iterations/neb0_image08_iter76_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 2025.07.02 01:13:36
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 0.302 0.090 0.609- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 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 0.342 0.349 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 0.314 0.597 0.613- 39 1.62 94 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 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 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 1.65 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 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 0.814 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.611 0.494 0.721- 95 1.64 100 1.65 92 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 0.304 0.188 0.552- 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 0.351 0.441 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 0.406 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 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.369 0.688 0.559- 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 0.944 0.592- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.870 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.544 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.431 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 0.665 0.106 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 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 0.720 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 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.583 0.666- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.97 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.540 0.278 0.586- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.64
100 0.740 0.453 0.764- 115 0.97 31 1.65
101 0.504 0.575 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 0.611 0.233 0.563- 96 0.98
111 0.080 0.016 0.619- 45 0.98
112 0.773 0.862 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.814 0.520 0.767- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.369 0.663 0.705- 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
0.302475100 0.089554520 0.609277020
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341567100 0.349363250 0.536843180
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314364510 0.597234980 0.613121660
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339236360 0.842191040 0.538531220
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809788460 0.124467690 0.617793730
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832656830 0.354203400 0.536226820
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813557260 0.660248620 0.654113300
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834463910 0.856800980 0.545534270
0.963736420 0.390106650 0.650767310
0.539786570 0.223717060 0.653234850
0.611275180 0.494441930 0.721239500
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303937760 0.187863340 0.552223720
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351363440 0.441183270 0.594891820
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192578370 0.405811850 0.514241100
0.261885800 0.073200270 0.356510000
0.149642930 0.073564150 0.636934840
0.008559350 0.147641230 0.336342060
0.896158330 0.232758650 0.658418340
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.368852080 0.687738230 0.559198000
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373209660 0.944296570 0.591787720
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180834790 0.870215330 0.520071270
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927277340 0.544071730 0.678285120
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.779954490 0.202096780 0.556684810
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915948820 0.430558260 0.586245570
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700821370 0.437624240 0.514610060
0.753356380 0.100451130 0.360046030
0.664849140 0.105677870 0.653276920
0.502812360 0.188906410 0.338139770
0.390976850 0.151932440 0.663002810
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823285010 0.719744340 0.587427790
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880278860 0.979263570 0.594819820
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687539470 0.908278240 0.519370110
0.770772090 0.624976230 0.359995680
0.667127840 0.583138150 0.665613890
0.514737690 0.684396840 0.334435130
0.401835660 0.615201170 0.671535660
0.555233550 0.345116080 0.699288590
0.540349990 0.278231030 0.586342700
0.836669810 0.785801230 0.700021970
0.120515690 0.368773100 0.672309010
0.156137890 0.648935010 0.622378910
0.740205620 0.452932630 0.763818510
0.503981880 0.574918130 0.765119680
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
0.611248000 0.232623450 0.563178100
0.079858980 0.016469170 0.618688390
0.772745410 0.862169640 0.697284700
0.147372390 0.272017440 0.673620560
0.107922080 0.618110810 0.656631080
0.813620770 0.519867470 0.766803780
0.538749210 0.571117120 0.803981740
0.368971490 0.662829650 0.705204500
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
0.30247510 0.08955452 0.60927702
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34156710 0.34936325 0.53684318
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31436451 0.59723498 0.61312166
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33923636 0.84219104 0.53853122
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80978846 0.12446769 0.61779373
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83265683 0.35420340 0.53622682
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81355726 0.66024862 0.65411330
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83446391 0.85680098 0.54553427
0.96373642 0.39010665 0.65076731
0.53978657 0.22371706 0.65323485
0.61127518 0.49444193 0.72123950
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30393776 0.18786334 0.55222372
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35136344 0.44118327 0.59489182
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19257837 0.40581185 0.51424110
0.26188580 0.07320027 0.35651000
0.14964293 0.07356415 0.63693484
0.00855935 0.14764123 0.33634206
0.89615833 0.23275865 0.65841834
