iterations/neb0_image09_iter72_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 22:58:37
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 94 1.62 39 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.64 101 1.65 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.371 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.870 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.673 0.574 0.666- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.97 10 1.62
95 0.562 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.834 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.650 0.621- 114 0.98 10 1.64
100 0.760 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.569 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.234 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.772 0.862 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.831 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.680 0.703- 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)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303532720 0.089938030 0.609475620
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340636940 0.351024860 0.537179610
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315586900 0.598815750 0.613626480
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338751830 0.842277330 0.538502310
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811306900 0.123398350 0.617247330
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831591320 0.354267490 0.536266040
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814695050 0.658993170 0.653711340
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834094290 0.856973380 0.545395250
0.964176110 0.389876310 0.650559910
0.542962810 0.219312940 0.653635090
0.625792360 0.483990010 0.722457650
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306107030 0.189089830 0.552829880
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352509750 0.442704010 0.595318520
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191336430 0.406076260 0.514574370
0.260968990 0.073721060 0.356579720
0.150203120 0.075170710 0.636835330
0.007642540 0.148162020 0.336411780
0.895632400 0.232770080 0.657979430
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370736000 0.688106250 0.559135360
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372069470 0.944009990 0.591929190
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180014330 0.869856890 0.520012500
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933083430 0.546404640 0.677332990
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780243230 0.201230470 0.556286270
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914221740 0.430963330 0.586339830
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699661880 0.437579540 0.514732960
0.752439570 0.100971920 0.360115750
0.666759070 0.099787880 0.652425660
0.501895550 0.189427200 0.338209490
0.393173410 0.149375150 0.663403460
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822019240 0.719847240 0.587253480
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882951770 0.979162560 0.594048140
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686901520 0.908991580 0.519498290
0.769855280 0.625497020 0.360065400
0.672528910 0.573716550 0.665690670
0.513820880 0.684917630 0.334504850
0.399330030 0.618777060 0.672595480
0.562464040 0.337405790 0.700971530
0.542918580 0.278559100 0.587606000
0.834209960 0.784571240 0.699756260
0.121068360 0.366650300 0.671648370
0.156624160 0.650373840 0.621050690
0.759645360 0.435153290 0.761057880
0.524288370 0.568667390 0.766172300
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.612698150 0.233694510 0.563661010
0.080616630 0.018174950 0.618326440
0.771705830 0.861929330 0.696432770
0.146226050 0.269286450 0.672731820
0.104971820 0.618909180 0.654393680
0.830874490 0.503429200 0.766824570
0.552368730 0.557922530 0.805543440
0.371035010 0.680185940 0.703070380
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30353272 0.08993803 0.60947562
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34063694 0.35102486 0.53717961
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31558690 0.59881575 0.61362648
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33875183 0.84227733 0.53850231
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81130690 0.12339835 0.61724733
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83159132 0.35426749 0.53626604
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81469505 0.65899317 0.65371134
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83409429 0.85697338 0.54539525
0.96417611 0.38987631 0.65055991
0.54296281 0.21931294 0.65363509
0.62579236 0.48399001 0.72245765
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30610703 0.18908983 0.55282988
