iterations/neb0_image08_iter77_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 01:50:18
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 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 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 1.66 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 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.431 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 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.671- 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 1.66
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
0.302406280 0.089537780 0.609252940
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341551830 0.349340100 0.536871050
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314243370 0.597163940 0.613079080
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339211060 0.842188100 0.538542560
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809770000 0.124524850 0.617805660
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832654780 0.354224580 0.536221630
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813570140 0.660323910 0.654118990
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834462090 0.856819750 0.545539480
0.963724630 0.390174450 0.650773480
0.539723570 0.223800310 0.653261650
0.611454640 0.494401150 0.721263620
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303955740 0.187794880 0.552200080
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351264600 0.441156520 0.594897190
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192590160 0.405778370 0.514234980
0.261885800 0.073200270 0.356510000
0.149601090 0.073543920 0.636919730
0.008559350 0.147641230 0.336342060
0.896120300 0.232831640 0.658429610
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.368716610 0.687709970 0.559143250
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373212570 0.944223270 0.591804060
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180825290 0.870350030 0.520070040
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927318340 0.544147460 0.678279620
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.779899280 0.202139920 0.556709470
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915920780 0.430609500 0.586241200
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700810270 0.437637200 0.514603770
0.753356380 0.100451130 0.360046030
0.664791690 0.105687370 0.653278810
0.502812360 0.188906410 0.338139770
0.390886040 0.152008660 0.662993170
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823312420 0.719806800 0.587422700
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880261380 0.979340900 0.594829800
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687538380 0.908294170 0.519366710
0.770772090 0.624976230 0.359995680
0.667119570 0.583254670 0.665683470
0.514737690 0.684396840 0.334435130
0.401915980 0.615127020 0.671425690
0.555283460 0.345145490 0.699288220
0.540269920 0.278278170 0.586351480
0.836822520 0.785882400 0.700042720
0.120514580 0.368855050 0.672316900
0.156104000 0.648912800 0.622361940
0.740385140 0.452998730 0.763841820
0.503974120 0.574731950 0.765084810
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
0.611224890 0.232736500 0.563187990
0.079791730 0.016455710 0.618688870
0.772890340 0.862288100 0.697355760
0.147441110 0.272099490 0.673632920
0.107864590 0.618157450 0.656609900
0.813793360 0.519941180 0.766761160
0.538804090 0.571072430 0.803986130
0.368830330 0.662752730 0.705252510
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
0.30240628 0.08953778 0.60925294
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34155183 0.34934010 0.53687105
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31424337 0.59716394 0.61307908
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33921106 0.84218810 0.53854256
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80977000 0.12452485 0.61780566
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83265478 0.35422458 0.53622163
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81357014 0.66032391 0.65411899
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83446209 0.85681975 0.54553948
0.96372463 0.39017445 0.65077348
0.53972357 0.22380031 0.65326165
0.61145464 0.49440115 0.72126362
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30395574 0.18779488 0.55220008
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35126460 0.44115652 0.59489719
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19259016 0.40577837 0.51423498
0.26188580 0.07320027 0.35651000
0.14960109 0.07354392 0.63691973
0.00855935 0.14764123 0.33634206
0.89612030 0.23283164 0.65842961
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36871661 0.68770997 0.55914325
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37321257 0.94422327 0.59180406
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18082529 0.87035003 0.52007004
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92731834 0.54414746 0.67827962
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.77989928 0.20213992 0.55670947
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91592078 0.43060950 0.58624120
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70081027 0.43763720 0.51460377
0.75335638 0.10045113 0.36004603
0.66479169 0.10568737 0.65327881
0.50281236 0.18890641 0.33813977
0.39088604 0.15200866 0.66299317
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82331242 0.71980680 0.58742270
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88026138 0.97934090 0.59482980
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68753838 0.90829417 0.51936671
0.77077209 0.62497623 0.35999568
0.66711957 0.58325467 0.66568347
0.51473769 0.68439684 0.33443513
0.40191598 0.61512702 0.67142569
0.55528346 0.34514549 0.69928822
0.54026992 0.27827817 0.58635148
0.83682252 0.78588240 0.70004272
0.12051458 0.36885505 0.67231690
0.15610400 0.64891280 0.62236194
0.74038514 0.45299873 0.76384182
0.50397412 0.57473195 0.76508481
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
0.61122489 0.23273650 0.56318799
0.07979173 0.01645571 0.61868887
0.77289034 0.86228810 0.69735576
0.14744111 0.27209949 0.67363292
0.10786459 0.61815745 0.65660990
0.81379336 0.51994118 0.76676116
0.53880409 0.57107243 0.80398613
0.36883033 0.66275273 0.70525251
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94674356 0.87248478 14.27338292
