./iterations/neb0_image08_iter65_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 20:16:24
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 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.597 0.614- 39 1.62 94 1.63 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 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- 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 0.810 0.124 0.618- 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 1.58 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 0.659 0.654- 92 1.64 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 1.69 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.609 0.495 0.721- 95 1.63 92 1.65 100 1.66 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.352 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 0.192 0.406 0.514- 5 1.59 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 0.897 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 0.371 0.688 0.560- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.869 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 0.927 0.543 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 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 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 0.392 0.151 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 0.823 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 0.880 0.979 0.595- 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 0.520- 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 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.97 10 1.63
95 0.555 0.345 0.699- 30 1.61 31 1.63
96 0.541 0.278 0.586- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.63
100 0.738 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.577 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 0.232 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.771 0.861 0.697- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.812 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.98
117 0.370 0.665 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
0.303012690 0.089652740 0.609343860
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341155870 0.349454280 0.536973810
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314785610 0.597128270 0.613533820
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339740790 0.842362600 0.538518670
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810271860 0.124024840 0.617621850
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832744170 0.354027270 0.536232900
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813387950 0.659244730 0.653936000
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834757230 0.856161950 0.545537800
0.963459630 0.389324780 0.650836780
0.540516080 0.223073620 0.652998380
0.609359610 0.495144840 0.720809970
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303967360 0.188137390 0.552549650
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352335680 0.441760220 0.594776760
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192495580 0.406165370 0.514217490
0.261885800 0.073200270 0.356510000
0.150126330 0.073840610 0.637052780
0.008559350 0.147641230 0.336342060
0.896569780 0.232131670 0.658257480
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.370673300 0.688123240 0.559601210
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373121470 0.945136130 0.591662080
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180609120 0.868808810 0.519919700
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927284090 0.543273650 0.678283010
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780522960 0.201378400 0.556468660
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916332030 0.430142520 0.586186400
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700846440 0.437501890 0.514643230
0.753356380 0.100451130 0.360046030
0.665510200 0.105035260 0.653124010
0.502812360 0.188906410 0.338139770
0.391937280 0.150856730 0.663092960
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823213010 0.719327200 0.587493040
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880472290 0.978974880 0.594667560
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687815340 0.908213630 0.519502710
0.770772090 0.624976230 0.359995680
0.667025500 0.581416160 0.664917090
0.514737690 0.684396840 0.334435130
0.401751190 0.615468360 0.672413940
0.555408880 0.344930930 0.699293560
0.541269660 0.277601270 0.586223140
0.835306990 0.784939190 0.699798790
0.120554570 0.368046450 0.672242260
0.156812900 0.649033740 0.622612700
0.738396330 0.452252320 0.763547080
0.503946610 0.576942170 0.765302690
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
0.611698900 0.231607940 0.563000360
0.080534940 0.016582750 0.618660070
0.771296300 0.861148040 0.696591520
0.146855360 0.270978320 0.673511640
0.108646370 0.617683420 0.656752900
0.812007570 0.518730780 0.767174370
0.538149680 0.571686130 0.804352030
0.369669250 0.665168360 0.705601600
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
0.30301269 0.08965274 0.60934386
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34115587 0.34945428 0.53697381
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31478561 0.59712827 0.61353382
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33974079 0.84236260 0.53851867
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81027186 0.12402484 0.61762185
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83274417 0.35402727 0.53623290
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81338795 0.65924473 0.65393600
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83475723 0.85616195 0.54553780