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35250975 0.44270401 0.59531852
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19133643 0.40607626 0.51457437
0.26096899 0.07372106 0.35657972
0.15020312 0.07517071 0.63683533
0.00764254 0.14816202 0.33641178
0.89563240 0.23277008 0.65797943
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37073600 0.68810625 0.55913536
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37206947 0.94400999 0.59192919
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18001433 0.86985689 0.52001250
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93308343 0.54640464 0.67733299
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78024323 0.20123047 0.55628627
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91422174 0.43096333 0.58633983
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966188 0.43757954 0.51473296
0.75243957 0.10097192 0.36011575
0.66675907 0.09978788 0.65242566
0.50189555 0.18942720 0.33820949
0.39317341 0.14937515 0.66340346
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82201924 0.71984724 0.58725348
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88295177 0.97916256 0.59404814
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68690152 0.90899158 0.51949829
0.76985528 0.62549702 0.36006540
0.67252891 0.57371655 0.66569067
0.51382088 0.68491763 0.33450485
0.39933003 0.61877706 0.67259548
0.56246404 0.33740579 0.70097153
0.54291858 0.27855910 0.58760600
0.83420996 0.78457124 0.69975626
0.12106836 0.36665030 0.67164837
0.15662416 0.65037384 0.62105069
0.75964536 0.43515329 0.76105788
0.52428837 0.56866739 0.76617230
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61269815 0.23369451 0.56366101
0.08061663 0.01817495 0.61832644
0.77170583 0.86192933 0.69643277
0.14622605 0.26928645 0.67273182
0.10497182 0.61890918 0.65439368
0.83087449 0.50342920 0.76682457
0.55236873 0.55792253 0.80554344
0.37103501 0.68018594 0.70307038
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95771995 0.87638494 14.27859979
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31927535 3.42049856 12.58487201
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07517974 5.83505229 14.37584481
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30090623 8.20741983 12.61585980
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90563405 1.20243301 14.46067293
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10329193 3.45209579 12.56346918
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93864927 6.42144033 15.31494009
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12768167 8.35062285 12.77734539
9.39524055 3.79907953 15.24110939
5.29080337 2.13705547 15.31315373
6.09792101 4.71615353 16.92550664
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98280485 1.84255181 12.95152152
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43496781 4.31384954 13.94693178
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86444340 3.95693702 12.05528368
2.54296535 0.71836160 8.35383557
1.46362727 0.73248745 14.91957432
0.07447136 1.44373813 7.88134753
8.72732871 2.26818615 15.41493153
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61257022 6.70512749 13.09924429
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62556398 9.19873543 13.86752765
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75411724 8.47616389 12.18268645
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09226353 5.32434166 15.86834054
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60293971 1.96085409 13.03249672
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90846919 4.19944460 13.73658191
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81772925 4.26391506 12.05899907
7.33201195 0.98390270 8.43667655
6.49711374 0.97236503 15.28481959
4.89063085 1.84583925 7.92346370
3.83120752 1.45555926 15.54200397
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01001852 7.01442186 13.75798661
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60376459 9.54127332 13.91716973
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69338822 8.85750483 12.17063970
7.50171620 6.09504312 8.43549697
6.55333691 5.59047765 15.59558800
5.00683508 6.67405656 7.83667258
3.89119960 6.02956168 15.75735167
5.48082959 3.28778999 16.42213669
5.29037238 2.71436901 13.76624533
8.12880880 7.64511323 16.39366574
1.17972884 3.57275785 15.73516308
1.52619593 6.33745082 14.54977683
7.40222747 4.24027291 17.82982047
5.10883365 5.54127702 17.94963947
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.97032684 2.27719409 13.20526977
0.78555424 0.17710253 14.48595397
7.51974855 8.39891521 16.31580408
1.42487342 2.62401334 15.76054580
1.02287901 6.03084910 15.33092573
8.09630691 4.90557522 17.96492064
5.38245766 5.43657567 18.87201394
3.61548387 6.62794946 16.47130788
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1346