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36885208 0.68773823 0.55919800
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37320966 0.94429657 0.59178772
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18083479 0.87021533 0.52007127
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92727734 0.54407173 0.67828512
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.77995449 0.20209678 0.55668481
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91594882 0.43055826 0.58624557
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70082137 0.43762424 0.51461006
0.75335638 0.10045113 0.36004603
0.66484914 0.10567787 0.65327692
0.50281236 0.18890641 0.33813977
0.39097685 0.15193244 0.66300281
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82328501 0.71974434 0.58742779
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88027886 0.97926357 0.59481982
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68753947 0.90827824 0.51937011
0.77077209 0.62497623 0.35999568
0.66712784 0.58313815 0.66561389
0.51473769 0.68439684 0.33443513
0.40183566 0.61520117 0.67153566
0.55523355 0.34511608 0.69928859
0.54034999 0.27823103 0.58634270
0.83666981 0.78580123 0.70002197
0.12051569 0.36877310 0.67230901
0.15613789 0.64893501 0.62237891
0.74020562 0.45293263 0.76381851
0.50398188 0.57491813 0.76511968
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
0.61124800 0.23262345 0.56317810
0.07985898 0.01646917 0.61868839
0.77274541 0.86216964 0.69728470
0.14737239 0.27201744 0.67362056
0.10792208 0.61811081 0.65663108
0.81362077 0.51986747 0.76680378
0.53874921 0.57111712 0.80398174
0.36897149 0.66282965 0.70520450
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94741417 0.87264790 14.27394706
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32833912 3.40430730 12.57699023
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06326838 5.81964876 14.36401805
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30562765 8.20657899 12.61653709
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89083789 1.21285300 14.47347381
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11367460 3.45147127 12.56255035
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92756228 6.43367383 15.32435708
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13128337 8.34894293 12.78060231
9.39095607 3.80132403 15.24596829
5.25985307 2.17997062 15.30377703
5.95646096 4.81800039 16.89696821
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96166679 1.83060050 12.93732060
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42379780 4.29903096 13.93693519
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87654526 3.95436053 12.04747593
2.55189904 0.71328685 8.35220220
1.45816860 0.71683262 14.92190561
0.08340505 1.43866339 7.87971415
8.73245354 2.26807477 15.42521418
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59421270 6.70154139 13.10071180
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63667435 9.20152795 13.86421333
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76211206 8.47965664 12.18406329
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03568713 5.30160904 15.89064674
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60012614 1.96929570 13.04183359
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92529841 4.19549746 13.73437362
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82902769 4.26435063 12.05611981
7.34094564 0.97882796 8.43504318
6.47850277 1.02975898 15.30476263
4.89956454 1.84076451 7.92183033
3.80980354 1.48047831 15.53261767
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02235259 7.01341917 13.76207029
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57771890 9.54225759 13.93524840
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69960461 8.85055382 12.16763674
7.51064989 6.08996838 8.43386359
6.50070715 5.68228474 15.59378922
5.01576877 6.66898182 7.83503921
3.91561526 5.99471706 15.73252255
5.41037339 3.36292152 16.38270931
5.26534321 2.71117219 13.73664915
8.15277836 7.65709864 16.39989071
1.17434345 3.59344309 15.75064035
1.52145756 6.32343040 14.58089394
7.21280043 4.41352049 17.89449563
4.91096071 5.60218623 17.92497902
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
5.95619611 2.26675734 13.19395631
0.77817146 0.16048086 14.49443362
7.52987855 8.40125687 16.33576282
1.43604373 2.65062498 15.78136692
1.05162728 6.02306953 15.38334282
7.92818114 5.06575499 17.96443358
5.24974470 5.56514797 18.83542693
3.59537627 6.45882422 16.52130536
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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) : 0.4236997E+04 (-0.2386364E+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 = 46087.22773527
-Hartree energ DENC = -76192.72625641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98515546
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00863287
eigenvalues EBANDS = -1930.54124191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.99667594 eV
energy without entropy = 4237.00530881 energy(sigma->0) = 4236.99955356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4667016E+04 (-0.4568454E+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 = 46087.22773527
-Hartree energ DENC = -76192.72625641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98515546
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164505
eigenvalues EBANDS = -6597.57771542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.01951964 eV
energy without entropy = -430.03116469 energy(sigma->0) = -430.02340132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129960E+03 (-0.5108510E+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 = 46087.22773527
-Hartree energ DENC = -76192.72625641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98515546
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18523277
eigenvalues EBANDS = -7110.74734475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.01556126 eV
energy without entropy = -943.20079403 energy(sigma->0) = -943.07730552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217154E+02 (-0.1212673E+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 = 46087.22773527
-Hartree energ DENC = -76192.72625641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98515546