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32819033 3.40408172 12.57764316
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06208796 5.81895652 14.36302050
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30538112 8.20655035 12.61680276
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89065801 1.21340999 14.47375330
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11365463 3.45167766 12.56242876
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92768779 6.43440748 15.32449038
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13126563 8.34912583 12.78072436
9.39084119 3.80198470 15.24611284
5.25923918 2.18078184 15.30440489
5.95820968 4.81760301 16.89753329
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96184200 1.82993341 12.93676677
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42283467 4.29877030 13.93706100
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87666015 3.95403429 12.04733256
2.55189904 0.71328685 8.35220220
1.45776089 0.71663549 14.92155162
0.08340505 1.43866339 7.87971415
8.73208296 2.26878601 15.42547821
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59289264 6.70126601 13.09942914
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63670271 9.20081369 13.86459614
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76201949 8.48096920 12.18403447
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03608665 5.30234698 15.89051789
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.59958815 1.96971607 13.04241132
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92502517 4.19599676 13.73427124
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82891953 4.26447692 12.05597245
7.34094564 0.97882796 8.43504318
6.47794296 1.02985155 15.30480691
4.89956454 1.84076451 7.92183033
3.80891866 1.48122103 15.53239183
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02261968 7.01402780 13.76195104
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57754857 9.54301112 13.93548221
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69959399 8.85070905 12.16755708
7.51064989 6.08996838 8.43386359
6.50062657 5.68342015 15.59541932
5.01576877 6.66898182 7.83503921
3.91639792 5.99399452 15.72994621
5.41085972 3.36320810 16.38270065
5.26456299 2.71163154 13.73685484
8.15426642 7.65788959 16.40037683
1.17433263 3.59424164 15.75082519
1.52112733 6.32321398 14.58049637
7.21454973 4.41416458 17.89504173
4.91088510 5.60037204 17.92416210
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
5.95597092 2.26785893 13.19418801
0.77751615 0.16034970 14.49444487
7.53129080 8.40241118 16.33742759
1.43671336 2.65142450 15.78165649
1.05106708 6.02352400 15.38284662
7.92986291 5.06647324 17.96343509
5.25027947 5.56471250 18.83552978
3.59400076 6.45807468 16.52243012
--------------------------------------------------------------------------------------------------------
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) : 0.4236929E+04 (-0.2386349E+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 = 46087.71618738
-Hartree energ DENC = -76193.41502319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97774650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00851608
eigenvalues EBANDS = -1930.40091949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.92939151 eV
energy without entropy = 4236.93790759 energy(sigma->0) = 4236.93223020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666928E+04 (-0.4568367E+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 = 46087.71618738
-Hartree energ DENC = -76193.41502319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97774650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167729
eigenvalues EBANDS = -6597.34925593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.99875155 eV
energy without entropy = -430.01042885 energy(sigma->0) = -430.00264398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130071E+03 (-0.5108620E+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 = 46087.71618738
-Hartree energ DENC = -76193.41502319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97774650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18613507
eigenvalues EBANDS = -7110.53083336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.00587120 eV
energy without entropy = -943.19200627 energy(sigma->0) = -943.06791622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217275E+02 (-0.1212793E+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 = 46087.71618738
-Hartree energ DENC = -76193.41502319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97774650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18942544
eigenvalues EBANDS = -7122.70687347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17862094 eV
energy without entropy = -955.36804639 energy(sigma->0) = -955.24176276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3993245E+00 (-0.3988010E+00)
number of electron 560.0000450 magnetization
augmentation part 51.8854213 magnetization
Broyden mixing:
rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01
rms(prec ) = 0.84378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -76193.41502319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97774650
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18925293
eigenvalues EBANDS = -7123.10602544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57794542 eV
energy without entropy = -955.76719835 energy(sigma->0) = -955.64102973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080139E+03 (-0.4716857E+02)
number of electron 560.0000379 magnetization
augmentation part 42.2464533 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37596E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -77517.46980334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82895941
PAW double counting = 45902.22133949 -45505.59218100
entropy T*S EENTRO = 0.06241684
eigenvalues EBANDS = -5751.04817323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56408345 eV
energy without entropy = -847.62650029 energy(sigma->0) = -847.58488907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5624640E+00 (-0.1477640E+01)
number of electron 560.0000378 magnetization
augmentation part 41.5619031 magnetization
Broyden mixing:
rms(total) = 0.14759E+01 rms(broyden)= 0.14757E+01
rms(prec ) = 0.15055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
