26805 -0.190810 0.024653 -0.310715
7.99725 6.80777 5.89551 -0.020599 0.074349 -0.067624
8.03060 6.99998 13.75311 -0.028394 0.059723 0.042913
6.32564 7.19929 2.52386 0.008987 0.001543 -0.030673
6.26555 8.12359 9.63228 -0.021622 0.120626 -0.050352
8.61515 9.23336 6.60173 0.004387 -0.072499 -0.059722
8.59856 9.53611 13.92340 -0.048334 0.041129 0.021005
9.54610 8.16156 4.28925 0.094438 -0.005701 -0.073814
9.07397 8.10290 11.39116 -0.963330 0.246015 1.989221
7.02883 8.89158 4.49465 -0.086788 0.052491 -0.076430
6.70052 8.84916 12.16906 0.041999 0.004037 0.038074
7.51065 6.08997 8.43386 -0.010707 -0.013412 -0.020407
6.48656 5.65916 15.57377 0.093706 0.060260 -0.065333
5.01577 6.66898 7.83504 -0.029356 0.016916 -0.076005
3.91496 5.99566 15.76894 0.023412 0.087892 0.117303
5.38590 3.37432 16.36746 0.033069 -0.326788 -0.127808
5.28424 2.69580 13.72437 -0.044208 0.026416 0.060011
8.11655 7.63212 16.39309 0.074365 0.007942 -0.002990
1.17310 3.57253 15.75068 -0.003483 0.024835 -0.017317
1.54312 6.32544 14.60141 -0.048328 0.004863 -0.073803
7.17221 4.40595 17.89938 0.158987 -0.111830 0.044602
4.91214 5.64514 17.91842 -0.042701 -0.057475 -0.251306
0.95210 1.12076 2.52247 -0.001358 -0.004122 0.004856
1.89314 2.93082 1.70904 0.006438 -0.012201 0.018411
0.88183 5.99330 2.57623 -0.001043 -0.008078 0.010322
1.99364 7.70856 1.66965 0.000722 -0.009850 0.033888
5.71907 0.84666 2.54068 0.000753 -0.013596 -0.012903
6.66177 2.60193 1.68657 0.001141 -0.006365 0.023284
5.72170 5.71592 2.54705 0.005158 -0.006861 0.007566
6.71525 7.45201 1.67072 0.007194 -0.012740 0.030175
5.97066 2.24622 13.18119 0.007181 0.017254 -0.000833
0.79250 0.16259 14.49270 0.014630 0.025019 0.023062
7.50144 8.37853 16.29855 0.014780 0.064104 0.053429
1.43048 2.62667 15.77734 0.001883 0.029325 -0.001030
1.06145 6.01535 15.39169 -0.010626 0.003008 -0.015372
7.88885 5.05373 17.98077 0.152435 0.008417 0.003003
5.22693 5.58064 18.82859 0.151493 -0.066424 0.336982
3.60520 6.50071 16.53535 -0.008067 -0.019295 -0.032999
-----------------------------------------------------------------------------------
total drift: 0.056003 -0.013286 0.084865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4778370328 eV
energy without entropy= -846.6245704793 energy(sigma->0) = -846.52674818
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.505 2.124
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.997 0.512 2.140
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.527 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 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 0.617 0.931 0.456 2.005
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.424 1.905
29 0.623 0.955 0.474 2.052
30 0.623 0.965 0.486 2.073
31 0.618 0.942 0.466 2.026
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
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 2.999 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.237 2.962 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.951 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 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 2.952 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.223
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 2.960 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.972 0.006 4.218
93 1.230 3.008 0.005 4.243
94 1.240 2.988 0.010 4.238
95 1.228 2.999 0.004 4.231
96 1.247 2.977 0.011 4.234
97 1.244 2.953 0.011 4.208
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.010 4.215
100 1.245 2.954 0.011 4.210
101 1.248 2.949 0.011 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.163
117 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 108.14 239.31 16.11 363.56
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1063.486
User time (sec): 842.612
System time (sec): 220.874
Elapsed time (sec): 1063.946
Maximum memory used (kb): 950384.
Average memory used (kb): N/A
Minor page faults: 319519
Major page faults: 0
Voluntary context switches: 25698