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18859650
eigenvalues EBANDS = -7122.92225155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18710432 eV
energy without entropy = -955.37570083 energy(sigma->0) = -955.24996983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3992575E+00 (-0.3987343E+00)
number of electron 560.0000450 magnetization
augmentation part 51.8868211 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -76192.72625641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98515546
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18841614
eigenvalues EBANDS = -7123.32132866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58636180 eV
energy without entropy = -955.77477794 energy(sigma->0) = -955.64916718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080197E+03 (-0.4716945E+02)
number of electron 560.0000379 magnetization
augmentation part 42.2477941 magnetization
Broyden mixing:
rms(total) = 0.37621E+01 rms(broyden)= 0.37598E+01
rms(prec ) = 0.37957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -77516.84546065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84034434
PAW double counting = 45902.07340663 -45505.44568834
entropy T*S EENTRO = 0.06248643
eigenvalues EBANDS = -5751.19669535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56670067 eV
energy without entropy = -847.62918710 energy(sigma->0) = -847.58752948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5653654E+00 (-0.1477853E+01)
number of electron 560.0000378 magnetization
augmentation part 41.5631404 magnetization
Broyden mixing:
rms(total) = 0.14762E+01 rms(broyden)= 0.14760E+01
rms(prec ) = 0.15058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2848 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -77735.45189538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99653575
PAW double counting = 65517.11774499 -65120.17220775
entropy T*S EENTRO = 0.09501113
eigenvalues EBANDS = -5543.53143030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00133530 eV
energy without entropy = -847.09634642 energy(sigma->0) = -847.03300567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3374389E+00 (-0.1566245E+00)
number of electron 560.0000381 magnetization
augmentation part 41.7838121 magnetization
Broyden mixing:
rms(total) = 0.60163E+00 rms(broyden)= 0.60156E+00
rms(prec ) = 0.62087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
1.0776 1.0776 2.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -77848.52047817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03929764
PAW double counting = 75857.68588212 -75460.76682556
entropy T*S EENTRO = 0.04416663
eigenvalues EBANDS = -5434.09084530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66389638 eV
energy without entropy = -846.70806301 energy(sigma->0) = -846.67861859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.8714370E-01 (-0.6958176E-01)
number of electron 560.0000379 magnetization
augmentation part 41.7028249 magnetization
Broyden mixing:
rms(total) = 0.14497E+00 rms(broyden)= 0.14470E+00
rms(prec ) = 0.16079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.4686 1.1244 1.1244 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -77972.69855845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32037942
PAW double counting = 82888.27931429 -82491.92823396
entropy T*S EENTRO = 0.07524044
eigenvalues EBANDS = -5314.56980068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57675268 eV
energy without entropy = -846.65199312 energy(sigma->0) = -846.60183283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4262089E-01 (-0.1549638E-01)
number of electron 560.0000381 magnetization
augmentation part 41.6765852 magnetization
Broyden mixing:
rms(total) = 0.13078E+00 rms(broyden)= 0.13043E+00
rms(prec ) = 0.14561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
2.5070 1.1387 1.1387 0.6924 0.6924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -77996.41234763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15909694
PAW double counting = 83136.44660289 -82740.09517434
entropy T*S EENTRO = 0.12534031
eigenvalues EBANDS = -5291.70255623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53413179 eV
energy without entropy = -846.65947210 energy(sigma->0) = -846.57591189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.1052865E-01 (-0.1337876E-01)
number of electron 560.0000378 magnetization
augmentation part 41.6745607 magnetization
Broyden mixing:
rms(total) = 0.92648E-01 rms(broyden)= 0.92143E-01
rms(prec ) = 0.10451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
2.5530 1.2635 1.0890 0.8897 0.8897 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78006.07849240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32221984
PAW double counting = 83107.18757353 -82710.80441161
entropy T*S EENTRO = 0.13272700
eigenvalues EBANDS = -5282.22812575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52360313 eV
energy without entropy = -846.65633013 energy(sigma->0) = -846.56784547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.7713178E-02 (-0.6791794E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6755980 magnetization
Broyden mixing:
rms(total) = 0.74718E-01 rms(broyden)= 0.74407E-01
rms(prec ) = 0.90435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
2.5294 1.6566 0.9866 0.9866 0.6940 0.6940 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78017.95721086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50564844
PAW double counting = 82997.61344260 -82601.18568888
entropy T*S EENTRO = 0.13529332
eigenvalues EBANDS = -5270.57228084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51588996 eV
energy without entropy = -846.65118328 energy(sigma->0) = -846.56098773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) :-0.2311408E-03 (-0.9865956E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6737464 magnetization
Broyden mixing:
rms(total) = 0.80829E-01 rms(broyden)= 0.80249E-01
rms(prec ) = 0.10181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.5374 1.5956 0.9504 0.9504 0.9749 0.9749 0.4207 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78027.02134116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58737826
PAW double counting = 82783.06814699 -82386.60177273