1.2846 1.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -77736.15094028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98302094
PAW double counting = 65517.72666412 -65120.77878608
entropy T*S EENTRO = 0.09489162
eigenvalues EBANDS = -5543.30982815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00161945 eV
energy without entropy = -847.09651108 energy(sigma->0) = -847.03324999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3387334E+00 (-0.1546077E+00)
number of electron 560.0000381 magnetization
augmentation part 41.7824791 magnetization
Broyden mixing:
rms(total) = 0.60131E+00 rms(broyden)= 0.60124E+00
rms(prec ) = 0.62045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
1.0778 1.0778 2.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -77849.25717388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02321492
PAW double counting = 75851.69276448 -75454.77134857
entropy T*S EENTRO = 0.04596293
eigenvalues EBANDS = -5433.82966429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66288604 eV
energy without entropy = -846.70884897 energy(sigma->0) = -846.67820702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.9203265E-01 (-0.7486155E-01)
number of electron 560.0000379 magnetization
augmentation part 41.7015945 magnetization
Broyden mixing:
rms(total) = 0.14379E+00 rms(broyden)= 0.14351E+00
rms(prec ) = 0.16017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
2.4666 1.1246 1.1246 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -77973.11904243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32149290
PAW double counting = 82905.77186747 -82509.41869851
entropy T*S EENTRO = 0.08420001
eigenvalues EBANDS = -5314.64403121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57085340 eV
energy without entropy = -846.65505341 energy(sigma->0) = -846.59892007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.4030818E-01 (-0.2008828E-01)
number of electron 560.0000381 magnetization
augmentation part 41.6761316 magnetization
Broyden mixing:
rms(total) = 0.12511E+00 rms(broyden)= 0.12469E+00
rms(prec ) = 0.14006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
2.5283 1.1397 1.1397 0.7235 0.7235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -77996.20621770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14247340
PAW double counting = 83121.42608445 -82725.07012566
entropy T*S EENTRO = 0.12828400
eigenvalues EBANDS = -5292.38440210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53054522 eV
energy without entropy = -846.65882922 energy(sigma->0) = -846.57330655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.3176229E-03 (-0.1324724E-01)
number of electron 560.0000378 magnetization
augmentation part 41.6752525 magnetization
Broyden mixing:
rms(total) = 0.92401E-01 rms(broyden)= 0.91724E-01
rms(prec ) = 0.11295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
2.5469 1.4827 1.0324 0.9465 0.9465 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78010.03694630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36052642
PAW double counting = 83170.03984934 -82773.65731591
entropy T*S EENTRO = 0.12888932
eigenvalues EBANDS = -5278.79858884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53022760 eV
energy without entropy = -846.65911692 energy(sigma->0) = -846.57319070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.1027647E-01 (-0.1004442E-01)
number of electron 560.0000379 magnetization
augmentation part 41.6752653 magnetization
Broyden mixing:
rms(total) = 0.94437E-01 rms(broyden)= 0.93764E-01
rms(prec ) = 0.11127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.5523 1.4501 1.0424 0.8691 0.8691 0.5367 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78021.40425538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53236232
PAW double counting = 82880.69692538 -82484.24624194
entropy T*S EENTRO = 0.13332223
eigenvalues EBANDS = -5267.66542211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51995113 eV
energy without entropy = -846.65327336 energy(sigma->0) = -846.56439187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.1105517E-01 (-0.4865899E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6711940 magnetization
Broyden mixing:
rms(total) = 0.40381E-01 rms(broyden)= 0.40041E-01
rms(prec ) = 0.51064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.5513 1.8573 0.9462 0.9462 0.9501 0.6381 0.6381 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78026.52744969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57070349
PAW double counting = 82863.07907021 -82466.62276181
entropy T*S EENTRO = 0.13902894
eigenvalues EBANDS = -5262.58084546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50889596 eV
energy without entropy = -846.64792490 energy(sigma->0) = -846.55523894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2369990E-02 (-0.1844277E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6729122 magnetization
Broyden mixing:
rms(total) = 0.38436E-01 rms(broyden)= 0.38275E-01
rms(prec ) = 0.51306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.5521 2.0922 0.9851 0.9851 0.9008 0.7328 0.5861 0.5861 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78039.24504059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66332478
PAW double counting = 82637.64750260 -82241.13506573
entropy T*S EENTRO = 0.14268885
eigenvalues EBANDS = -5250.01329425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50652597 eV
energy without entropy = -846.64921482 energy(sigma->0) = -846.55408892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.2471766E-02 (-0.1038554E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6718988 magnetization
Broyden mixing:
rms(total) = 0.25652E-01 rms(broyden)= 0.25505E-01
rms(prec ) = 0.35353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
2.5619 2.5619 1.0586 1.0586 0.9310 0.9310 0.5635 0.5635 0.3923 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78048.15439941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72209864
PAW double counting = 82537.19431677 -82140.65587798
entropy T*S EENTRO = 0.14351474
eigenvalues EBANDS = -5241.18706534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50405420 eV
energy without entropy = -846.64756894 energy(sigma->0) = -846.55189245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.5197012E-03 (-0.7838227E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6719071 magnetization
Broyden mixing:
rms(total) = 0.32637E-01 rms(broyden)= 0.32478E-01