Maximum index for augmentation-charges 1357 (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 : 2901
total energy-change (2. order) : 0.4224014E+04 (-0.2387679E+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 = 46149.97249724
-Hartree energ DENC = -76255.34224252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92614187
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00790485
eigenvalues EBANDS = -1943.60984000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.01437786 eV
energy without entropy = 4224.00647300 energy(sigma->0) = 4224.01174291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654388E+04 (-0.4555853E+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 = 46149.97249724
-Hartree energ DENC = -76255.34224252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92614187
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02032730
eigenvalues EBANDS = -6598.01049700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.37385669 eV
energy without entropy = -430.39418399 energy(sigma->0) = -430.38063246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126594E+03 (-0.5104955E+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 = 46149.97249724
-Hartree energ DENC = -76255.34224252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92614187
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18549467
eigenvalues EBANDS = -7110.83509522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.03328755 eV
energy without entropy = -943.21878222 energy(sigma->0) = -943.09511911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222511E+02 (-0.1218009E+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 = 46149.97249724
-Hartree energ DENC = -76255.34224252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92614187
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18932753
eigenvalues EBANDS = -7123.06403792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25839739 eV
energy without entropy = -955.44772492 energy(sigma->0) = -955.32150657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4024461E+00 (-0.4019120E+00)
number of electron 560.0000397 magnetization
augmentation part 51.8807124 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -76255.34224252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92614187
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18914683
eigenvalues EBANDS = -7123.46630330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66084347 eV
energy without entropy = -955.84999030 energy(sigma->0) = -955.72389242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080154E+03 (-0.4716775E+02)
number of electron 560.0000334 magnetization
augmentation part 42.2407856 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -77579.20307129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78578010
PAW double counting = 45910.24357057 -45513.61251247
entropy T*S EENTRO = 0.06481085
eigenvalues EBANDS = -5751.61370800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64546201 eV
energy without entropy = -847.71027286 energy(sigma->0) = -847.66706563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5588081E+00 (-0.1466659E+01)
number of electron 560.0000333 magnetization
augmentation part 41.5587013 magnetization
Broyden mixing:
rms(total) = 0.14752E+01 rms(broyden)= 0.14750E+01
rms(prec ) = 0.15055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -77798.99863291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93367765
PAW double counting = 65543.16763542 -65146.21764306
entropy T*S EENTRO = 0.10562470
eigenvalues EBANDS = -5542.76698396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08665393 eV
energy without entropy = -847.19227863 energy(sigma->0) = -847.12186217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.3472460E+00 (-0.1652221E+00)
number of electron 560.0000335 magnetization
augmentation part 41.7748232 magnetization
Broyden mixing:
rms(total) = 0.60563E+00 rms(broyden)= 0.60555E+00
rms(prec ) = 0.62422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
1.0728 1.0728 2.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -77914.67311948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97011785
PAW double counting = 75842.90008991 -75445.98082594
entropy T*S EENTRO = 0.05249144
eigenvalues EBANDS = -5430.69782993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73940794 eV
energy without entropy = -846.79189937 energy(sigma->0) = -846.75690508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9925101E-01 (-0.6626679E-01)
number of electron 560.0000336 magnetization
augmentation part 41.7031045 magnetization
Broyden mixing:
rms(total) = 0.12926E+00 rms(broyden)= 0.12917E+00
rms(prec ) = 0.14371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