0.96345963 0.38932478 0.65083678
0.54051608 0.22307362 0.65299838
0.60935961 0.49514484 0.72080997
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30396736 0.18813739 0.55254965
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35233568 0.44176022 0.59477676
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19249558 0.40616537 0.51421749
0.26188580 0.07320027 0.35651000
0.15012633 0.07384061 0.63705278
0.00855935 0.14764123 0.33634206
0.89656978 0.23213167 0.65825748
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37067330 0.68812324 0.55960121
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37312147 0.94513613 0.59166208
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18060912 0.86880881 0.51991970
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92728409 0.54327365 0.67828301
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78052296 0.20137840 0.55646866
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91633203 0.43014252 0.58618640
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70084644 0.43750189 0.51464323
0.75335638 0.10045113 0.36004603
0.66551020 0.10503526 0.65312401
0.50281236 0.18890641 0.33813977
0.39193728 0.15085673 0.66309296
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82321301 0.71932720 0.58749304
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88047229 0.97897488 0.59466756
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68781534 0.90821363 0.51950271
0.77077209 0.62497623 0.35999568
0.66702550 0.58141616 0.66491709
0.51473769 0.68439684 0.33443513
0.40175119 0.61546836 0.67241394
0.55540888 0.34493093 0.69929356
0.54126966 0.27760127 0.58622314
0.83530699 0.78493919 0.69979879
0.12055457 0.36804645 0.67224226
0.15681290 0.64903374 0.62261270
0.73839633 0.45225232 0.76354708
0.50394661 0.57694217 0.76530269
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
0.61169890 0.23160794 0.56300036
0.08053494 0.01658275 0.61866007
0.77129630 0.86114804 0.69659152
0.14685536 0.27097832 0.67351164
0.10864637 0.61768342 0.65675290
0.81200757 0.51873078 0.76717437
0.53814968 0.57168613 0.80435203
0.36966925 0.66516836 0.70560160
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95265262 0.87360499 14.27551296
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32433197 3.40519433 12.58005059
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06737172 5.81860894 14.37367400
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31054297 8.20825073 12.61624307
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89554829 1.20853773 14.46944706
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11452567 3.44975501 12.56269279
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92591247 6.42389161 15.32020335
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13414157 8.34271601 12.78068501
9.38825894 3.79370524 15.24759581
5.26696165 2.17370074 15.29823709
5.93779503 4.82484977 16.88690532
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96195523 1.83327093 12.94495638
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43327161 4.30465295 13.93423960
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87573853 3.95780534 12.04692281
2.55189904 0.71328685 8.35220220
1.46287900 0.71952653 14.92466867
0.08340505 1.43866339 7.87971415
8.73646284 2.26196527 15.42144560
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.61195925 6.70529305 13.11015808
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63581500 9.20970889 13.86126988
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.75991306 8.46595106 12.18051236
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03575290 5.29383229 15.89059731
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60566549 1.96229557 13.03676970
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92903253 4.19144636 13.73298740
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82927198 4.26315842 12.05689691
7.34094564 0.97882796 8.43504318
6.48494435 1.02349718 15.30118031
4.89956454 1.84076451 7.92183033
3.81916228 1.46999625 15.53472968
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02165100 7.00935442 13.76359894
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57960374 9.53944450 13.93168130
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70229277 8.84992424 12.17074325
7.51064989 6.08996838 8.43386359
6.49970992 5.66550512 15.57746481
5.01576877 6.66898182 7.83503921
3.91479216 5.99732065 15.75309861
5.41208186 3.36111736 16.38282575
5.27430477 2.70503561 13.73384813
8.13949861 7.64869865 16.39466212
1.17472231 3.58636238 15.74907655
1.52803508 6.32439245 14.58637110
7.19517013 4.40689133 17.88813666
4.91061703 5.62190913 17.92926652
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
5.96058983 2.25686188 13.18979227
0.78475823 0.16158762 14.49377015
7.51575796 8.39130207 16.31952322
1.43100562 2.64049946 15.77881518
1.05868500 6.01890490 15.38619678
7.91246160 5.05467871 17.97311564
5.24390269 5.57069259 18.84410197
3.60217547 6.48161335 16.53060849
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4236884E+04 (-0.2386336E+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 = 46093.44081808
-Hartree energ DENC = -76199.26129600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97445595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00836139
eigenvalues EBANDS = -1930.32107273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.88446032 eV
energy without entropy = 4236.89282171 energy(sigma->0) = 4236.88724745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665188E+04 (-0.4566015E+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 = 46093.44081808