rms(prec ) = 0.44519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
2.6247 2.5131 1.0786 1.0786 0.9303 0.9303 0.7011 0.5635 0.5635 0.3133
0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78058.31681333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77462808
PAW double counting = 82435.55222144 -82038.98756085
entropy T*S EENTRO = 0.14691787
eigenvalues EBANDS = -5231.10732549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50457390 eV
energy without entropy = -846.65149178 energy(sigma->0) = -846.55354653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.7991452E-03 (-0.5149852E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6721708 magnetization
Broyden mixing:
rms(total) = 0.11559E-01 rms(broyden)= 0.11284E-01
rms(prec ) = 0.18241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
2.7809 2.4830 1.1830 1.1830 1.0269 1.0269 0.9342 0.5936 0.5936 0.5079
0.3075 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78064.50950257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80149088
PAW double counting = 82444.24710758 -82047.67609641
entropy T*S EENTRO = 0.14672950
eigenvalues EBANDS = -5224.94686212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50377476 eV
energy without entropy = -846.65050426 energy(sigma->0) = -846.55268459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.2318071E-02 (-0.2606368E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6721176 magnetization
Broyden mixing:
rms(total) = 0.12608E-01 rms(broyden)= 0.12573E-01
rms(prec ) = 0.16995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
3.0834 2.5722 1.1947 1.1947 1.2195 1.2195 0.7673 0.7673 0.5555 0.5555
0.4595 0.3106 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78073.66839210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83584993
PAW double counting = 82455.14923303 -82058.57082303
entropy T*S EENTRO = 0.14751693
eigenvalues EBANDS = -5215.83283596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50609283 eV
energy without entropy = -846.65360976 energy(sigma->0) = -846.55526514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2638898E-02 (-0.2098581E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6716496 magnetization
Broyden mixing:
rms(total) = 0.88795E-02 rms(broyden)= 0.88147E-02
rms(prec ) = 0.12526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
3.5163 2.5888 1.9420 1.0865 1.0865 1.0614 0.8082 0.8082 0.5969 0.5969
0.6156 0.4811 0.3107 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78081.69765925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86217821
PAW double counting = 82448.02277680 -82051.43849393
entropy T*S EENTRO = 0.14911099
eigenvalues EBANDS = -5207.84000292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50873173 eV
energy without entropy = -846.65784271 energy(sigma->0) = -846.55843539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3157334E-02 (-0.8940002E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6713520 magnetization
Broyden mixing:
rms(total) = 0.52002E-02 rms(broyden)= 0.51294E-02
rms(prec ) = 0.72639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
4.4693 2.6563 2.4480 1.1751 1.1751 1.0806 1.0806 0.8654 0.6961 0.6961
0.5542 0.5542 0.4827 0.3110 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78088.10604921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87714146
PAW double counting = 82474.12054099 -82077.53813814
entropy T*S EENTRO = 0.14943141
eigenvalues EBANDS = -5201.44817396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51188906 eV
energy without entropy = -846.66132047 energy(sigma->0) = -846.56169953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2920172E-02 (-0.6239399E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6707687 magnetization
Broyden mixing:
rms(total) = 0.57153E-02 rms(broyden)= 0.57008E-02
rms(prec ) = 0.69905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
5.4044 2.6423 2.3255 1.3757 1.0746 1.0746 0.9636 0.9636 0.7963 0.7963
0.6167 0.6167 0.5430 0.5006 0.3112 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78093.29352376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88831771
PAW double counting = 82500.81172829 -82104.23415162
entropy T*S EENTRO = 0.14995595
eigenvalues EBANDS = -5196.27049418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51480923 eV
energy without entropy = -846.66476518 energy(sigma->0) = -846.56479455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.9425522E-03 (-0.2190844E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6706236 magnetization
Broyden mixing:
rms(total) = 0.30095E-02 rms(broyden)= 0.29813E-02
rms(prec ) = 0.36009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
5.5755 2.6683 2.3169 1.5841 1.0873 1.0873 1.0218 1.0218 0.8344 0.8344
0.6235 0.6235 0.5140 0.5140 0.4657 0.3111 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78094.66427551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89015087
PAW double counting = 82495.06755386 -82098.49007524
entropy T*S EENTRO = 0.14996868
eigenvalues EBANDS = -5194.90243282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51575179 eV
energy without entropy = -846.66572047 energy(sigma->0) = -846.56574135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3516896E-03 (-0.7957660E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6705484 magnetization
Broyden mixing:
rms(total) = 0.23569E-02 rms(broyden)= 0.23515E-02
rms(prec ) = 0.28167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
5.7578 2.7194 2.4571 1.5847 1.1723 1.1723 1.0065 1.0065 0.7828 0.7828
0.6893 0.6893 0.6632 0.5912 0.5912 0.4850 0.3111 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78094.87943954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88862222
PAW double counting = 82496.64102100 -82100.06401417
entropy T*S EENTRO = 0.14976785
eigenvalues EBANDS = -5194.68541920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51610347 eV
energy without entropy = -846.66587132 energy(sigma->0) = -846.56602609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.4782259E-03 (-0.4292139E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6708746 magnetization
Broyden mixing:
rms(total) = 0.12321E-02 rms(broyden)= 0.12238E-02
rms(prec ) = 0.14930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
6.6170 2.8411 2.4133 2.3262 1.1334 1.1334 1.0653 1.0653 0.8011 0.8011