entropy T*S EENTRO = 0.14001970
eigenvalues EBANDS = -5261.63345842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51612110 eV
energy without entropy = -846.65614079 energy(sigma->0) = -846.56279433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4130293E-02 (-0.6393585E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6727113 magnetization
Broyden mixing:
rms(total) = 0.57393E-01 rms(broyden)= 0.56837E-01
rms(prec ) = 0.70518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
2.5562 2.2709 1.0276 1.0276 0.7974 0.6728 0.6728 0.3867 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78035.88688221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63816404
PAW double counting = 82725.38487411 -82328.90300493
entropy T*S EENTRO = 0.13832713
eigenvalues EBANDS = -5252.82837520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51199080 eV
energy without entropy = -846.65031794 energy(sigma->0) = -846.55809985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.7075584E-02 (-0.2882691E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6730402 magnetization
Broyden mixing:
rms(total) = 0.36661E-01 rms(broyden)= 0.36363E-01
rms(prec ) = 0.49242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
2.5435 2.5435 1.0630 1.0630 0.8963 0.8963 0.6280 0.6280 0.3813 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78048.31704084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74592690
PAW double counting = 82514.31121685 -82117.77540506
entropy T*S EENTRO = 0.14501240
eigenvalues EBANDS = -5240.55953174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50491522 eV
energy without entropy = -846.64992762 energy(sigma->0) = -846.55325269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1391923E-02 (-0.9040805E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6722491 magnetization
Broyden mixing:
rms(total) = 0.21056E-01 rms(broyden)= 0.21022E-01
rms(prec ) = 0.29861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
2.5269 2.5269 1.1116 1.1116 1.0491 1.0491 0.6463 0.6463 0.5954 0.3878
0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78058.49588227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79587400
PAW double counting = 82436.01577793 -82039.45484595
entropy T*S EENTRO = 0.14615377
eigenvalues EBANDS = -5230.45550705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50352330 eV
energy without entropy = -846.64967707 energy(sigma->0) = -846.55224122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1183487E-02 (-0.2640976E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6740483 magnetization
Broyden mixing:
rms(total) = 0.13068E-01 rms(broyden)= 0.12995E-01
rms(prec ) = 0.19238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
2.6558 2.6558 1.2611 1.2611 1.0846 1.0846 0.6716 0.6716 0.6061 0.6061
0.3840 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78066.16080091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81545105
PAW double counting = 82457.62030140 -82061.05239460
entropy T*S EENTRO = 0.14641879
eigenvalues EBANDS = -5222.81858877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50470678 eV
energy without entropy = -846.65112557 energy(sigma->0) = -846.55351305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1871013E-02 (-0.1294687E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6730545 magnetization
Broyden mixing:
rms(total) = 0.99858E-02 rms(broyden)= 0.99616E-02
rms(prec ) = 0.14844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
3.1653 2.5901 1.3370 1.3370 1.2873 1.1181 0.8078 0.8078 0.6524 0.6524
0.4605 0.3862 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78074.29308949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85229132
PAW double counting = 82442.24248579 -82045.66601795
entropy T*S EENTRO = 0.14756627
eigenvalues EBANDS = -5214.73471999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50657780 eV
energy without entropy = -846.65414406 energy(sigma->0) = -846.55576655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3358164E-02 (-0.1359726E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6724042 magnetization
Broyden mixing:
rms(total) = 0.61391E-02 rms(broyden)= 0.60703E-02
rms(prec ) = 0.87405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
3.8517 2.5893 2.1052 1.1967 1.1967 1.0266 0.6517 0.6517 0.8521 0.8521
0.7182 0.4820 0.3856 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78083.41801246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88698101
PAW double counting = 82453.19481965 -82056.61376173
entropy T*S EENTRO = 0.14866702
eigenvalues EBANDS = -5205.65353571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50993596 eV
energy without entropy = -846.65860298 energy(sigma->0) = -846.55949163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3239402E-02 (-0.7583110E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6722087 magnetization
Broyden mixing:
rms(total) = 0.62933E-02 rms(broyden)= 0.62729E-02
rms(prec ) = 0.81897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
4.6541 2.5976 2.2483 1.1904 1.1904 1.0857 0.9804 0.9804 0.6579 0.6579
0.7059 0.7059 0.3855 0.4773 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78089.51796041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89930180
PAW double counting = 82481.39935240 -82084.82037210
entropy T*S EENTRO = 0.14915360
eigenvalues EBANDS = -5199.56755692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51317536 eV
energy without entropy = -846.66232896 energy(sigma->0) = -846.56289323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1767433E-02 (-0.3138499E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6721876 magnetization
Broyden mixing:
rms(total) = 0.37232E-02 rms(broyden)= 0.37056E-02
rms(prec ) = 0.44754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
5.1564 2.6085 2.3840 1.3368 1.3368 0.9343 0.9343 0.9967 0.9276 0.6574
0.6574 0.6578 0.6578 0.3854 0.4712 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78092.30481085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90202146
PAW double counting = 82490.61938248 -82094.04237049
entropy T*S EENTRO = 0.14932000
eigenvalues EBANDS = -5196.78339165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51494280 eV