2.4713 1.2047 1.0921 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78034.32359099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25924157
PAW double counting = 83043.41323599 -82647.05922861
entropy T*S EENTRO = 0.07998436
eigenvalues EBANDS = -5315.69946748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64015692 eV
energy without entropy = -846.72014129 energy(sigma->0) = -846.66681838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.2915848E-01 (-0.1376046E-01)
number of electron 560.0000335 magnetization
augmentation part 41.6675959 magnetization
Broyden mixing:
rms(total) = 0.10517E+00 rms(broyden)= 0.10493E+00
rms(prec ) = 0.12363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
2.4857 1.3319 1.0287 0.7943 0.7943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78066.14063450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19901863
PAW double counting = 83204.08664226 -82807.73407499
entropy T*S EENTRO = 0.12841116
eigenvalues EBANDS = -5284.84002924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61099844 eV
energy without entropy = -846.73940961 energy(sigma->0) = -846.65380217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.3267256E-02 (-0.9158974E-02)
number of electron 560.0000334 magnetization
augmentation part 41.6686153 magnetization
Broyden mixing:
rms(total) = 0.11968E+00 rms(broyden)= 0.11913E+00
rms(prec ) = 0.13761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
2.5435 1.1913 1.1145 0.9616 0.9616 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78073.99338570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30610084
PAW double counting = 83046.75911106 -82650.36057279
entropy T*S EENTRO = 0.13430290
eigenvalues EBANDS = -5277.14295573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60773119 eV
energy without entropy = -846.74203409 energy(sigma->0) = -846.65249882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) : 0.4551059E-02 (-0.1458946E-01)
number of electron 560.0000335 magnetization
augmentation part 41.6728165 magnetization
Broyden mixing:
rms(total) = 0.74703E-01 rms(broyden)= 0.74032E-01
rms(prec ) = 0.96911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.5515 1.7838 1.0193 1.0193 1.0123 0.5136 0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78083.73484854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42060038
PAW double counting = 83077.24469207 -82680.82163404
entropy T*S EENTRO = 0.13207741
eigenvalues EBANDS = -5267.53373564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60318013 eV
energy without entropy = -846.73525754 energy(sigma->0) = -846.64720593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1527764E-01 (-0.1051084E-01)
number of electron 560.0000334 magnetization
augmentation part 41.6721264 magnetization
Broyden mixing:
rms(total) = 0.58217E-01 rms(broyden)= 0.57668E-01
rms(prec ) = 0.72259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.5677 1.6878 1.0610 1.0610 1.0449 0.5124 0.5124 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78096.52799965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55997935
PAW double counting = 82789.82392556 -82393.34150557
entropy T*S EENTRO = 0.14268621
eigenvalues EBANDS = -5254.93465663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58790249 eV
energy without entropy = -846.73058871 energy(sigma->0) = -846.63546456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.3707826E-02 (-0.2111775E-02)
number of electron 560.0000334 magnetization
augmentation part 41.6683916 magnetization
Broyden mixing:
rms(total) = 0.27727E-01 rms(broyden)= 0.27447E-01
rms(prec ) = 0.37986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
2.4747 2.3727 1.0023 1.0023 1.0315 1.0315 0.4316 0.4316 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78103.58939624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61548902
PAW double counting = 82745.85285947 -82349.35649139
entropy T*S EENTRO = 0.14462525
eigenvalues EBANDS = -5247.94094902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58419467 eV
energy without entropy = -846.72881992 energy(sigma->0) = -846.63240308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2050514E-03 (-0.1221827E-02)
number of electron 560.0000334 magnetization
augmentation part 41.6671926 magnetization
Broyden mixing:
rms(total) = 0.43613E-01 rms(broyden)= 0.43432E-01
rms(prec ) = 0.59005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.5799 2.4256 1.0968 1.0968 1.0370 1.0370 0.8041 0.4649 0.4649 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78116.37653426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70444523
PAW double counting = 82544.31331968 -82147.77339909
entropy T*S EENTRO = 0.14696024
eigenvalues EBANDS = -5235.28844965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58398961 eV