0.8507 0.8507 0.6835 0.6835 0.5570 0.5570 0.4816 0.3111 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78095.16279943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88557862
PAW double counting = 82501.72306678 -82105.14699412
entropy T*S EENTRO = 0.14956345
eigenvalues EBANDS = -5194.39835537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51658170 eV
energy without entropy = -846.66614515 energy(sigma->0) = -846.56643618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3153929E-03 (-0.2030632E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6707848 magnetization
Broyden mixing:
rms(total) = 0.69351E-03 rms(broyden)= 0.69208E-03
rms(prec ) = 0.87281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
6.9952 3.0147 2.6165 2.2008 1.4739 1.0848 1.0848 1.0934 1.0934 0.8180
0.8180 0.7273 0.7273 0.7019 0.7019 0.5615 0.5615 0.4819 0.3111 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78095.56620137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88588675
PAW double counting = 82500.61837897 -82104.04277985
entropy T*S EENTRO = 0.14953873
eigenvalues EBANDS = -5193.99507870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51689709 eV
energy without entropy = -846.66643582 energy(sigma->0) = -846.56674334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1386151E-03 (-0.7730873E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6707669 magnetization
Broyden mixing:
rms(total) = 0.46501E-03 rms(broyden)= 0.46402E-03
rms(prec ) = 0.57557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
7.3828 3.3505 2.6019 2.2042 1.9287 1.1961 1.0909 1.0909 1.0289 0.7894
0.7894 0.7508 0.7508 0.7599 0.7599 0.7350 0.5640 0.5640 0.4821 0.3111
0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78095.69308711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88623757
PAW double counting = 82500.72570224 -82104.15013552
entropy T*S EENTRO = 0.14946782
eigenvalues EBANDS = -5193.86857909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51703571 eV
energy without entropy = -846.66650353 energy(sigma->0) = -846.56685832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7690872E-04 (-0.5291879E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6707585 magnetization
Broyden mixing:
rms(total) = 0.23974E-03 rms(broyden)= 0.23907E-03
rms(prec ) = 0.29849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
7.6445 3.5674 2.5288 2.5288 1.9354 1.0468 1.0468 1.1181 1.1181 1.0829
1.0829 0.7916 0.7916 0.7236 0.7236 0.6820 0.6820 0.5637 0.5637 0.4821
0.3111 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78095.73931933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88617499
PAW double counting = 82499.78745741 -82103.21166660
entropy T*S EENTRO = 0.14943358
eigenvalues EBANDS = -5193.82255103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51711262 eV
energy without entropy = -846.66654620 energy(sigma->0) = -846.56692381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2385052E-04 (-0.2371303E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6707715 magnetization
Broyden mixing:
rms(total) = 0.20989E-03 rms(broyden)= 0.20975E-03
rms(prec ) = 0.24188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
7.6526 3.6350 2.5649 2.5649 2.3988 1.3593 1.3593 1.0564 1.0564 1.0720
1.0720 0.7960 0.7960 0.7603 0.7603 0.6828 0.6828 0.6210 0.5631 0.5631
0.4822 0.3111 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78095.75057347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88613398
PAW double counting = 82499.14923486 -82102.57323259
entropy T*S EENTRO = 0.14940589
eigenvalues EBANDS = -5193.81146351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51713647 eV
energy without entropy = -846.66654236 energy(sigma->0) = -846.56693843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1065158E-04 (-0.1276373E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6707795 magnetization
Broyden mixing:
rms(total) = 0.18483E-03 rms(broyden)= 0.18436E-03
rms(prec ) = 0.22601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
8.0197 4.6865 2.7462 2.4945 2.4945 1.6135 1.0790 1.0790 1.1501 1.1501
0.9772 0.9772 0.7866 0.7866 0.9254 0.7253 0.7253 0.6998 0.6998 0.5640
0.5640 0.4821 0.3111 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78095.73734977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88610123
PAW double counting = 82499.06846597 -82102.49236136
entropy T*S EENTRO = 0.14937293
eigenvalues EBANDS = -5193.82473449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51714712 eV
energy without entropy = -846.66652005 energy(sigma->0) = -846.56693810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5074733E-05 (-0.7912671E-07)
number of electron 560.0000379 magnetization
augmentation part 41.6707795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.71618738
-Hartree energ DENC = -78095.74196652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88626291
PAW double counting = 82498.94138412 -82102.36524443
entropy T*S EENTRO = 0.14935286
eigenvalues EBANDS = -5193.82029951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51715219 eV
energy without entropy = -846.66650506 energy(sigma->0) = -846.56693648
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.0999 2 -90.1174 3 -90.1587 4 -89.9204 5 -89.9616
6 -90.1088 7 -90.2562 8 -90.0552 9 -90.0693 10 -89.6118
11 -89.9203 12 -90.2297 13 -90.1065 14 -90.0301 15 -90.2279
16 -90.0783 17 -90.9837 18 -89.9240 19 -90.2002 20 -90.0757
21 -90.2667 22 -90.0161 23 -89.9998 24 -90.5212 25 -89.9253
26 -90.3363 27 -90.0879 28 -91.1056 29 -90.6292 30 -90.4504
31 -90.1649 32 -75.4747 33 -76.0823 34 -75.9913 35 -76.0111
36 -76.4671 37 -75.9601 38 -75.9840 39 -75.6408 40 -75.9890
41 -76.1456 42 -76.0096 43 -75.7309 44 -75.9803 45 -76.2338
46 -75.9579 47 -76.4861 48 -75.4568 49 -75.9424 50 -75.9447
51 -75.8906 52 -76.4542 53 -76.0852 54 -76.0023 55 -76.1129
56 -75.9959 57 -76.0928 58 -76.0056 59 -76.1766 60 -75.9447
61 -75.9124 62 -76.3385 63 -75.4629 64 -76.2690 65 -75.9515
66 -76.7254 67 -76.4991 68 -76.2129 69 -75.9482 70 -76.3887
71 -76.0075 72 -76.2086 73 -76.0011 74 -76.3486 75 -76.0216
76 -76.5164 77 -76.0711 78 -76.2015 79 -75.4605 80 -75.8835
81 -75.9310 82 -76.3662 83 -76.5046 84 -75.9926 85 -75.9827
86 -76.7169 87 -76.0179 88 -76.3279 89 -76.0139 90 -76.2678
91 -75.9498 92 -75.9657 93 -75.9647 94 -75.7582 95 -76.2798
96 -76.2862 97 -76.1441 98 -76.1746 99 -75.7310 100 -75.7231
101 -75.9814 102 -38.9535 103 -40.6968 104 -38.9668 105 -40.6766
106 -38.9354 107 -40.7225 108 -38.9534 109 -40.7300 110 -40.2373