-Hartree energ DENC = -76199.26129600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97445595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01142549
eigenvalues EBANDS = -6595.52930117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.30398124 eV
energy without entropy = -428.31540673 energy(sigma->0) = -428.30778974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146157E+03 (-0.5124388E+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 = 46093.44081808
-Hartree energ DENC = -76199.26129600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97445595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17944628
eigenvalues EBANDS = -7110.31303933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.91969862 eV
energy without entropy = -943.09914489 energy(sigma->0) = -942.97951404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225346E+02 (-0.1220803E+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 = 46093.44081808
-Hartree energ DENC = -76199.26129600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97445595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18432747
eigenvalues EBANDS = -7122.57138434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17316243 eV
energy without entropy = -955.35748990 energy(sigma->0) = -955.23460492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4028475E+00 (-0.4023074E+00)
number of electron 560.0000467 magnetization
augmentation part 51.8873972 magnetization
Broyden mixing:
rms(total) = 0.81261E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84388E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -76199.26129600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97445595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18384721
eigenvalues EBANDS = -7122.97375160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57600996 eV
energy without entropy = -955.75985716 energy(sigma->0) = -955.63729236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079698E+03 (-0.4713752E+02)
number of electron 560.0000392 magnetization
augmentation part 42.2493858 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -77526.85864854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82309660
PAW double counting = 45898.33013179 -45501.70204753
entropy T*S EENTRO = 0.06701266
eigenvalues EBANDS = -5747.42375110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.60621704 eV
energy without entropy = -847.67322970 energy(sigma->0) = -847.62855459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6245219E+00 (-0.1484177E+01)
number of electron 560.0000392 magnetization
augmentation part 41.5647826 magnetization
Broyden mixing:
rms(total) = 0.14816E+01 rms(broyden)= 0.14813E+01
rms(prec ) = 0.15113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2745 1.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -77744.30745758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97456744
PAW double counting = 65490.01762625 -65093.07051768
entropy T*S EENTRO = 0.09981115
eigenvalues EBANDS = -5540.85371382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98169515 eV
energy without entropy = -847.08150631 energy(sigma->0) = -847.01496554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3075694E+00 (-0.1948808E+00)
number of electron 560.0000396 magnetization
augmentation part 41.7841569 magnetization
Broyden mixing:
rms(total) = 0.60570E+00 rms(broyden)= 0.60561E+00
rms(prec ) = 0.62546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
1.0725 1.0725 2.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -77857.29894908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04603832
PAW double counting = 75940.73263923 -75543.80972368
entropy T*S EENTRO = 0.02837523
eigenvalues EBANDS = -5431.53049482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67412573 eV
energy without entropy = -846.70250096 energy(sigma->0) = -846.68358414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.7901536E-01 (-0.8290859E-01)
number of electron 560.0000393 magnetization
augmentation part 41.7079910 magnetization
Broyden mixing:
rms(total) = 0.15171E+00 rms(broyden)= 0.15149E+00
rms(prec ) = 0.16600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
2.4857 1.1267 1.1267 0.7809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -77976.51148965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.05236459
PAW double counting = 82608.29173220 -82211.91596508
entropy T*S EENTRO = 0.03004831
eigenvalues EBANDS = -5316.69978982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59511037 eV
energy without entropy = -846.62515868 energy(sigma->0) = -846.60512647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.4905104E-01 (-0.1560408E-01)
number of electron 560.0000391 magnetization
augmentation part 41.6727901 magnetization
Broyden mixing:
rms(total) = 0.14469E+00 rms(broyden)= 0.14431E+00
rms(prec ) = 0.16519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.4880 1.1359 1.1359 0.6082 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78008.47820979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17292915
PAW double counting = 83244.63028044 -82848.28624757
entropy T*S EENTRO = 0.11120456
eigenvalues EBANDS = -5285.85400520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54605933 eV
energy without entropy = -846.65726389 energy(sigma->0) = -846.58312752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.2974059E-01 (-0.4659519E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6766464 magnetization
Broyden mixing:
rms(total) = 0.97378E-01 rms(broyden)= 0.97162E-01
rms(prec ) = 0.11464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
2.5095 1.3119 1.0621 0.7544 0.5330 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78009.57021541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21739370