energy without entropy = -846.73094986 energy(sigma->0) = -846.63297636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.2341166E-02 (-0.9991652E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6670272 magnetization
Broyden mixing:
rms(total) = 0.19225E-01 rms(broyden)= 0.18877E-01
rms(prec ) = 0.25618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.6640 2.4818 1.1903 1.1903 1.0766 1.0766 0.8966 0.4634 0.4367 0.4367
0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78127.16842959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75029693
PAW double counting = 82507.60131103 -82111.04084649
entropy T*S EENTRO = 0.14785707
eigenvalues EBANDS = -5224.56150563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58164845 eV
energy without entropy = -846.72950552 energy(sigma->0) = -846.63093414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1253378E-02 (-0.4009724E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6683451 magnetization
Broyden mixing:
rms(total) = 0.18610E-01 rms(broyden)= 0.18528E-01
rms(prec ) = 0.24223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.7894 2.4850 1.1626 1.1626 1.1229 1.1229 0.8300 0.8300 0.4785 0.4785
0.4513 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78135.00421449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77636530
PAW double counting = 82485.17227944 -82088.59801054
entropy T*S EENTRO = 0.14898410
eigenvalues EBANDS = -5216.76797387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58290183 eV
energy without entropy = -846.73188592 energy(sigma->0) = -846.63256319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1732801E-02 (-0.2358772E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6680265 magnetization
Broyden mixing:
rms(total) = 0.98552E-02 rms(broyden)= 0.97908E-02
rms(prec ) = 0.13915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
3.2836 2.5632 1.3878 1.3878 1.1839 1.1839 0.8694 0.8694 0.7903 0.4598
0.4598 0.4314 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78142.25279505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80269131
PAW double counting = 82487.52892156 -82090.94940899
entropy T*S EENTRO = 0.15095050
eigenvalues EBANDS = -5209.55466219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58463463 eV
energy without entropy = -846.73558513 energy(sigma->0) = -846.63495146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4175556E-02 (-0.2479507E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6681353 magnetization
Broyden mixing:
rms(total) = 0.18325E-01 rms(broyden)= 0.18245E-01
rms(prec ) = 0.23452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
3.6136 2.5975 1.9029 1.0506 1.0506 1.0712 1.0473 1.0473 0.8311 0.8311
0.4627 0.4627 0.4240 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78151.24887104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83032490
PAW double counting = 82485.57588702 -82088.98980308
entropy T*S EENTRO = 0.15165043
eigenvalues EBANDS = -5200.59766665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58881018 eV
energy without entropy = -846.74046062 energy(sigma->0) = -846.63936033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1780208E-02 (-0.1549452E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6675674 magnetization
Broyden mixing:
rms(total) = 0.67406E-02 rms(broyden)= 0.66494E-02
rms(prec ) = 0.79754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
3.8830 2.6047 2.0907 1.1050 1.1050 1.1258 1.1258 1.0890 0.8091 0.8091
0.7014 0.4611 0.4611 0.4272 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78155.28209023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83822824
PAW double counting = 82511.97298797 -82115.39072132
entropy T*S EENTRO = 0.15134002
eigenvalues EBANDS = -5196.57000331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59059039 eV
energy without entropy = -846.74193042 energy(sigma->0) = -846.64103707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1587790E-02 (-0.4220987E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6671087 magnetization
Broyden mixing:
rms(total) = 0.53824E-02 rms(broyden)= 0.53781E-02
rms(prec ) = 0.65824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
4.7277 2.6685 2.2466 1.2492 1.2492 1.1252 1.1252 1.0473 0.8485 0.8485
0.8182 0.8182 0.4621 0.4621 0.4255 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78157.84556243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84533808
PAW double counting = 82525.49763450 -82128.91830462
entropy T*S EENTRO = 0.15169457
eigenvalues EBANDS = -5194.01264651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59217818 eV
energy without entropy = -846.74387275 energy(sigma->0) = -846.64274304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1580463E-02 (-0.2142727E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6667922 magnetization
Broyden mixing:
rms(total) = 0.29497E-02 rms(broyden)= 0.29197E-02
rms(prec ) = 0.35297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