111 -40.2215 112 -40.4168 113 -40.0582 114 -39.8337 115 -40.0720
116 -40.2348 117 -39.9237
E-fermi : -2.3057 XC(G=0): -6.1298 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2029 2.00000
2 -21.6885 2.00000
3 -21.6324 2.00000
4 -21.5291 2.00000
5 -21.4957 2.00000
6 -21.3844 2.00000
7 -21.3764 2.00000
8 -21.3463 2.00000
9 -21.3141 2.00000
10 -21.2823 2.00000
11 -21.2723 2.00000
12 -21.2549 2.00000
13 -21.1805 2.00000
14 -21.1071 2.00000
15 -21.0209 2.00000
16 -20.9685 2.00000
17 -20.9318 2.00000
18 -20.9177 2.00000
19 -20.8238 2.00000
20 -20.8179 2.00000
21 -20.7744 2.00000
22 -20.7672 2.00000
23 -20.7483 2.00000
24 -20.6970 2.00000
25 -20.5878 2.00000
26 -20.5222 2.00000
27 -20.4541 2.00000
28 -20.4080 2.00000
29 -20.3530 2.00000
30 -20.3298 2.00000
31 -20.3085 2.00000
32 -20.2795 2.00000
33 -20.2382 2.00000
34 -20.1862 2.00000
35 -20.1765 2.00000
36 -20.1167 2.00000
37 -20.1034 2.00000
38 -20.0732 2.00000
39 -20.0543 2.00000
40 -20.0301 2.00000
41 -19.9855 2.00000
42 -19.9406 2.00000
43 -19.9219 2.00000
44 -19.9161 2.00000
45 -19.8826 2.00000
46 -19.8442 2.00000
47 -19.8346 2.00000
48 -19.8091 2.00000
49 -19.7767 2.00000
50 -19.7447 2.00000
51 -19.7387 2.00000
52 -19.7313 2.00000
53 -19.7085 2.00000
54 -19.6882 2.00000
55 -19.6711 2.00000
56 -19.6678 2.00000
57 -19.6656 2.00000
58 -19.6594 2.00000
59 -19.6394 2.00000
60 -19.6378 2.00000
61 -19.6325 2.00000
62 -19.6204 2.00000
63 -19.6176 2.00000
64 -19.6050 2.00000
65 -19.5858 2.00000
66 -19.5713 2.00000
67 -19.5625 2.00000
68 -19.5516 2.00000
69 -19.5452 2.00000
70 -19.4064 2.00000
71 -11.5364 2.00000
72 -11.1044 2.00000
73 -11.0194 2.00000
74 -10.7710 2.00000
75 -10.7664 2.00000
76 -10.7228 2.00000
77 -10.7035 2.00000
78 -10.6675 2.00000
79 -10.6264 2.00000
80 -10.5071 2.00000
81 -10.3389 2.00000
82 -9.9661 2.00000
83 -9.9505 2.00000
84 -9.8908 2.00000
85 -9.7798 2.00000
86 -9.7713 2.00000
87 -9.7490 2.00000
88 -9.6923 2.00000
89 -9.6849 2.00000
90 -9.5921 2.00000
91 -9.5600 2.00000
92 -9.2541 2.00000
93 -9.0051 2.00000
94 -8.8996 2.00000
95 -8.8701 2.00000
96 -8.7961 2.00000
97 -8.7421 2.00000
98 -8.7256 2.00000
99 -8.6318 2.00000
100 -8.6002 2.00000
101 -8.5622 2.00000
102 -8.5089 2.00000
103 -8.4234 2.00000
104 -8.3246 2.00000
105 -8.2951 2.00000
106 -8.2418 2.00000
107 -8.1471 2.00000
108 -8.1126 2.00000
109 -8.0237 2.00000
110 -8.0158 2.00000
111 -8.0107 2.00000
112 -7.9862 2.00000
113 -7.9070 2.00000
114 -7.8851 2.00000
115 -7.8777 2.00000
116 -7.8380 2.00000
117 -7.8189 2.00000
118 -7.8018 2.00000
119 -7.7549 2.00000
120 -7.7235 2.00000
121 -7.6974 2.00000
122 -7.6573 2.00000
123 -7.6552 2.00000
124 -7.6098 2.00000
125 -7.5649 2.00000
126 -7.5383 2.00000
127 -7.5161 2.00000
128 -7.4781 2.00000
129 -7.4582 2.00000
130 -7.4291 2.00000
131 -7.4045 2.00000
132 -7.3876 2.00000
133 -7.3405 2.00000
134 -7.3388 2.00000
135 -7.3315 2.00000
136 -7.2500 2.00000
137 -7.2027 2.00000
138 -7.1825 2.00000
139 -6.9829 2.00000
140 -6.9093 2.00000
141 -6.7256 2.00000
142 -6.3653 2.00000
143 -6.0446 2.00000
144 -5.8192 2.00000
145 -5.7374 2.00000
146 -5.6708 2.00000
147 -5.6596 2.00000
148 -5.5812 2.00000
149 -5.5033 2.00000
150 -5.4756 2.00000
151 -5.4338 2.00000
152 -5.4125 2.00000
153 -5.3835 2.00000
154 -5.3479 2.00000
155 -5.3321 2.00000
156 -5.2848 2.00000
157 -5.2766 2.00000
158 -5.2735 2.00000
159 -5.2444 2.00000
160 -5.2156 2.00000
161 -5.2090 2.00000
162 -5.1621 2.00000
163 -5.1388 2.00000
164 -5.1266 2.00000
165 -5.1061 2.00000
166 -5.0959 2.00000
167 -5.0404 2.00000
168 -4.9978 2.00000
169 -4.9607 2.00000
170 -4.9328 2.00000
171 -4.9176 2.00000
172 -4.9042 2.00000
173 -4.8858 2.00000
174 -4.8395 2.00000
175 -4.8258 2.00000
176 -4.8158 2.00000
177 -4.7867 2.00000
178 -4.7616 2.00000
179 -4.7117 2.00000
180 -4.6982 2.00000
181 -4.6736 2.00000
182 -4.6486 2.00000
183 -4.6413 2.00000
184 -4.6186 2.00000
185 -4.5851 2.00000
186 -4.5634 2.00000
187 -4.5506 2.00000
188 -4.5392 2.00000
189 -4.5354 2.00000
190 -4.5167 2.00000
191 -4.4980 2.00000
192 -4.4502 2.00000
193 -4.4311 2.00000
194 -4.4174 2.00000
195 -4.4005 2.00000
196 -4.3925 2.00000
197 -4.3493 2.00000
198 -4.3362 2.00000
199 -4.3252 2.00000
200 -4.2747 2.00000
201 -4.2479 2.00000
202 -4.2136 2.00000
203 -4.1911 2.00000
204 -4.1625 2.00000
205 -4.1458 2.00000
206 -4.1334 2.00000
207 -4.1137 2.00000
208 -4.0813 2.00000
209 -4.0720 2.00000
210 -4.0532 2.00000
211 -4.0455 2.00000
212 -4.0234 2.00000
213 -3.9787 2.00000
214 -3.9144 2.00000
215 -3.8929 2.00000
216 -3.8723 2.00000
217 -3.8528 2.00000
218 -3.8075 2.00000
219 -3.7903 2.00000
220 -3.7735 2.00000
221 -3.7595 2.00000
222 -3.7442 2.00000
223 -3.7206 2.00000
224 -3.6803 2.00000
225 -3.6629 2.00000
226 -3.6303 2.00000
227 -3.6223 2.00000
228 -3.6017 2.00000
229 -3.5830 2.00000
230 -3.5757 2.00000
231 -3.5594 2.00000
232 -3.5550 2.00000
233 -3.5404 2.00000
234 -3.4870 2.00000
235 -3.4855 2.00000
236 -3.4264 2.00000
237 -3.4188 2.00000
238 -3.4064 2.00000
239 -3.3873 2.00000
240 -3.3672 2.00000
241 -3.3623 2.00000
242 -3.3233 2.00000
243 -3.2965 2.00000
244 -3.2800 2.00000
245 -3.2563 2.00000
246 -3.2158 2.00000
247 -3.1901 2.00000
248 -3.1701 2.00000
249 -3.1599 2.00000
250 -3.1511 2.00000
251 -3.1259 2.00000
252 -3.1073 2.00000
253 -3.0808 2.00000
254 -3.0551 2.00000
255 -3.0270 2.00000
256 -3.0058 2.00001
257 -2.9954 2.00001
258 -2.9630 2.00003
259 -2.9607 2.00004
260 -2.9429 2.00006
261 -2.9404 2.00007
262 -2.9016 2.00021
263 -2.8828 2.00035
264 -2.8568 2.00069
265 -2.8532 2.00075
266 -2.7954 2.00291
267 -2.7516 2.00712
268 -2.7225 2.01208
269 -2.7000 2.01754
270 -2.6620 2.03031
271 -2.6534 2.03380
272 -2.5893 2.06221
273 -2.5492 2.07090
274 -2.5399 2.06994
275 -2.5030 2.04735
276 -2.4877 2.02616
277 -2.4586 1.96079
278 -2.4387 1.89381
279 -2.4084 1.75449
280 -2.3961 1.68483
281 2.6767 -0.00000
282 3.1137 0.00000
283 3.6581 0.00000
284 4.0464 0.00000
285 4.3718 0.00000
286 4.3942 0.00000
287 4.4862 0.00000
288 4.5754 0.00000
289 4.6572 0.00000
290 4.8470 0.00000
291 4.9629 0.00000
292 5.0755 0.00000
293 5.1085 0.00000
294 5.2883 0.00000
295 5.2994 0.00000
296 5.3732 0.00000
297 5.3943 0.00000
298 5.4470 0.00000
299 5.5275 0.00000
300 5.5433 0.00000
301 5.5847 0.00000
302 5.7210 0.00000
303 5.7767 0.00000
304 5.8346 0.00000
305 5.8651 0.00000
306 5.9492 0.00000
307 6.0250 0.00000
308 6.1133 0.00000
309 6.1531 0.00000
310 6.2294 0.00000
311 6.2552 0.00000
312 6.2798 0.00000
313 6.3372 0.00000