energy without entropy = -846.66426279 energy(sigma->0) = -846.56471613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9005723E-03 (-0.8718761E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6720927 magnetization
Broyden mixing:
rms(total) = 0.30546E-02 rms(broyden)= 0.30528E-02
rms(prec ) = 0.36423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
5.6240 2.7583 2.4829 1.4480 1.4480 1.1110 1.0189 1.0189 0.8328 0.8328
0.6594 0.6594 0.6367 0.6367 0.3854 0.4762 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78093.45440368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90159017
PAW double counting = 82497.48345646 -82100.90834174
entropy T*S EENTRO = 0.14922195
eigenvalues EBANDS = -5195.63227279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51584337 eV
energy without entropy = -846.66506532 energy(sigma->0) = -846.56558402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.7427932E-03 (-0.8524455E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6719434 magnetization
Broyden mixing:
rms(total) = 0.13802E-02 rms(broyden)= 0.13704E-02
rms(prec ) = 0.17313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
6.5186 2.8701 2.5427 1.6983 1.2555 1.2555 1.0889 0.9633 0.9633 0.8809
0.6602 0.6602 0.7193 0.7193 0.2098 0.5909 0.3854 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78094.32822618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90078806
PAW double counting = 82502.27141204 -82105.69822262
entropy T*S EENTRO = 0.14922920
eigenvalues EBANDS = -5194.75647293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51658616 eV
energy without entropy = -846.66581536 energy(sigma->0) = -846.56632923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.3436189E-03 (-0.2373825E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6718453 magnetization
Broyden mixing:
rms(total) = 0.87178E-03 rms(broyden)= 0.86723E-03
rms(prec ) = 0.10740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
6.8835 2.9437 2.5587 2.0256 1.3729 1.3729 1.0928 0.9312 0.9312 0.9207
0.9207 0.6597 0.6597 0.8225 0.2098 0.6271 0.6271 0.3854 0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78094.79393710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90166478
PAW double counting = 82502.13133192 -82105.55848488
entropy T*S EENTRO = 0.14917690
eigenvalues EBANDS = -5194.29158764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51692978 eV
energy without entropy = -846.66610668 energy(sigma->0) = -846.56665541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1964391E-03 (-0.7898433E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6718368 magnetization
Broyden mixing:
rms(total) = 0.52928E-03 rms(broyden)= 0.52869E-03
rms(prec ) = 0.66648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
7.3838 3.4565 2.4943 2.4069 1.5487 1.5487 0.9284 0.9284 1.0105 1.0105
0.9702 0.9702 0.6593 0.6593 0.7092 0.7092 0.2098 0.3854 0.5776 0.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78094.89496802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90148054
PAW double counting = 82499.65591413 -82103.08289435
entropy T*S EENTRO = 0.14910468
eigenvalues EBANDS = -5194.19066946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51712622 eV
energy without entropy = -846.66623090 energy(sigma->0) = -846.56682778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1257412E-03 (-0.7153194E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6718620 magnetization
Broyden mixing:
rms(total) = 0.25672E-03 rms(broyden)= 0.25597E-03
rms(prec ) = 0.32424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
7.6844 3.6708 2.5459 2.5459 1.7725 1.2961 1.2961 1.1947 0.9501 0.9501
0.9501 0.9501 0.9486 0.6595 0.6595 0.7199 0.7199 0.2098 0.3854 0.5821
0.4727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78094.93970140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90081133
PAW double counting = 82498.34463846 -82101.77144909
entropy T*S EENTRO = 0.14901780
eigenvalues EBANDS = -5194.14547531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51725196 eV
energy without entropy = -846.66626976 energy(sigma->0) = -846.56692456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3171035E-04 (-0.5194611E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6718979 magnetization
Broyden mixing:
rms(total) = 0.27936E-03 rms(broyden)= 0.27894E-03
rms(prec ) = 0.30643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
7.6781 3.6509 2.5445 2.5445 1.8601 1.3640 1.3640 0.9463 0.9463 1.1179
1.0437 0.9271 0.9271 0.6594 0.6594 0.7046 0.7046 0.5792 0.3854 0.4727
0.2098 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78094.95403240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90085634
PAW double counting = 82497.77172434 -82101.19827794
entropy T*S EENTRO = 0.14897453
eigenvalues EBANDS = -5194.13143480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51728367 eV
energy without entropy = -846.66625820 energy(sigma->0) = -846.56694185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.4150912E-05 (-0.1445318E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6718979 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.22773527
-Hartree energ DENC = -78094.94987254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90086756
PAW double counting = 82497.68065592 -82101.10718742
entropy T*S EENTRO = 0.14896878
eigenvalues EBANDS = -5194.13562637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51728782 eV
energy without entropy = -846.66625660 energy(sigma->0) = -846.56694408
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -90.1089 7 -90.2557 8 -90.0551 9 -90.0698 10 -89.6153
11 -89.9199 12 -90.2318 13 -90.1066 14 -90.0333 15 -90.2296
16 -90.0788 17 -90.9860 18 -89.9237 19 -90.2032 20 -90.0755
21 -90.2664 22 -90.0178 23 -89.9998 24 -90.5166 25 -89.9250
26 -90.3396 27 -90.0878 28 -91.1061 29 -90.6276 30 -90.4514
31 -90.1670 32 -75.4740 33 -76.0848 34 -75.9918 35 -76.0098
36 -76.4667 37 -75.9607 38 -75.9843 39 -75.6358 40 -75.9888
41 -76.1504 42 -76.0094 43 -75.7303 44 -75.9814 45 -76.2335
46 -75.9586 47 -76.4858 48 -75.4563 49 -75.9421 50 -75.9452
51 -75.8920 52 -76.4537 53 -76.0853 54 -76.0028 55 -76.1144
56 -75.9958 57 -76.0978 58 -76.0055 59 -76.1789 60 -75.9449
61 -75.9116 62 -76.3358 63 -75.4625 64 -76.2718 65 -75.9516
66 -76.7260 67 -76.4987 68 -76.2149 69 -75.9477 70 -76.3886