5.4137 2.6906 2.4570 1.3615 1.3615 1.0749 1.0749 0.9069 0.9069 0.9252
0.8611 0.8611 0.6951 0.4620 0.4620 0.4260 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78160.31699833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84889616
PAW double counting = 82535.34559359 -82138.76911405
entropy T*S EENTRO = 0.15166502
eigenvalues EBANDS = -5191.54346926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59375864 eV
energy without entropy = -846.74542366 energy(sigma->0) = -846.64431365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.6510974E-03 (-0.8914729E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6668071 magnetization
Broyden mixing:
rms(total) = 0.22088E-02 rms(broyden)= 0.22007E-02
rms(prec ) = 0.27152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
5.9936 2.6816 2.5053 1.6173 1.2508 1.2508 1.0965 1.0965 0.9903 0.8850
0.8850 0.7998 0.7998 0.6138 0.4619 0.4619 0.4262 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78161.24098418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84839005
PAW double counting = 82541.92942218 -82145.35415903
entropy T*S EENTRO = 0.15167270
eigenvalues EBANDS = -5190.61841969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59440974 eV
energy without entropy = -846.74608244 energy(sigma->0) = -846.64496731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.4887294E-03 (-0.5029522E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6668795 magnetization
Broyden mixing:
rms(total) = 0.15238E-02 rms(broyden)= 0.15133E-02
rms(prec ) = 0.18057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
6.7692 2.8200 2.5439 2.1431 1.2534 1.2534 1.0938 1.0938 0.9218 0.9218
0.9813 0.7735 0.7735 0.6480 0.6480 0.4620 0.4620 0.4260 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78161.83158536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84763140
PAW double counting = 82540.63162444 -82144.05645618
entropy T*S EENTRO = 0.15163278
eigenvalues EBANDS = -5190.02741378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59489847 eV
energy without entropy = -846.74653125 energy(sigma->0) = -846.64544273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2563031E-03 (-0.1610100E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6668774 magnetization
Broyden mixing:
rms(total) = 0.89829E-03 rms(broyden)= 0.89590E-03
rms(prec ) = 0.10422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
7.2104 3.0382 2.5357 2.1164 1.2454 1.2454 0.9658 0.9658 0.8630 0.8630
0.9477 0.9477 0.9864 0.8797 0.8797 0.4620 0.4620 0.2528 0.4260 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78162.12037156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84700027
PAW double counting = 82540.21051514 -82143.63561112
entropy T*S EENTRO = 0.15154152
eigenvalues EBANDS = -5189.73789727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59515477 eV
energy without entropy = -846.74669630 energy(sigma->0) = -846.64566861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1138452E-03 (-0.1409580E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6668407 magnetization
Broyden mixing:
rms(total) = 0.53322E-03 rms(broyden)= 0.53065E-03
rms(prec ) = 0.64001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
7.2512 3.1718 2.5556 1.8574 1.8574 1.1646 1.1646 1.1186 1.1186 0.9189
0.9189 0.7923 0.7923 0.8408 0.8408 0.2528 0.4620 0.4620 0.6711 0.4260
0.5456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78162.25360035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84702942
PAW double counting = 82540.16279020 -82143.58798933
entropy T*S EENTRO = 0.15149469
eigenvalues EBANDS = -5189.60466148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59526862 eV
energy without entropy = -846.74676331 energy(sigma->0) = -846.64576685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6431210E-04 (-0.4755899E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6668548 magnetization
Broyden mixing:
rms(total) = 0.62202E-03 rms(broyden)= 0.62050E-03
rms(prec ) = 0.80001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
7.6512 3.4139 2.5683 2.3892 1.7518 1.2444 1.2444 0.9709 0.9709 1.0707
1.0707 0.9675 0.9675 0.8128 0.8128 0.8034 0.7631 0.4620 0.4620 0.2528
0.4260 0.5372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78162.26058256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84689531
PAW double counting = 82539.70568970 -82143.13070555
entropy T*S EENTRO = 0.15147558
eigenvalues EBANDS = -5189.59777365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59533293 eV
energy without entropy = -846.74680852 energy(sigma->0) = -846.64582479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4304507E-04 (-0.3800379E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6668476 magnetization
Broyden mixing:
rms(total) = 0.23253E-03 rms(broyden)= 0.22763E-03