PAW double counting = 83152.46868113 -82756.10046908
entropy T*S EENTRO = 0.12884840
eigenvalues EBANDS = -5284.81854656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51631874 eV
energy without entropy = -846.64516714 energy(sigma->0) = -846.55926821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) :-0.9305872E-03 (-0.1496396E-01)
number of electron 560.0000392 magnetization
augmentation part 41.6753204 magnetization
Broyden mixing:
rms(total) = 0.10245E+00 rms(broyden)= 0.10204E+00
rms(prec ) = 0.11814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
2.5540 1.2954 1.0857 0.8425 0.8425 0.4169 0.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78019.64991059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38965867
PAW double counting = 82999.98085122 -82603.57650669
entropy T*S EENTRO = 0.13129432
eigenvalues EBANDS = -5274.95062532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51724933 eV
energy without entropy = -846.64854365 energy(sigma->0) = -846.56101410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.1367402E-01 (-0.1059532E-01)
number of electron 560.0000392 magnetization
augmentation part 41.6739981 magnetization
Broyden mixing:
rms(total) = 0.65853E-01 rms(broyden)= 0.65330E-01
rms(prec ) = 0.82030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
2.5463 1.6022 0.9903 0.9248 0.8170 0.8170 0.3550 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78029.35564842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52890337
PAW double counting = 82943.10270579 -82546.66747219
entropy T*S EENTRO = 0.13731636
eigenvalues EBANDS = -5265.40736929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50357532 eV
energy without entropy = -846.64089167 energy(sigma->0) = -846.54934744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.2708990E-02 (-0.7121302E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6722306 magnetization
Broyden mixing:
rms(total) = 0.59377E-01 rms(broyden)= 0.58971E-01
rms(prec ) = 0.71519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0400
2.5650 1.8193 1.0253 1.0253 1.0135 0.5779 0.5779 0.3781 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78039.78331970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61046799
PAW double counting = 82756.04806246 -82359.57470885
entropy T*S EENTRO = 0.14300628
eigenvalues EBANDS = -5255.10236359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50086633 eV
energy without entropy = -846.64387261 energy(sigma->0) = -846.54853509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6609550E-02 (-0.2716492E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6734399 magnetization
Broyden mixing:
rms(total) = 0.30860E-01 rms(broyden)= 0.30697E-01
rms(prec ) = 0.39657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
2.5530 2.2689 1.0289 1.0289 0.7241 0.7241 0.6285 0.6285 0.3669 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78051.21736195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69017893
PAW double counting = 82595.45162591 -82198.93301688
entropy T*S EENTRO = 0.14412118
eigenvalues EBANDS = -5243.78779304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49425678 eV
energy without entropy = -846.63837795 energy(sigma->0) = -846.54229717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1229281E-03 (-0.1233484E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6736505 magnetization
Broyden mixing:
rms(total) = 0.34061E-01 rms(broyden)= 0.33955E-01
rms(prec ) = 0.43630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
2.5858 2.2970 0.9750 0.9750 1.0454 1.0454 0.8722 0.4342 0.4342 0.3530
0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78060.08225930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73932731
PAW double counting = 82475.45167876 -82078.90196633
entropy T*S EENTRO = 0.14620927
eigenvalues EBANDS = -5235.00511263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49413385 eV
energy without entropy = -846.64034312 energy(sigma->0) = -846.54287027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1742918E-03 (-0.7911925E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6745633 magnetization
Broyden mixing:
rms(total) = 0.39446E-01 rms(broyden)= 0.39334E-01
rms(prec ) = 0.47458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
2.5492 2.4895 1.2468 1.2468 1.0563 1.0563 0.7957 0.5505 0.5505 0.3755
0.3755 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78067.96898670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76928415
PAW double counting = 82457.84198195 -82061.27813905
entropy T*S EENTRO = 0.14576001
eigenvalues EBANDS = -5227.16219758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49430814 eV
energy without entropy = -846.64006815 energy(sigma->0) = -846.54289481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.5461700E-03 (-0.8499525E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6726373 magnetization
Broyden mixing:
rms(total) = 0.17580E-01 rms(broyden)= 0.17227E-01
rms(prec ) = 0.22869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
2.6154 2.6154 1.2196 1.2196 1.0816 1.0816 0.7509 0.7509 0.5136 0.5136
0.3733 0.3733 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78078.84123807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81521165
PAW double counting = 82439.49224297 -82042.91663977
entropy T*S EENTRO = 0.14866842
eigenvalues EBANDS = -5216.35108858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49485431 eV
energy without entropy = -846.64352273 energy(sigma->0) = -846.54441045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1118043E-02 (-0.2998965E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6725814 magnetization