71 -76.0072 72 -76.2077 73 -76.0009 74 -76.3492 75 -76.0229
76 -76.5213 77 -76.0724 78 -76.2041 79 -75.4600 80 -75.8864
81 -75.9310 82 -76.3627 83 -76.5042 84 -75.9952 85 -75.9827
86 -76.7189 87 -76.0176 88 -76.3296 89 -76.0138 90 -76.2700
91 -75.9504 92 -75.9621 93 -75.9660 94 -75.7647 95 -76.2762
96 -76.2878 97 -76.1446 98 -76.1734 99 -75.7302 100 -75.7221
101 -75.9820 102 -38.9531 103 -40.6964 104 -38.9664 105 -40.6762
106 -38.9350 107 -40.7222 108 -38.9530 109 -40.7297 110 -40.2406
111 -40.2219 112 -40.4209 113 -40.0594 114 -39.8302 115 -40.0695
116 -40.2468 117 -39.9719
E-fermi : -2.3054 XC(G=0): -6.1320 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2042 2.00000
2 -21.6896 2.00000
3 -21.6338 2.00000
4 -21.5300 2.00000
5 -21.4959 2.00000
6 -21.3854 2.00000
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104 -8.3256 2.00000
105 -8.2958 2.00000
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107 -8.1483 2.00000
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109 -8.0240 2.00000
110 -8.0157 2.00000
111 -8.0110 2.00000
112 -7.9858 2.00000
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116 -7.8391 2.00000
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160 -5.2161 2.00000
161 -5.2097 2.00000
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164 -5.1268 2.00000
165 -5.1061 2.00000
166 -5.0961 2.00000
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168 -4.9983 2.00000
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215 -3.8936 2.00000
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250 -3.1511 2.00000
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252 -3.1071 2.00000
253 -3.0807 2.00000
254 -3.0558 2.00000
255 -3.0278 2.00000
256 -3.0067 2.00001
257 -2.9956 2.00001
258 -2.9631 2.00003
259 -2.9608 2.00004
260 -2.9436 2.00006
261 -2.9407 2.00007
262 -2.9018 2.00021
263 -2.8831 2.00034
264 -2.8578 2.00066
265 -2.8540 2.00073
266 -2.7947 2.00293
267 -2.7517 2.00705
268 -2.7239 2.01171
269 -2.7006 2.01727
270 -2.6628 2.02986
271 -2.6544 2.03324
272 -2.5896 2.06195
273 -2.5489 2.07090
274 -2.5393 2.06991
275 -2.5033 2.04800
276 -2.4879 2.02698
277 -2.4584 1.96108
278 -2.4382 1.89334
279 -2.4080 1.75465
280 -2.3958 1.68538
281 2.6772 -0.00000
282 3.1140 0.00000
283 3.6575 0.00000
284 4.0476 0.00000
285 4.3723 0.00000
286 4.3944 0.00000
287 4.4863 0.00000
288 4.5765 0.00000
289 4.6582 0.00000
290 4.8486 0.00000
291 4.9635 0.00000
292 5.0709 0.00000
293 5.1088 0.00000
294 5.2884 0.00000
295 5.2981 0.00000
296 5.3731 0.00000
297 5.3947 0.00000
298 5.4448 0.00000
299 5.5277 0.00000
300 5.5444 0.00000
301 5.5837 0.00000
302 5.7212 0.00000
303 5.7771 0.00000
304 5.8346 0.00000
305 5.8624 0.00000
306 5.9477 0.00000
307 6.0251 0.00000
308 6.1121 0.00000
309 6.1525 0.00000
310 6.2271 0.00000
311 6.2523 0.00000
312 6.2796 0.00000
313 6.3368 0.00000
314 6.3764 0.00000
315 6.4216 0.00000
316 6.4451 0.00000
317 6.4775 0.00000
318 6.4987 0.00000
319 6.5581 0.00000
320 6.5612 0.00000
321 6.6119 0.00000
322 6.6252 0.00000
323 6.6434 0.00000
324 6.7012 0.00000
325 6.7028 0.00000
326 6.7677 0.00000
327 6.7920 0.00000
328 6.8058 0.00000
329 6.8597 0.00000
330 6.8888 0.00000
331 6.9217 0.00000
332 6.9344 0.00000
333 6.9477 0.00000
334 7.0004 0.00000
335 7.0275 0.00000
336 7.0529 0.00000
337 7.0915 0.00000
338 7.1049 0.00000
339 7.1253 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1846 2.00000
2 -21.7323 2.00000
3 -21.5962 2.00000
4 -21.5326 2.00000
5 -21.4612 2.00000
6 -21.4423 2.00000
7 -21.4078 2.00000
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11 -21.2315 2.00000
12 -21.1948 2.00000
13 -21.1596 2.00000
14 -21.1421 2.00000
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16 -21.1008 2.00000
17 -21.0394 2.00000
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20 -20.7712 2.00000
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22 -20.7330 2.00000
23 -20.6683 2.00000
24 -20.6255 2.00000
25 -20.5067 2.00000
26 -20.4863 2.00000
27 -20.4610 2.00000
28 -20.4347 2.00000
29 -20.4216 2.00000
30 -20.3761 2.00000
31 -20.2748 2.00000
32 -20.2406 2.00000
33 -20.1910 2.00000
34 -20.1751 2.00000
35 -20.1539 2.00000
36 -20.1518 2.00000
37 -20.1200 2.00000
38 -20.0651 2.00000
39 -20.0347 2.00000
40 -20.0178 2.00000
41 -19.9728 2.00000
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43 -19.9121 2.00000
44 -19.8956 2.00000
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60 -19.6448 2.00000
61 -19.6397 2.00000
62 -19.6312 2.00000
63 -19.6261 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57523.56110 57533.93385-68970.45581 28.59094 290.32985 -180.61164
Hartree 67632.56567 67296.18303-56833.73023 38.01320 283.91398 -69.61000
E(xc) -2611.23614 -2609.36371 -2610.91317 0.85836 -0.11235 -0.45325
Local ************************117915.13745 -41.53820 -576.56205 208.48989
n-local -802.36607 -795.08291 -778.53336 -8.67874 -0.95783 -2.85473
augment 337.05147 331.15613 328.68100 -0.48810 0.29006 2.92100
Kinetic 10560.58249 10465.91175 10424.96418 -9.91548 3.05623 44.43041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1696064 -25.3744685 -41.2527392 6.8419707 -0.0421165 2.3116811
in kB -10.9257821 -18.2757487 -29.7119404 4.9278722 -0.0303341 1.6649690
external PRESSURE = -19.6378237 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.721E-03 -.358E-03 0.984E-03
-.473E+01 -.146E+03 -.323E+03 -.237E+01 0.168E+03 0.337E+03 0.708E+01 -.212E+02 -.138E+02 -.101E-03 -.225E-03 -.406E-03
-.309E+02 0.589E+02 0.146E+03 0.361E+02 -.741E+02 -.134E+03 -.528E+01 0.152E+02 -.119E+02 -.127E-02 0.466E-04 0.241E-03
0.183E+02 0.217E+03 -.898E+03 -.244E+02 -.240E+03 0.914E+03 0.609E+01 0.229E+02 -.155E+02 0.252E-03 0.818E-03 0.601E-03
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 0.156E-03 0.171E-04 -.148E-03
0.790E+02 0.122E+03 -.991E+03 -.919E+02 -.125E+03 0.102E+04 0.128E+02 0.243E+01 -.287E+02 0.508E-03 0.555E-03 0.114E-02
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.250E-03 -.301E-03 0.163E-02
0.441E+02 -.578E+02 -.112E+03 -.552E+02 0.700E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.538E-04 -.114E-04 -.699E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.653E-03 -.930E-04 0.661E-03