rms(prec ) = 0.28007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
7.9150 3.7597 2.7046 2.4753 1.7230 1.3022 1.3022 1.1558 1.1558 1.1590
0.9497 0.9497 0.9765 0.7883 0.7883 0.8596 0.8596 0.7379 0.2528 0.4620
0.4620 0.4260 0.5372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78162.28489883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84700118
PAW double counting = 82538.17159635 -82141.59634067
entropy T*S EENTRO = 0.15145651
eigenvalues EBANDS = -5189.57385874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59537598 eV
energy without entropy = -846.74683248 energy(sigma->0) = -846.64586148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1436866E-04 (-0.1957187E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6668445 magnetization
Broyden mixing:
rms(total) = 0.14493E-03 rms(broyden)= 0.14406E-03
rms(prec ) = 0.17784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
7.9955 4.1766 2.7225 2.5752 1.9296 1.2181 1.2181 1.2448 1.2448 1.2269
0.9760 0.9760 0.9408 0.9408 0.7958 0.7958 0.8787 0.8787 0.7338 0.2528
0.4620 0.4620 0.4260 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78162.27174410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84695837
PAW double counting = 82537.95543702 -82141.38006251
entropy T*S EENTRO = 0.15140396
eigenvalues EBANDS = -5189.58705132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59539034 eV
energy without entropy = -846.74679430 energy(sigma->0) = -846.64585833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5019647E-05 (-0.1048285E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6668445 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.97249724
-Hartree energ DENC = -78162.26544964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84695892
PAW double counting = 82537.92910090 -82141.35364349
entropy T*S EENTRO = 0.15137330
eigenvalues EBANDS = -5189.59340358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59539536 eV
energy without entropy = -846.74676866 energy(sigma->0) = -846.64585313
--------------------------------------------------------------------------------------------------------
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 -90.0904 2 -90.1090 3 -90.1470 4 -89.9213 5 -89.9641
6 -90.1054 7 -90.2660 8 -90.0477 9 -90.0644 10 -89.5923
11 -89.9208 12 -90.2120 13 -90.1030 14 -89.9994 15 -90.2139
16 -90.0704 17 -90.9500 18 -89.9251 19 -90.1840 20 -90.0746
21 -90.2468 22 -90.0087 23 -89.9983 24 -90.5306 25 -89.9261
26 -90.3256 27 -90.0861 28 -91.0684 29 -90.6388 30 -90.4057
31 -90.1218 32 -75.4756 33 -76.0737 34 -75.9847 35 -76.0193
36 -76.4700 37 -75.9474 38 -75.9796 39 -75.6426 40 -75.9870
41 -76.1329 42 -76.0083 43 -75.7425 44 -75.9700 45 -76.2446
46 -75.9460 47 -76.4758 48 -75.4582 49 -75.9365 50 -75.9394
51 -75.8118 52 -76.4569 53 -76.0664 54 -75.9962 55 -76.1098
56 -75.9944 57 -76.0842 58 -76.0043 59 -76.1476 60 -75.9407
61 -75.9128 62 -76.3185 63 -75.4644 64 -76.2502 65 -75.9472
66 -76.6949 67 -76.5031 68 -76.1975 69 -75.9492 70 -76.3825
71 -76.0075 72 -76.1873 73 -76.0009 74 -76.3362 75 -76.0099
76 -76.4965 77 -76.0598 78 -76.1973 79 -75.4624 80 -75.8728
81 -75.9292 82 -76.3680 83 -76.5081 84 -75.9827 85 -75.9784
86 -76.7119 87 -76.0175 88 -76.3159 89 -76.0136 90 -76.2345
91 -75.9471 92 -76.0040 93 -75.9588 94 -75.7641 95 -76.2461
96 -76.2033 97 -76.1468 98 -76.1368 99 -75.7271 100 -75.7605
101 -75.9896 102 -38.9554 103 -40.7011 104 -38.9687 105 -40.6801
106 -38.9377 107 -40.7284 108 -38.9561 109 -40.7347 110 -40.1930
111 -40.2212 112 -40.4095 113 -40.0010 114 -39.7499 115 -40.1024
116 -40.3580 117 -40.0180
E-fermi : -2.3056 XC(G=0): -6.1305 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1887 2.00000
2 -21.6791 2.00000
3 -21.6139 2.00000
4 -21.5206 2.00000
5 -21.4897 2.00000
6 -21.3728 2.00000
7 -21.3692 2.00000
8 -21.3466 2.00000
9 -21.3159 2.00000
10 -21.2767 2.00000
11 -21.2672 2.00000
12 -21.2500 2.00000
13 -21.1726 2.00000
14 -21.1097 2.00000
15 -21.0045 2.00000
16 -20.9599 2.00000
17 -20.9179 2.00000
18 -20.9050 2.00000
19 -20.8115 2.00000
20 -20.8076 2.00000
21 -20.7698 2.00000
22 -20.7635 2.00000
23 -20.7493 2.00000
24 -20.6854 2.00000
25 -20.5773 2.00000
26 -20.5133 2.00000
27 -20.4413 2.00000
28 -20.4004 2.00000
29 -20.3366 2.00000
30 -20.3203 2.00000
31 -20.3092 2.00000
32 -20.2754 2.00000
33 -20.2418 2.00000
34 -20.1800 2.00000
35 -20.1687 2.00000
36 -20.1169 2.00000
37 -20.0901 2.00000
38 -20.0714 2.00000
39 -20.0533 2.00000
40 -20.0212 2.00000
41 -19.9814 2.00000
42 -19.9324 2.00000
43 -19.9229 2.00000
44 -19.9063 2.00000
45 -19.8700 2.00000
46 -19.8419 2.00000
47 -19.8213 2.00000
48 -19.7957 2.00000
49 -19.7903 2.00000
50 -19.7372 2.00000
51 -19.7296 2.00000
52 -19.7193 2.00000
53 -19.7016 2.00000
54 -19.6853 2.00000
55 -19.6670 2.00000
56 -19.6637 2.00000
57 -19.6530 2.00000
58 -19.6441 2.00000
59 -19.6367 2.00000