Broyden mixing:
rms(total) = 0.11775E-01 rms(broyden)= 0.11699E-01
rms(prec ) = 0.15936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
2.9843 2.6051 1.1661 1.1661 1.1452 1.1452 0.9586 0.9586 0.5383 0.5383
0.5330 0.3762 0.3762 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78082.65629862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83293701
PAW double counting = 82422.73232771 -82026.15135365
entropy T*S EENTRO = 0.14883278
eigenvalues EBANDS = -5212.56040666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49597235 eV
energy without entropy = -846.64480513 energy(sigma->0) = -846.54558328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2604465E-02 (-0.1431186E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6725122 magnetization
Broyden mixing:
rms(total) = 0.99214E-02 rms(broyden)= 0.99036E-02
rms(prec ) = 0.12854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
3.3906 2.5966 1.5728 1.0814 1.0814 1.0905 1.0905 1.0917 0.5395 0.5395
0.5906 0.5906 0.3752 0.3752 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78089.46513932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85976493
PAW double counting = 82423.05972760 -82026.47300987
entropy T*S EENTRO = 0.14926779
eigenvalues EBANDS = -5205.78717704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49857682 eV
energy without entropy = -846.64784461 energy(sigma->0) = -846.54833275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2634281E-02 (-0.5419688E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6717918 magnetization
Broyden mixing:
rms(total) = 0.69249E-02 rms(broyden)= 0.69130E-02
rms(prec ) = 0.86057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
4.1609 2.5914 1.9279 1.1302 1.1302 1.0941 0.9270 0.9270 0.8797 0.8797
0.5410 0.5410 0.3754 0.3754 0.4950 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78094.71102794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87603264
PAW double counting = 82443.83958626 -82047.25379262
entropy T*S EENTRO = 0.14970908
eigenvalues EBANDS = -5200.55970761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50121110 eV
energy without entropy = -846.65092018 energy(sigma->0) = -846.55111413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2351978E-02 (-0.3787605E-04)
number of electron 560.0000393 magnetization
augmentation part 41.6720245 magnetization
Broyden mixing:
rms(total) = 0.64467E-02 rms(broyden)= 0.64258E-02
rms(prec ) = 0.83221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
5.0043 2.6252 2.3049 1.0772 1.0772 1.0930 1.0930 1.0275 0.9407 0.9407
0.7513 0.5320 0.5320 0.3753 0.3753 0.5149 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78098.48938651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88316809
PAW double counting = 82460.76755871 -82064.18331977
entropy T*S EENTRO = 0.14983644
eigenvalues EBANDS = -5196.78940912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50356308 eV
energy without entropy = -846.65339952 energy(sigma->0) = -846.55350856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1346822E-02 (-0.4083263E-04)
number of electron 560.0000393 magnetization
augmentation part 41.6717194 magnetization
Broyden mixing:
rms(total) = 0.24393E-02 rms(broyden)= 0.23935E-02
rms(prec ) = 0.30007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
5.3889 2.6837 2.5396 1.1101 1.1101 1.1261 1.1261 1.1457 1.0677 0.7509
0.7509 0.5314 0.5314 0.6569 0.3753 0.3753 0.5181 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78100.79777621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88560834
PAW double counting = 82473.07322615 -82076.49210669
entropy T*S EENTRO = 0.14991907
eigenvalues EBANDS = -5194.48176963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50490990 eV
energy without entropy = -846.65482896 energy(sigma->0) = -846.55488292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.7767319E-03 (-0.1367707E-04)
number of electron 560.0000393 magnetization
augmentation part 41.6718007 magnetization
Broyden mixing:
rms(total) = 0.27862E-02 rms(broyden)= 0.27718E-02
rms(prec ) = 0.33413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
5.8228 2.7476 2.4945 1.4169 1.4169 1.1228 1.1228 1.0698 1.0698 0.8581
0.8581 0.6804 0.6804 0.5323 0.5323 0.3753 0.3753 0.5196 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78101.73896735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88333320
PAW double counting = 82483.10395089 -82086.52546504
entropy T*S EENTRO = 0.14987098
eigenvalues EBANDS = -5193.53639839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50568663 eV
energy without entropy = -846.65555761 energy(sigma->0) = -846.55564362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.4124770E-03 (-0.5230373E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6717338 magnetization
Broyden mixing:
rms(total) = 0.14145E-02 rms(broyden)= 0.14069E-02
rms(prec ) = 0.16930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
6.6366 2.8245 2.4977 2.0375 1.1186 1.1186 1.0870 1.0870 1.1170 1.1170
0.7787 0.7787 0.7287 0.7287 0.5323 0.5323 0.3753 0.3753 0.3832 0.5111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78102.22941526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88282052
PAW double counting = 82481.20362855 -82084.62594641
entropy T*S EENTRO = 0.14995099
eigenvalues EBANDS = -5193.04512656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50609911 eV
energy without entropy = -846.65605010 energy(sigma->0) = -846.55608277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2636847E-03 (-0.2474928E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6716702 magnetization
Broyden mixing:
rms(total) = 0.89300E-03 rms(broyden)= 0.88752E-03
rms(prec ) = 0.11501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
7.2345 3.0976 2.5911 1.9619 1.3975 1.1006 1.1006 1.1492 1.1492 0.9519
0.9519 0.8622 0.7375 0.7375 0.5322 0.5322 0.6461 0.3753 0.3753 0.3832
0.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78102.58217503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88278859
PAW double counting = 82480.61358200 -82084.03629148
entropy T*S EENTRO = 0.14989121
eigenvalues EBANDS = -5192.69214716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50636279 eV
energy without entropy = -846.65625400 energy(sigma->0) = -846.55632653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1189469E-03 (-0.9344562E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6716927 magnetization
Broyden mixing:
rms(total) = 0.57497E-03 rms(broyden)= 0.57090E-03
rms(prec ) = 0.69697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
7.3863 3.2183 2.5799 2.2334 1.5810 1.1179 1.1179 1.0797 1.0797 1.1089
1.1089 0.8256 0.7276 0.7276 0.5322 0.5322 0.3753 0.3753 0.6990 0.6606
0.3832 0.5129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78102.70390593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88249882
PAW double counting = 82481.24698719 -82084.66972637
entropy T*S EENTRO = 0.14978302
eigenvalues EBANDS = -5192.57010755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50648174 eV
energy without entropy = -846.65626476 energy(sigma->0) = -846.55640941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5580999E-04 (-0.5931226E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6717011 magnetization
Broyden mixing:
rms(total) = 0.44442E-03 rms(broyden)= 0.44411E-03
rms(prec ) = 0.52691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
7.5092 3.3378 2.5263 2.3177 1.6643 1.1176 1.1176 1.1331 1.1331 1.1120
1.1120 0.7519 0.7519 0.7773 0.7773 0.6917 0.6917 0.5323 0.5323 0.3753
0.3753 0.3832 0.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78102.73946427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88259765
PAW double counting = 82479.65825303 -82083.08063457
entropy T*S EENTRO = 0.14977943
eigenvalues EBANDS = -5192.53505788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50653755 eV
energy without entropy = -846.65631698 energy(sigma->0) = -846.55646402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2541039E-04 (-0.2239242E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6717135 magnetization
Broyden mixing:
rms(total) = 0.28411E-03 rms(broyden)= 0.28327E-03
rms(prec ) = 0.34595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
7.7721 3.7322 2.5312 2.5312 2.2275 1.1098 1.1098 1.1554 1.1554 1.0154
1.0154 1.0834 1.0834 0.7594 0.7594 0.7523 0.7523 0.5323 0.5323 0.3753
0.3753 0.6601 0.3832 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78102.73771030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88257359
PAW double counting = 82479.16030736 -82082.58255030
entropy T*S EENTRO = 0.14975921
eigenvalues EBANDS = -5192.53693160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50656296 eV
energy without entropy = -846.65632217 energy(sigma->0) = -846.55648270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2111581E-04 (-0.1612524E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6717048 magnetization
Broyden mixing:
rms(total) = 0.13562E-03 rms(broyden)= 0.13378E-03
rms(prec ) = 0.15837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
8.0147 4.1938 2.7853 2.5690 2.1223 1.1192 1.1192 1.1950 1.1950 1.1903
1.0807 1.0807 0.8837 0.8411 0.8411 0.7661 0.7661 0.5323 0.5323 0.3753
0.3753 0.6808 0.6808 0.3832 0.5129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78102.72751336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88275830
PAW double counting = 82478.89245765 -82082.31455565
entropy T*S EENTRO = 0.14972065
eigenvalues EBANDS = -5192.54744075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50658408 eV
energy without entropy = -846.65630473 energy(sigma->0) = -846.55649096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4871988E-05 (-0.1220426E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6717048 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.44081808
-Hartree energ DENC = -78102.72450128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88280336
PAW double counting = 82478.75831874 -82082.18035647
entropy T*S EENTRO = 0.14969477
eigenvalues EBANDS = -5192.55053714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50658895 eV
energy without entropy = -846.65628372 energy(sigma->0) = -846.55648721
--------------------------------------------------------------------------------------------------------
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 -90.0977 2 -90.1158 3 -90.1307 4 -89.9216 5 -89.9518
6 -90.1085 7 -90.2550 8 -90.0476 9 -90.0673 10 -89.6413
11 -89.9213 12 -90.2157 13 -90.1061 14 -90.0434 15 -90.2255
16 -90.0770 17 -90.9677 18 -89.9251 19 -90.1848 20 -90.0769
21 -90.2499 22 -90.0146 23 -90.0002 24 -90.5145 25 -89.9263
26 -90.3489 27 -90.0885 28 -91.0922 29 -90.6160 30 -90.4525
31 -90.1933 32 -75.4755 33 -76.0849 34 -75.9900 35 -76.0263
36 -76.4686 37 -75.9519 38 -75.9828 39 -75.6285 40 -75.9894
41 -76.1131 42 -76.0102 43 -75.7279 44 -75.9785 45 -76.2248
46 -75.9543 47 -76.5040 48 -75.4578 49 -75.9329 50 -75.9430
51 -75.8477 52 -76.4556 53 -76.0696 54 -76.0014 55 -76.1329
56 -75.9964 57 -76.1208 58 -76.0061 59 -76.1672 60 -75.9410
61 -75.9126 62 -76.3328 63 -75.4643 64 -76.2726 65 -75.9517
66 -76.7057 67 -76.5006 68 -76.2036 69 -75.9505 70 -76.3748
71 -76.0092 72 -76.1918 73 -76.0025 74 -76.3275 75 -76.0193
76 -76.5190 77 -76.0687 78 -76.1932 79 -75.4618 80 -75.8757