0.652E+01 0.497E+01 -.491E+03 -.726E+01 -.199E+02 0.480E+03 0.748E+00 0.150E+02 0.106E+02 -.839E-03 0.109E-04 0.214E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.191E-03 0.335E-03 0.676E-03
-.610E+02 -.365E+02 0.805E+02 0.761E+02 0.485E+02 -.934E+02 -.151E+02 -.119E+02 0.129E+02 -.653E-03 0.489E-03 -.468E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.451E-03 0.390E-03 0.494E-03
-.103E+03 0.588E+02 -.647E+03 0.121E+03 -.669E+02 0.655E+03 -.178E+02 0.816E+01 -.805E+01 -.749E-03 0.582E-03 0.117E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.717E-03 0.367E-03 0.221E-03
0.490E+02 0.630E+02 -.183E+03 -.632E+02 -.763E+02 0.167E+03 0.132E+02 0.136E+02 0.173E+02 -.945E-03 0.500E-03 -.248E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.584E-03 0.479E-03 0.940E-03
0.258E+02 0.159E+02 -.390E+03 -.360E+02 -.943E+01 0.402E+03 0.102E+02 -.642E+01 -.122E+02 -.251E-03 0.338E-03 -.524E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.125E-02 -.527E-04 0.150E-03
0.740E+02 -.116E+03 -.650E+03 -.930E+02 0.118E+03 0.631E+03 0.191E+02 -.168E+01 0.192E+02 0.811E-03 -.130E-02 0.215E-02
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.464E-04 0.251E-03 -.144E-04
0.268E+02 -.137E+03 -.838E+03 0.316E+01 0.122E+03 0.834E+03 -.300E+02 0.149E+02 0.370E+01 0.596E-03 -.359E-03 0.232E-02
0.701E+02 0.949E+02 -.913E+03 -.785E+02 -.982E+02 0.926E+03 0.842E+01 0.332E+01 -.133E+02 0.130E-02 0.361E-03 0.247E-02
0.481E+01 -.166E+02 -.503E+03 -.254E+02 0.420E+02 0.496E+03 0.206E+02 -.255E+02 0.729E+01 0.108E-02 -.694E-03 0.336E-03
-.854E+02 -.170E+03 -.943E+03 0.115E+03 0.164E+03 0.967E+03 -.298E+02 0.572E+01 -.246E+02 -.791E-03 -.711E-03 0.731E-03
-.110E+03 0.835E+01 -.922E+03 0.132E+03 0.229E+02 0.932E+03 -.222E+02 -.312E+02 -.102E+02 -.751E-03 -.639E-03 0.205E-02
0.767E+02 -.149E+03 -.683E+03 -.896E+02 0.171E+03 0.656E+03 0.129E+02 -.218E+02 0.272E+02 -.501E-03 -.109E-03 0.106E-02
-.109E+03 0.995E+02 -.916E+03 0.105E+03 -.134E+03 0.932E+03 0.454E+01 0.347E+02 -.158E+02 -.193E-03 -.414E-03 0.637E-03
0.159E+03 -.128E+03 -.853E+03 -.192E+03 0.144E+03 0.837E+03 0.328E+02 -.157E+02 0.162E+02 0.777E-03 -.174E-02 0.116E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.696E-04 -.325E-04 -.199E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.545E-04 -.140E-03 0.332E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.443E-04 -.378E-04 0.851E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.611E-04 0.112E-03 -.228E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.327E-04 0.767E-04 0.933E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.139E-04 -.125E-03 0.708E-04
-.169E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.503E-04 0.136E-04 0.214E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.321E-06 0.789E-04 0.558E-04
-.296E+02 0.410E+02 -.295E+02 0.349E+02 -.444E+02 0.250E+02 -.537E+01 0.341E+01 0.448E+01 0.105E-03 -.420E-04 -.640E-04
0.459E+02 0.542E+02 -.946E+02 -.517E+02 -.588E+02 0.912E+02 0.580E+01 0.464E+01 0.338E+01 -.120E-04 0.169E-03 0.832E-04
0.503E+02 -.746E+02 -.148E+03 -.555E+02 0.811E+02 0.147E+03 0.519E+01 -.643E+01 0.319E+00 0.585E-04 -.150E-03 0.126E-03
-.259E+02 0.753E+02 -.160E+03 0.283E+02 -.831E+02 0.161E+03 -.236E+01 0.780E+01 -.371E+00 -.790E-04 0.658E-04 0.274E-03
0.233E+02 -.666E+01 -.197E+03 -.274E+02 0.432E+01 0.204E+03 0.409E+01 0.237E+01 -.661E+01 -.319E-03 -.255E-03 0.605E-03
-.769E+02 -.538E+02 -.157E+03 0.833E+02 0.591E+02 0.157E+03 -.628E+01 -.542E+01 -.723E+00 -.725E-03 -.788E-03 0.602E-04
-.110E+02 -.119E+02 -.196E+03 0.137E+02 0.117E+02 0.204E+03 -.270E+01 0.202E+00 -.783E+01 0.670E-04 -.280E-03 -.424E-03
0.440E+02 -.667E+02 -.207E+03 -.465E+02 0.706E+02 0.214E+03 0.252E+01 -.392E+01 -.701E+01 0.992E-04 -.832E-04 0.571E-03
-----------------------------------------------------------------------------------------------
-.950E+02 -.796E+02 0.502E+02 0.298E-12 0.483E-12 0.540E-12 0.950E+02 0.796E+02 -.501E+02 0.192E-02 -.652E-02 0.323E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.046908 0.011190 0.038104
3.58959 1.21708 7.20073 -0.061471 -0.050324 0.024258
2.94741 0.87265 14.27395 0.026622 -0.018337 -0.060377
0.92656 3.88259 3.51145 -0.026028 -0.003251 0.085134
0.85831 3.73111 10.84176 -0.226951 0.296376 -0.682776
3.37277 3.62283 5.36114 0.018062 0.010077 0.072967
3.32834 3.40431 12.57699 -0.051918 -0.041867 0.079901
1.20356 6.15965 8.95365 -0.045336 -0.162996 0.089613
3.64701 6.09212 7.18926 0.035675 0.017534 0.110990
3.06327 5.81965 14.36402 -0.086785 -0.105767 0.117050
1.05408 8.74028 3.43899 0.015573 0.000905 0.093782
0.80825 8.54511 10.86511 0.191745 0.021894 -0.040966
3.45220 8.50379 5.35799 -0.001808 -0.043175 0.093335
3.30563 8.20658 12.61654 0.083138 0.083013 -0.028813
6.03615 1.69686 9.06506 0.065196 -0.095716 -0.223158
8.42030 0.97298 7.22532 0.067795 0.001918 -0.002937
7.89084 1.21285 14.47347 0.031948 0.028605 0.012402
5.76205 3.60490 3.48479 0.012510 0.020708 0.081187
5.79472 4.14746 10.80471 -0.171765 0.896772 -0.314811
8.20043 3.39586 5.38124 0.034197 -0.000284 0.099931
8.11367 3.45147 12.56255 0.027094 0.029849 -0.006498
6.10805 6.62384 9.02796 -0.051782 -0.067583 0.111376
8.48264 5.90085 7.15209 -0.011434 0.030369 0.090341
7.92756 6.43367 15.32436 -0.003276 0.036697 -0.020015
5.83325 8.48218 3.46283 -0.000381 0.014216 0.087858
5.69748 9.02149 10.85720 0.303132 -0.656555 0.478187
8.29882 8.29484 5.30974 0.010648 -0.017538 0.126631
8.13128 8.34894 12.78060 0.057146 -0.041045 0.011082
9.39096 3.80132 15.24597 -0.059046 -0.018903 0.019996
5.25985 2.17997 15.30378 -0.003373 -0.035529 -0.064422
5.95646 4.81800 16.89697 -0.022632 0.066100 -0.002565
0.64439 0.17696 2.42622 -0.010950 -0.009206 -0.032874
0.74100 0.30869 10.27768 -0.130233 0.037185 -0.138210
2.88448 2.37469 6.29324 -0.005102 0.040982 -0.020784
2.96167 1.83060 12.93732 0.035216 -0.051693 0.057620
1.45151 2.64674 2.52576 0.006099 0.007503 -0.041855
1.46876 2.72366 9.72716 -0.029187 -0.083811 -0.054152
4.02164 4.79926 6.28100 0.008815 -0.110565 -0.060009
3.42380 4.29903 13.93694 -0.006847 0.021080 -0.009332
4.47974 3.03892 4.31776 0.055910 -0.021766 -0.051193
4.31661 3.68215 11.26569 -0.447619 -0.669870 1.237359
2.11706 4.27240 4.55941 -0.071385 0.018463 -0.054809
1.87655 3.95436 12.04748 -0.003871 0.003589 -0.016306
2.55190 0.71329 8.35220 0.039908 0.001769 -0.028076