314 6.3772 0.00000
315 6.4227 0.00000
316 6.4454 0.00000
317 6.4784 0.00000
318 6.4994 0.00000
319 6.5589 0.00000
320 6.5622 0.00000
321 6.6131 0.00000
322 6.6274 0.00000
323 6.6449 0.00000
324 6.7016 0.00000
325 6.7043 0.00000
326 6.7697 0.00000
327 6.7929 0.00000
328 6.8062 0.00000
329 6.8609 0.00000
330 6.8894 0.00000
331 6.9212 0.00000
332 6.9347 0.00000
333 6.9487 0.00000
334 7.0018 0.00000
335 7.0278 0.00000
336 7.0534 0.00000
337 7.0904 0.00000
338 7.1035 0.00000
339 7.1222 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1832 2.00000
2 -21.7312 2.00000
3 -21.5947 2.00000
4 -21.5322 2.00000
5 -21.4608 2.00000
6 -21.4424 2.00000
7 -21.4071 2.00000
8 -21.3380 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57524.87910 57534.37646-68971.72794 29.19883 290.16227 -180.54249
Hartree 67633.72598 67296.70819-56834.66256 38.26894 283.82435 -69.61911
E(xc) -2611.21894 -2609.35156 -2610.89881 0.85940 -0.11263 -0.45530
Local ************************117917.18481 -42.33505 -576.36758 208.42556
n-local -802.31640 -795.00079 -778.47008 -8.68084 -0.93834 -2.83473
augment 337.03772 331.15030 328.68021 -0.49230 0.29208 2.92055
Kinetic 10560.40712 10465.87577 10424.93336 -9.96957 3.05189 44.45615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2305066 -25.3683692 -41.3638077 6.8494063 -0.0879639 2.3506216
in kB -10.9696450 -18.2713557 -29.7919365 4.9332276 -0.0633553 1.6930155
external PRESSURE = -19.6776458 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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0.105E+02 0.631E+02 -.126E+03 -.147E+02 -.789E+02 0.112E+03 0.533E+01 0.155E+02 0.123E+02 -.365E-03 -.203E-03 0.272E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.528E-03 -.251E-03 0.144E-03
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0.184E+02 0.217E+03 -.898E+03 -.245E+02 -.240E+03 0.913E+03 0.611E+01 0.230E+02 -.155E+02 0.186E-03 0.753E-04 0.347E-03
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0.790E+02 0.122E+03 -.991E+03 -.919E+02 -.125E+03 0.102E+04 0.128E+02 0.242E+01 -.286E+02 0.200E-03 0.696E-04 0.529E-03
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0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.353E-03 0.170E-04 0.273E-03
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0.491E+02 0.630E+02 -.183E+03 -.633E+02 -.764E+02 0.167E+03 0.132E+02 0.136E+02 0.173E+02 -.329E-03 0.253E-03 0.254E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.619E-03 0.275E-03 0.147E-03
0.258E+02 0.159E+02 -.390E+03 -.359E+02 -.941E+01 0.402E+03 0.102E+02 -.642E+01 -.122E+02 0.468E-04 0.163E-03 0.988E-04
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0.739E+02 -.116E+03 -.650E+03 -.930E+02 0.118E+03 0.631E+03 0.191E+02 -.175E+01 0.191E+02 0.420E-03 -.249E-03 0.641E-03
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.245E-03 0.120E-03 0.997E-04
0.265E+02 -.137E+03 -.838E+03 0.345E+01 0.122E+03 0.835E+03 -.301E+02 0.148E+02 0.365E+01 0.751E-04 -.145E-03 0.731E-03
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0.469E+01 -.165E+02 -.503E+03 -.253E+02 0.419E+02 0.496E+03 0.206E+02 -.254E+02 0.728E+01 0.420E-03 -.270E-03 0.289E-03
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0.766E+02 -.149E+03 -.683E+03 -.896E+02 0.171E+03 0.656E+03 0.129E+02 -.218E+02 0.272E+02 -.260E-03 0.383E-04 0.497E-03
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-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.269E-04 0.177E-04 -.198E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.417E-04 0.343E-04 0.218E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.457E-04 -.571E-04 0.487E-04
-.169E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.508E-04 -.138E-04 0.763E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.463E-04 0.272E-04 0.523E-04
-.296E+02 0.409E+02 -.295E+02 0.350E+02 -.443E+02 0.251E+02 -.537E+01 0.340E+01 0.448E+01 0.478E-04 -.343E-04 0.153E-04
0.459E+02 0.541E+02 -.947E+02 -.517E+02 -.588E+02 0.913E+02 0.580E+01 0.464E+01 0.337E+01 -.696E-04 0.114E-04 0.408E-04
0.503E+02 -.746E+02 -.148E+03 -.554E+02 0.810E+02 0.147E+03 0.518E+01 -.642E+01 0.309E+00 0.126E-04 0.952E-05 0.310E-04
-.259E+02 0.753E+02 -.160E+03 0.283E+02 -.831E+02 0.161E+03 -.236E+01 0.780E+01 -.372E+00 -.384E-04 -.125E-04 0.129E-03
0.233E+02 -.672E+01 -.197E+03 -.274E+02 0.438E+01 0.204E+03 0.409E+01 0.236E+01 -.661E+01 -.461E-04 -.167E-04 0.892E-04
-.769E+02 -.538E+02 -.157E+03 0.833E+02 0.592E+02 0.157E+03 -.628E+01 -.542E+01 -.710E+00 -.125E-03 -.191E-03 -.973E-05
-.109E+02 -.121E+02 -.196E+03 0.136E+02 0.118E+02 0.204E+03 -.269E+01 0.190E+00 -.780E+01 -.236E-04 -.763E-04 -.204E-03
0.439E+02 -.663E+02 -.206E+03 -.463E+02 0.701E+02 0.213E+03 0.249E+01 -.385E+01 -.692E+01 0.141E-04 -.146E-04 0.157E-03
-----------------------------------------------------------------------------------------------
-.950E+02 -.795E+02 0.504E+02 0.924E-13 0.128E-12 0.102E-11 0.950E+02 0.794E+02 -.503E+02 0.112E-02 -.237E-02 0.193E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.047083 0.009298 0.039695
3.58959 1.21708 7.20073 -0.061034 -0.050245 0.025500
2.94674 0.87248 14.27338 0.044798 -0.028461 -0.048329
0.92656 3.88259 3.51145 -0.025812 -0.003267 0.085233
0.85831 3.73111 10.84176 -0.226311 0.294972 -0.685596
3.37277 3.62283 5.36114 0.018096 0.009962 0.073953
3.32819 3.40408 12.57764 -0.038556 -0.052293 0.048595
1.20356 6.15965 8.95365 -0.044259 -0.162749 0.090077
3.64701 6.09212 7.18926 0.036781 0.018005 0.111568
3.06209 5.81896 14.36302 -0.075824 -0.078269 0.112779
1.05408 8.74028 3.43899 0.015711 0.000980 0.093916
0.80825 8.54511 10.86511 0.190020 0.026520 -0.041310
3.45220 8.50379 5.35799 -0.001776 -0.043166 0.094477
3.30538 8.20655 12.61680 0.083937 0.092141 -0.051378
6.03615 1.69686 9.06506 0.064340 -0.095982 -0.221103
8.42030 0.97298 7.22532 0.067361 0.002205 -0.001354
7.89066 1.21341 14.47375 0.024661 0.026466 0.022965
5.76205 3.60490 3.48479 0.012356 0.020493 0.081382
5.79472 4.14746 10.80471 -0.178882 0.896474 -0.318218
8.20043 3.39586 5.38124 0.034011 -0.000852 0.100170
8.11365 3.45168 12.56243 0.022071 0.026638 -0.002359
6.10805 6.62384 9.02796 -0.053144 -0.066904 0.114016
8.48264 5.90085 7.15209 -0.012720 0.030659 0.091073
7.92769 6.43441 15.32449 -0.002675 0.045180 -0.011045
5.83325 8.48218 3.46283 -0.000541 0.013957 0.088133
5.69748 9.02149 10.85720 0.299147 -0.656696 0.478379
8.29882 8.29484 5.30974 0.010612 -0.017558 0.127091