81 -75.9318 82 -76.3696 83 -76.5062 84 -75.9958 85 -75.9826
86 -76.7023 87 -76.0190 88 -76.3227 89 -76.0151 90 -76.2421
91 -75.9500 92 -75.9736 93 -75.9635 94 -75.8083 95 -76.2510
96 -76.2762 97 -76.1475 98 -76.1511 99 -75.7265 100 -75.7307
101 -76.0134 102 -38.9548 103 -40.6986 104 -38.9681 105 -40.6783
106 -38.9368 107 -40.7244 108 -38.9549 109 -40.7320 110 -40.2424
111 -40.2061 112 -40.4207 113 -40.0216 114 -39.8389 115 -40.0714
116 -40.2303 117 -40.0271
E-fermi : -2.3066 XC(G=0): -6.1302 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1974 2.00000
2 -21.6866 2.00000
3 -21.6312 2.00000
4 -21.5275 2.00000
5 -21.4890 2.00000
6 -21.3794 2.00000
7 -21.3700 2.00000
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196 -4.3875 2.00000
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215 -3.8870 2.00000
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220 -3.7716 2.00000
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234 -3.4884 2.00000
235 -3.4766 2.00000
236 -3.4259 2.00000
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238 -3.4038 2.00000
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240 -3.3666 2.00000
241 -3.3615 2.00000
242 -3.3196 2.00000
243 -3.2964 2.00000
244 -3.2799 2.00000
245 -3.2497 2.00000
246 -3.2074 2.00000
247 -3.1829 2.00000
248 -3.1671 2.00000
249 -3.1567 2.00000
250 -3.1493 2.00000
251 -3.1226 2.00000
252 -3.1045 2.00000
253 -3.0806 2.00000
254 -3.0560 2.00000
255 -3.0297 2.00000
256 -3.0056 2.00001
257 -2.9949 2.00001
258 -2.9623 2.00004
259 -2.9599 2.00004
260 -2.9404 2.00007
261 -2.9359 2.00008
262 -2.9010 2.00022
263 -2.8822 2.00036
264 -2.8583 2.00068
265 -2.8505 2.00082
266 -2.7995 2.00271
267 -2.7514 2.00728
268 -2.7242 2.01193
269 -2.6975 2.01848
270 -2.6608 2.03114
271 -2.6550 2.03352
272 -2.5915 2.06169
273 -2.5497 2.07089
274 -2.5370 2.06912
275 -2.5015 2.04445
276 -2.4838 2.01773
277 -2.4594 1.96043
278 -2.4428 1.90590
279 -2.4091 1.75376
280 -2.3967 1.68316
281 2.6848 -0.00000
282 3.1126 0.00000
283 3.6549 0.00000
284 4.0475 0.00000
285 4.3696 0.00000
286 4.3916 0.00000
287 4.4870 0.00000
288 4.5803 0.00000
289 4.6608 0.00000
290 4.8513 0.00000
291 4.9687 0.00000
292 5.0602 0.00000
293 5.1042 0.00000
294 5.2863 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 57522.06631 57552.49843-68981.31265 21.27408 295.52687 -182.50908
Hartree 67638.19146 67310.20108-56845.55881 34.65213 287.28106 -69.90389
E(xc) -2611.21134 -2609.33408 -2610.88428 0.85054 -0.11360 -0.42554
Local ************************117937.67390 -31.23101 -584.92126 210.67059
n-local -802.79033 -794.81977 -778.62163 -8.83800 -0.89166 -3.24149
augment 337.12351 331.09779 328.68798 -0.45452 0.27581 2.94385
Kinetic 10561.46246 10464.79881 10424.86117 -9.28172 2.86941 44.45142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4194430 -25.2676696 -41.5571262 6.9715047 0.0266334 1.9858624
in kB -11.1057249 -18.1988277 -29.9311726 5.0211680 0.0191825 1.4303008
external PRESSURE = -19.7452417 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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-----------------------------------------------------------------------------------------------
-.927E+02 -.815E+02 0.477E+02 0.242E-12 0.298E-12 0.395E-11 0.928E+02 0.815E+02 -.477E+02 0.282E-02 -.232E-03 0.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.046627 0.021481 0.037471
3.58959 1.21708 7.20073 -0.060869 -0.048986 0.027266
2.95265 0.87360 14.27551 -0.095562 0.077755 0.060349
0.92656 3.88259 3.51145 -0.024828 -0.002551 0.085916
0.85831 3.73111 10.84176 -0.249448 0.297000 -0.694124
3.37277 3.62283 5.36114 0.018587 0.009713 0.076867
3.32433 3.40519 12.58005 0.041804 0.045633 -0.042671
1.20356 6.15965 8.95365 -0.042407 -0.152773 0.106418
3.64701 6.09212 7.18926 0.034471 0.017271 0.114540
3.06737 5.81861 14.37367 0.104872 0.051267 0.033586
1.05408 8.74028 3.43899 0.016436 0.001455 0.095135
0.80825 8.54511 10.86511 0.159922 -0.015358 -0.102502
3.45220 8.50379 5.35799 -0.001955 -0.043877 0.097286
3.31054 8.20825 12.61624 -0.088171 -0.061950 0.077413
6.03615 1.69686 9.06506 0.068377 -0.081819 -0.221329
8.42030 0.97298 7.22532 0.069453 0.003340 0.003511
7.89555 1.20854 14.46945 0.015447 0.001433 -0.023713
5.76205 3.60490 3.48479 0.011241 0.020560 0.082692
5.79472 4.14746 10.80471 -0.185900 0.884413 -0.272559
8.20043 3.39586 5.38124 0.033435 -0.002927 0.100074
8.11453 3.44976 12.56269 -0.025048 -0.002796 -0.019287
6.10805 6.62384 9.02796 -0.056312 -0.078379 0.119380
8.48264 5.90085 7.15209 -0.012075 0.032306 0.093639
7.92591 6.42389 15.32020 -0.010604 -0.005228 0.011862
5.83325 8.48218 3.46283 -0.001318 0.014217 0.089484
5.69748 9.02149 10.85720 0.397590 -0.662303 0.542212
8.29882 8.29484 5.30974 0.010858 -0.016713 0.128605
8.13414 8.34272 12.78069 0.002179 0.031726 0.008293
9.38826 3.79371 15.24760 0.054682 0.055611 -0.044966
5.26696 2.17370 15.29824 -0.019039 0.079364 0.125431
5.93780 4.82485 16.88691 0.076269 0.020039 0.117592
0.64439 0.17696 2.42622 -0.011054 -0.009112 -0.033466
0.74100 0.30869 10.27768 -0.124487 0.031310 -0.123429
2.88448 2.37469 6.29324 -0.005258 0.041878 -0.022531
2.96196 1.83327 12.94496 0.027210 0.026187 -0.030653
1.45151 2.64674 2.52576 0.006039 0.007279 -0.042274
1.46876 2.72366 9.72716 -0.026845 -0.088925 -0.051283
4.02164 4.79926 6.28100 0.008893 -0.111463 -0.061814
3.43327 4.30465 13.93424 -0.005226 -0.011301 0.072852
4.47974 3.03892 4.31776 0.056997 -0.021641 -0.052537
4.31661 3.68215 11.26569 -0.506708 -0.694302 1.301099
2.11706 4.27240 4.55941 -0.072663 0.018707 -0.056246
1.87574 3.95781 12.04692 0.014220 -0.014683 0.021405
2.55190 0.71329 8.35220 0.040934 0.000625 -0.028597
1.46288 0.71953 14.92467 -0.027645 -0.026069 -0.036963