1.45817 0.71683 14.92191 0.011215 0.014267 -0.016150
0.08341 1.43866 7.87971 -0.018494 0.030077 -0.041875
8.73245 2.26807 15.42521 -0.020679 0.036037 -0.014003
0.44175 5.09899 2.57529 0.004558 -0.002363 -0.019402
0.63773 5.16482 10.10864 -0.230862 0.113631 -0.327768
2.95125 7.26048 6.28911 -0.024519 0.083720 -0.068629
3.59421 6.70154 13.10071 0.061342 -0.004969 -0.097853
1.56248 7.45987 2.50371 0.002032 -0.012832 -0.034005
1.35048 7.61258 9.66019 -0.017219 0.100070 0.107640
4.05657 9.69745 6.29069 0.017077 -0.062215 -0.043184
3.63667 9.20153 13.86421 -0.027567 0.042300 0.043492
4.59099 7.91576 4.35308 0.062043 0.008127 -0.044475
4.23281 8.50859 11.33557 0.360788 0.249844 -0.454015
2.22236 9.13945 4.50719 -0.068966 0.020673 -0.056591
1.76211 8.47966 12.18406 -0.099272 0.013256 -0.075544
2.64685 5.65476 8.40204 0.018834 0.022632 -0.050734
0.22681 6.28753 7.66557 0.012429 0.048060 -0.046271
9.03569 5.30161 15.89065 0.029618 -0.023753 -0.019924
5.38392 9.65427 2.45359 0.028570 -0.019232 -0.028871
5.55520 0.81078 10.34841 0.082955 -0.036061 0.239827
7.91224 1.92803 6.01403 -0.023720 0.063004 -0.028023
7.60013 1.96930 13.04183 -0.015403 -0.036217 0.014444
6.28554 2.33641 2.54176 -0.007006 -0.006020 -0.033739
6.36658 3.19261 9.61539 0.059141 -0.046562 0.204338
8.51294 4.36385 6.64820 -0.006482 -0.108274 -0.089725
8.92530 4.19550 13.73437 -0.007999 0.018444 -0.035236
9.44878 3.23774 4.36018 0.094125 -0.016936 -0.078711
9.16950 3.21020 11.41731 1.062129 -0.315945 -1.693763
6.92645 3.97821 4.56292 -0.072398 0.021437 -0.052340
6.82903 4.26435 12.05612 -0.020180 0.006593 -0.000367
7.34095 0.97883 8.43504 -0.100859 0.033171 0.067466
6.47850 1.02976 15.30476 0.008280 -0.034153 -0.035467
4.89956 1.84076 7.92183 0.039100 0.016942 0.054337
3.80980 1.48048 15.53262 -0.017386 -0.038233 -0.008971
5.34721 4.79373 2.48188 0.013762 0.008842 -0.047525
5.67529 5.67096 10.26805 -0.196116 0.021279 -0.318146
7.99725 6.80777 5.89551 -0.018830 0.076181 -0.069565
8.02235 7.01342 13.76207 0.010487 0.012118 0.017166
6.32564 7.19929 2.52386 0.009382 0.001525 -0.030833
6.26555 8.12359 9.63228 -0.016567 0.115592 -0.057503
8.61515 9.23336 6.60173 0.006551 -0.072829 -0.059840
8.57772 9.54226 13.93525 0.011578 0.062912 -0.027239
9.54610 8.16156 4.28925 0.094484 -0.005282 -0.074135
9.07397 8.10290 11.39116 -1.009598 0.252716 2.090211
7.02883 8.89158 4.49465 -0.085910 0.052761 -0.077076
6.69960 8.85055 12.16764 0.020099 0.020570 0.032264
7.51065 6.08997 8.43386 -0.001369 -0.015809 -0.028016
6.50071 5.68228 15.59379 0.029378 -0.034143 0.022548
5.01577 6.66898 7.83504 -0.034949 0.014471 -0.082361
3.91562 5.99472 15.73252 -0.050485 0.173364 0.137882
5.41037 3.36292 16.38271 0.059823 -0.008262 0.010987
5.26534 2.71117 13.73665 0.017895 -0.012565 -0.001391
8.15278 7.65710 16.39989 0.003712 -0.009920 -0.019388
1.17434 3.59344 15.75064 0.012484 0.020779 0.009388
1.52146 6.32343 14.58089 -0.011987 -0.009116 -0.015330
7.21280 4.41352 17.89450 0.165333 -0.077128 0.069739
4.91096 5.60219 17.92498 0.064738 -0.036087 -0.021402
0.95210 1.12076 2.52247 -0.001050 -0.003671 0.005020
1.89314 2.93082 1.70904 0.006769 -0.012133 0.018253
0.88183 5.99330 2.57623 -0.000607 -0.007564 0.010425
1.99364 7.70856 1.66965 0.001005 -0.009822 0.033770
5.71907 0.84666 2.54068 0.000957 -0.013154 -0.012679
6.66177 2.60193 1.68657 0.001491 -0.006281 0.023234
5.72170 5.71592 2.54705 0.005352 -0.006453 0.007819
6.71525 7.45201 1.67072 0.007531 -0.012681 0.030192
5.95620 2.26676 13.19396 0.010752 0.043212 0.001734
0.77817 0.16048 14.49443 -0.018173 -0.008353 -0.014282
7.52988 8.40126 16.33576 0.040318 0.011287 0.027591
1.43604 2.65062 15.78137 0.033214 -0.022472 0.007161
1.05163 6.02307 15.38334 -0.017113 0.023715 -0.042041
7.92818 5.06575 17.96443 0.100069 -0.038293 -0.009281
5.24974 5.56515 18.83543 0.008870 -0.037111 0.016385
3.59538 6.45882 16.52131 0.001155 -0.021730 -0.063811
-----------------------------------------------------------------------------------
total drift: 0.030783 -0.026773 0.069317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5172878215 eV
energy without entropy= -846.6662565986 energy(sigma->0) = -846.56694408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.981 0.498 2.108
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.997 0.511 2.140
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.531 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
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 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.504 2.086
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.904
29 0.622 0.952 0.471 2.045
30 0.624 0.970 0.491 2.085
31 0.618 0.942 0.465 2.025
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 2.972 0.006 4.214
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 1.238 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
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 2.995 0.006 4.241
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 2.983 0.007 4.230
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.997 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 2.953 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 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 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 0.006 4.199
77 1.231 3.006 0.005 4.241
78 1.242 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 2.962 0.004 4.194
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 2.952 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
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 2.985 0.010 4.235
95 1.228 3.002 0.004 4.234
96 1.247 2.976 0.011 4.233
97 1.244 2.952 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.244 2.960 0.010 4.215
100 1.244 2.956 0.011 4.211
101 1.248 2.945 0.011 4.204
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 0.155
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.154 0.006 0.000 0.161
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.14 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1101.522
User time (sec): 896.096
System time (sec): 205.426
Elapsed time (sec): 1101.753
Maximum memory used (kb): 946820.
Average memory used (kb): N/A
Minor page faults: 334767
Major page faults: 0
Voluntary context switches: 24336