8.13127 8.34913 12.78072 0.057444 -0.025287 0.002948
9.39084 3.80198 15.24611 -0.056874 -0.026301 0.012646
5.25924 2.18078 15.30440 0.000502 -0.065918 -0.089362
5.95821 4.81760 16.89753 -0.032321 0.060043 0.003434
0.64439 0.17696 2.42622 -0.010880 -0.009162 -0.032763
0.74100 0.30869 10.27768 -0.131205 0.039077 -0.141608
2.88448 2.37469 6.29324 -0.005307 0.041323 -0.021349
2.96184 1.82993 12.93677 0.032590 -0.046090 0.054493
1.45151 2.64674 2.52576 0.006022 0.007562 -0.041935
1.46876 2.72366 9.72716 -0.029969 -0.083045 -0.054611
4.02164 4.79926 6.28100 0.008636 -0.110869 -0.060393
3.42283 4.29877 13.93706 -0.005622 0.006622 -0.011920
4.47974 3.03892 4.31776 0.056102 -0.021736 -0.051537
4.31661 3.68215 11.26569 -0.454488 -0.671393 1.247984
2.11706 4.27240 4.55941 -0.071717 0.018514 -0.055163
1.87666 3.95403 12.04733 -0.004923 0.004498 -0.012636
2.55190 0.71329 8.35220 0.039877 0.001899 -0.028615
1.45776 0.71664 14.92155 0.009165 0.015477 -0.015415
0.08341 1.43866 7.87971 -0.018667 0.030373 -0.042792
8.73208 2.26879 15.42548 -0.018259 0.039376 -0.012678
0.44175 5.09899 2.57529 0.004560 -0.002332 -0.019390
0.63773 5.16482 10.10864 -0.230958 0.113237 -0.326907
2.95125 7.26048 6.28911 -0.024814 0.083821 -0.069024
3.59289 6.70127 13.09943 0.059173 -0.025795 -0.087355
1.56248 7.45987 2.50371 0.001964 -0.012788 -0.034106
1.35048 7.61258 9.66019 -0.017049 0.099100 0.108198
4.05657 9.69745 6.29069 0.017006 -0.062526 -0.043763
3.63670 9.20081 13.86460 -0.033052 0.060263 0.052990
4.59099 7.91576 4.35308 0.062270 0.008141 -0.044866
4.23281 8.50859 11.33557 0.356304 0.248935 -0.446506
2.22236 9.13945 4.50719 -0.069324 0.020688 -0.057007
1.76202 8.48097 12.18403 -0.095640 0.009621 -0.071906
2.64685 5.65476 8.40204 0.018068 0.022575 -0.050820
0.22681 6.28753 7.66557 0.012501 0.048008 -0.046413
9.03609 5.30235 15.89052 0.024057 -0.020538 -0.020579
5.38392 9.65427 2.45359 0.028570 -0.019199 -0.028986
5.55520 0.81078 10.34841 0.083464 -0.034951 0.238424
7.91224 1.92803 6.01403 -0.023740 0.063383 -0.028606
7.59959 1.96972 13.04241 -0.013385 -0.026228 0.004463
6.28554 2.33641 2.54176 -0.007026 -0.005952 -0.033827
6.36658 3.19261 9.61539 0.060011 -0.046891 0.203473
8.51294 4.36385 6.64820 -0.006265 -0.108230 -0.089800
8.92503 4.19600 13.73427 -0.005599 0.017486 -0.028941
9.44878 3.23774 4.36018 0.094075 -0.016826 -0.078746
9.16950 3.21020 11.41731 1.061515 -0.316922 -1.692824
6.92645 3.97821 4.56292 -0.072339 0.021550 -0.052414
6.82892 4.26448 12.05597 -0.013929 0.005756 0.004840
7.34095 0.97883 8.43504 -0.100018 0.033013 0.066534
6.47794 1.02985 15.30481 0.008039 -0.024897 -0.036474
4.89956 1.84076 7.92183 0.038660 0.016981 0.053412
3.80892 1.48122 15.53239 -0.018873 -0.039513 -0.014523
5.34721 4.79373 2.48188 0.013734 0.008896 -0.047641
5.67529 5.67096 10.26805 -0.195679 0.022148 -0.319537
7.99725 6.80777 5.89551 -0.018714 0.076177 -0.069831
8.02262 7.01403 13.76195 0.006804 -0.000175 0.032394
6.32564 7.19929 2.52386 0.009364 0.001602 -0.030924
6.26555 8.12359 9.63228 -0.015986 0.114965 -0.058648
8.61515 9.23336 6.60173 0.006632 -0.073216 -0.060260
8.57755 9.54301 13.93548 0.012981 0.053484 -0.032166
9.54610 8.16156 4.28925 0.094465 -0.005248 -0.074230
9.07397 8.10290 11.39116 -1.010399 0.252663 2.092278
7.02883 8.89158 4.49465 -0.085905 0.052842 -0.077238
6.69959 8.85071 12.16756 0.024880 0.019169 0.035896
7.51065 6.08997 8.43386 0.000041 -0.016215 -0.029197
6.50063 5.68342 15.59542 0.048831 -0.025609 0.005715
5.01577 6.66898 7.83504 -0.035499 0.014266 -0.083364
3.91640 5.99399 15.72995 -0.107000 0.266244 0.301814
5.41086 3.36321 16.38270 0.065646 0.001740 0.023952
5.26456 2.71163 13.73685 0.019992 -0.012228 0.000048
8.15427 7.65789 16.40038 -0.006681 -0.010254 -0.029530
1.17433 3.59424 15.75083 0.012548 0.011753 0.008969
1.52113 6.32321 14.58050 -0.022097 -0.003260 -0.020662
7.21455 4.41416 17.89504 0.158816 -0.082256 0.068086
4.91089 5.60037 17.92416 0.076519 -0.032117 0.033716
0.95210 1.12076 2.52247 -0.001121 -0.003773 0.005023
1.89314 2.93082 1.70904 0.006728 -0.012129 0.018299
0.88183 5.99330 2.57623 -0.000652 -0.007599 0.010422
1.99364 7.70856 1.66965 0.000966 -0.009860 0.033838
5.71907 0.84666 2.54068 0.000932 -0.013066 -0.012656
6.66177 2.60193 1.68657 0.001461 -0.006275 0.023258
5.72170 5.71592 2.54705 0.005322 -0.006391 0.007812
6.71525 7.45201 1.67072 0.007509 -0.012718 0.030205
5.95597 2.26786 13.19419 0.008301 0.043615 0.004880
0.77752 0.16035 14.49444 -0.019633 -0.009207 -0.015516
7.53129 8.40241 16.33743 0.047350 0.001018 0.026604
1.43671 2.65142 15.78166 0.029567 -0.013477 0.006694
1.05107 6.02352 15.38285 -0.021006 0.021178 -0.036000
7.92986 5.06647 17.96344 0.104829 -0.036050 -0.008320
5.25028 5.56471 18.83553 -0.009901 -0.034667 -0.029681
3.59400 6.45807 16.52243 0.062435 -0.107416 -0.210092
-----------------------------------------------------------------------------------
total drift: 0.034480 -0.026390 0.069695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5171521944 eV
energy without entropy= -846.6665050552 energy(sigma->0) = -846.56693648
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.980 0.497 2.107
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 0.512 2.142
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 2.008
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.504 2.087
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 0.943 0.466 2.027
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 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 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 2.982 0.007 4.230
56 1.235 2.990 0.006 4.231
57 1.232 3.006 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 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 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 2.952 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 4.195
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 2.982 0.010 4.233
95 1.228 3.002 0.004 4.234
96 1.246 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 0.154
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 0.160
117 0.150 0.006 0.000 0.156
--------------------------------------------------
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): 1087.963
User time (sec): 867.853
System time (sec): 220.110
Elapsed time (sec): 1088.675
Maximum memory used (kb): 949764.
Average memory used (kb): N/A
Minor page faults: 345538
Major page faults: 0
Voluntary context switches: 25677