0.08341 1.43866 7.87971 -0.020336 0.028227 -0.043775
8.73646 2.26197 15.42145 -0.051261 -0.003578 0.021276
0.44175 5.09899 2.57529 0.004444 -0.002260 -0.019877
0.63773 5.16482 10.10864 -0.233289 0.117411 -0.338042
2.95125 7.26048 6.28911 -0.024442 0.084855 -0.070661
3.61196 6.70529 13.11016 -0.042590 0.025554 0.030278
1.56248 7.45987 2.50371 0.002009 -0.013092 -0.034557
1.35048 7.61258 9.66019 -0.023604 0.091184 0.072935
4.05657 9.69745 6.29069 0.017106 -0.063085 -0.044676
3.63582 9.20971 13.86127 0.043954 -0.189026 -0.064093
4.59099 7.91576 4.35308 0.063212 0.008262 -0.045941
4.23281 8.50859 11.33557 0.412459 0.283250 -0.526158
2.22236 9.13945 4.50719 -0.070026 0.020925 -0.058162
1.75991 8.46595 12.18051 0.117520 0.030673 0.069086
2.64685 5.65476 8.40204 0.020773 0.022252 -0.055434
0.22681 6.28753 7.66557 0.008203 0.046296 -0.053120
9.03575 5.29383 15.89060 -0.017404 0.026427 0.000887
5.38392 9.65427 2.45359 0.028755 -0.018963 -0.029531
5.55520 0.81078 10.34841 0.079775 -0.049315 0.249752
7.91224 1.92803 6.01403 -0.024017 0.064668 -0.030181
7.60567 1.96230 13.03677 -0.007493 0.034073 0.010248
6.28554 2.33641 2.54176 -0.006768 -0.006167 -0.034162
6.36658 3.19261 9.61539 0.062666 -0.053064 0.195195
8.51294 4.36385 6.64820 -0.005993 -0.108332 -0.090010
8.92903 4.19145 13.73299 -0.012370 0.016272 0.033000
9.44878 3.23774 4.36018 0.094100 -0.016600 -0.078539
9.16950 3.21020 11.41731 1.097602 -0.314724 -1.737792
6.92645 3.97821 4.56292 -0.071883 0.021835 -0.052708
6.82927 4.26316 12.05690 -0.005267 -0.004874 -0.004309
7.34095 0.97883 8.43504 -0.100559 0.031234 0.065441
6.48494 1.02350 15.30118 -0.016040 -0.021078 -0.005787
4.89956 1.84076 7.92183 0.037767 0.014712 0.052690
3.81916 1.47000 15.53473 0.025887 0.027282 0.000640
5.34721 4.79373 2.48188 0.014016 0.009192 -0.048232
5.67529 5.67096 10.26805 -0.189162 0.029755 -0.323838
7.99725 6.80777 5.89551 -0.018863 0.075942 -0.070474
8.02165 7.00935 13.76360 0.037126 0.016282 -0.068946
6.32564 7.19929 2.52386 0.009545 0.001292 -0.031378
6.26555 8.12359 9.63228 -0.019941 0.121485 -0.051124
8.61515 9.23336 6.60173 0.006154 -0.074849 -0.062243
8.57960 9.53944 13.93168 0.064564 -0.002417 -0.011911
9.54610 8.16156 4.28925 0.094584 -0.005296 -0.074583
9.07397 8.10290 11.39116 -1.000774 0.229049 2.063490
7.02883 8.89158 4.49465 -0.085970 0.052849 -0.077857
6.70229 8.84992 12.17074 -0.063424 0.011526 -0.058168
7.51065 6.08997 8.43386 0.002002 -0.015052 -0.032044
6.49971 5.66551 15.57746 0.014897 0.039503 0.030589
5.01577 6.66898 7.83504 -0.034075 0.016047 -0.083988
3.91479 5.99732 15.75310 -0.052731 0.022154 -0.121269
5.41208 3.36112 16.38283 -0.055107 -0.176729 -0.139464
5.27430 2.70504 13.73385 -0.032173 0.013134 0.016421
8.13950 7.64870 16.39466 0.000719 0.001312 0.020348
1.17472 3.58636 15.74908 -0.009391 -0.026129 0.005206
1.52804 6.32439 14.58637 -0.024939 0.002825 -0.025938
7.19517 4.40689 17.88814 0.127043 -0.042558 0.047269
4.91062 5.62191 17.92927 0.140172 -0.075628 0.054603
0.95210 1.12076 2.52247 -0.000987 -0.003723 0.005181
1.89314 2.93082 1.70904 0.006763 -0.012045 0.018534
0.88183 5.99330 2.57623 -0.000576 -0.007640 0.010588
1.99364 7.70856 1.66965 0.001039 -0.009643 0.034019
5.71907 0.84666 2.54068 0.000946 -0.013160 -0.012550
6.66177 2.60193 1.68657 0.001537 -0.006230 0.023452
5.72170 5.71592 2.54705 0.005312 -0.006524 0.007995
6.71525 7.45201 1.67072 0.007628 -0.012500 0.030416
5.96059 2.25686 13.18979 0.027330 0.029542 -0.017100
0.78476 0.16159 14.49377 0.010130 0.022791 0.014979
7.51576 8.39130 16.31952 0.045977 0.017753 0.034692
1.43101 2.64050 15.77882 0.022853 0.028167 0.003744
1.05868 6.01890 15.38620 -0.049218 0.014601 -0.017758
7.91246 5.05468 17.97312 0.101569 -0.004734 -0.011461
5.24390 5.57069 18.84410 -0.005486 -0.050240 -0.129906
3.60218 6.48161 16.53061 -0.051851 0.021254 -0.004640
-----------------------------------------------------------------------------------
total drift: 0.027361 -0.034696 0.071929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5065889474 eV
energy without entropy= -846.6562837204 energy(sigma->0) = -846.55648721
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.506 2.129
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.126
13 0.619 0.974 0.508 2.102
14 0.628 0.999 0.528 2.155
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.597 0.883 0.425 1.905
29 0.622 0.953 0.472 2.047
30 0.623 0.968 0.489 2.080
31 0.617 0.938 0.463 2.018
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
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 2.990 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
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 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
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 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 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 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
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 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.984 0.010 4.233
95 1.228 3.000 0.004 4.232
96 1.247 2.977 0.011 4.234
97 1.244 2.953 0.011 4.208
98 1.246 2.955 0.011 4.213
99 1.244 2.961 0.011 4.216
100 1.245 2.953 0.011 4.208
101 1.248 2.942 0.011 4.201
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 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.14 239.30 16.10 363.54
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1085.156
User time (sec): 873.343
System time (sec): 211.813
Elapsed time (sec): 1085.458
Maximum memory used (kb): 950472.
Average memory used (kb): N/A
Minor page faults: 348454
Major page faults: 0
Voluntary context switches: 25225