60 -19.6360 2.00000
61 -19.6260 2.00000
62 -19.6183 2.00000
63 -19.6147 2.00000
64 -19.5960 2.00000
65 -19.5814 2.00000
66 -19.5681 2.00000
67 -19.5534 2.00000
68 -19.5481 2.00000
69 -19.5454 2.00000
70 -19.4054 2.00000
71 -11.5259 2.00000
72 -11.0915 2.00000
73 -11.0061 2.00000
74 -10.7620 2.00000
75 -10.7490 2.00000
76 -10.7110 2.00000
77 -10.6918 2.00000
78 -10.6497 2.00000
79 -10.6215 2.00000
80 -10.4796 2.00000
81 -10.3245 2.00000
82 -9.9668 2.00000
83 -9.9516 2.00000
84 -9.8798 2.00000
85 -9.7766 2.00000
86 -9.7585 2.00000
87 -9.7418 2.00000
88 -9.6818 2.00000
89 -9.6685 2.00000
90 -9.5733 2.00000
91 -9.5569 2.00000
92 -9.2397 2.00000
93 -8.9973 2.00000
94 -8.8993 2.00000
95 -8.8584 2.00000
96 -8.7962 2.00000
97 -8.7388 2.00000
98 -8.7179 2.00000
99 -8.6133 2.00000
100 -8.5675 2.00000
101 -8.5395 2.00000
102 -8.4998 2.00000
103 -8.4068 2.00000
104 -8.3475 2.00000
105 -8.2879 2.00000
106 -8.2278 2.00000
107 -8.1657 2.00000
108 -8.1107 2.00000
109 -8.0279 2.00000
110 -8.0182 2.00000
111 -8.0069 2.00000
112 -7.9878 2.00000
113 -7.8968 2.00000
114 -7.8794 2.00000
115 -7.8695 2.00000
116 -7.8279 2.00000
117 -7.8153 2.00000
118 -7.7992 2.00000
119 -7.7417 2.00000
120 -7.7152 2.00000
121 -7.6899 2.00000
122 -7.6432 2.00000
123 -7.6409 2.00000
124 -7.6018 2.00000
125 -7.5527 2.00000
126 -7.5279 2.00000
127 -7.5063 2.00000
128 -7.4746 2.00000
129 -7.4528 2.00000
130 -7.4309 2.00000
131 -7.3965 2.00000
132 -7.3928 2.00000
133 -7.3420 2.00000
134 -7.3293 2.00000
135 -7.3288 2.00000
136 -7.2350 2.00000
137 -7.1864 2.00000
138 -7.1624 2.00000
139 -6.9595 2.00000
140 -6.8512 2.00000
141 -6.7107 2.00000
142 -6.3442 2.00000
143 -6.0508 2.00000
144 -5.8033 2.00000
145 -5.7394 2.00000
146 -5.6617 2.00000
147 -5.6525 2.00000
148 -5.5761 2.00000
149 -5.4922 2.00000
150 -5.4602 2.00000
151 -5.4157 2.00000
152 -5.4014 2.00000
153 -5.3793 2.00000
154 -5.3444 2.00000
155 -5.3296 2.00000
156 -5.2820 2.00000
157 -5.2669 2.00000
158 -5.2653 2.00000
159 -5.2398 2.00000
160 -5.2098 2.00000
161 -5.1854 2.00000
162 -5.1493 2.00000
163 -5.1324 2.00000
164 -5.1207 2.00000
165 -5.1043 2.00000
166 -5.0801 2.00000
167 -5.0262 2.00000
168 -4.9890 2.00000
169 -4.9556 2.00000
170 -4.9251 2.00000
171 -4.9029 2.00000
172 -4.8823 2.00000
173 -4.8757 2.00000
174 -4.8313 2.00000
175 -4.8210 2.00000
176 -4.8034 2.00000
177 -4.7767 2.00000
178 -4.7526 2.00000
179 -4.7052 2.00000
180 -4.6935 2.00000
181 -4.6648 2.00000
182 -4.6398 2.00000
183 -4.6327 2.00000
184 -4.6148 2.00000
185 -4.5781 2.00000
186 -4.5578 2.00000
187 -4.5425 2.00000
188 -4.5340 2.00000
189 -4.5302 2.00000
190 -4.5111 2.00000
191 -4.4913 2.00000
192 -4.4362 2.00000
193 -4.4266 2.00000
194 -4.4084 2.00000
195 -4.3956 2.00000
196 -4.3886 2.00000
197 -4.3408 2.00000
198 -4.3310 2.00000
199 -4.3223 2.00000
200 -4.2700 2.00000
201 -4.2414 2.00000
202 -4.2008 2.00000
203 -4.1762 2.00000
204 -4.1538 2.00000
205 -4.1396 2.00000
206 -4.1232 2.00000
207 -4.1079 2.00000
208 -4.0728 2.00000
209 -4.0576 2.00000
210 -4.0390 2.00000
211 -4.0297 2.00000
212 -4.0114 2.00000
213 -3.9697 2.00000
214 -3.9024 2.00000
215 -3.8771 2.00000
216 -3.8608 2.00000
217 -3.8365 2.00000
218 -3.8051 2.00000
219 -3.7780 2.00000
220 -3.7684 2.00000
221 -3.7575 2.00000
222 -3.7256 2.00000
223 -3.7057 2.00000
224 -3.6809 2.00000
225 -3.6548 2.00000
226 -3.6211 2.00000
227 -3.6086 2.00000
228 -3.5871 2.00000
229 -3.5764 2.00000
230 -3.5696 2.00000
231 -3.5564 2.00000
232 -3.5465 2.00000
233 -3.5348 2.00000
234 -3.4786 2.00000
235 -3.4717 2.00000
236 -3.4198 2.00000
237 -3.4090 2.00000
238 -3.4005 2.00000
239 -3.3740 2.00000
240 -3.3636 2.00000
241 -3.3549 2.00000
242 -3.3103 2.00000
243 -3.2935 2.00000
244 -3.2724 2.00000
245 -3.2444 2.00000
246 -3.2138 2.00000
247 -3.1855 2.00000
248 -3.1621 2.00000
249 -3.1515 2.00000
250 -3.1460 2.00000
251 -3.1199 2.00000
252 -3.1062 2.00000
253 -3.0791 2.00000
254 -3.0440 2.00000
255 -3.0223 2.00000
256 -2.9999 2.00001
257 -2.9922 2.00001
258 -2.9603 2.00004
259 -2.9575 2.00004
260 -2.9391 2.00007
261 -2.9302 2.00009
262 -2.8981 2.00023
263 -2.8799 2.00038
264 -2.8567 2.00069
265 -2.8472 2.00087
266 -2.8012 2.00255
267 -2.7503 2.00729
268 -2.7303 2.01051
269 -2.6927 2.01960
270 -2.6597 2.03120
271 -2.6554 2.03294
272 -2.5996 2.05796
273 -2.5514 2.07091
274 -2.5451 2.07068
275 -2.5067 2.05138
276 -2.4914 2.03210
277 -2.4569 1.95606
278 -2.4305 1.86121
279 -2.4028 1.72428
280 -2.3957 1.68315
281 2.7007 -0.00000
282 3.1092 0.00000
283 3.6549 0.00000
284 4.0487 0.00000
285 4.3642 0.00000
286 4.3824 0.00000
287 4.4738 0.00000
288 4.5781 0.00000
289 4.6638 0.00000
290 4.8560 0.00000
291 4.9915 0.00000
292 5.0783 0.00000
293 5.1044 0.00000
294 5.2550 0.00000
295 5.2968 0.00000
296 5.3500 0.00000
297 5.3960 0.00000
298 5.4557 0.00000
299 5.5146 0.00000
300 5.5547 0.00000
301 5.5802 0.00000
302 5.7391 0.00000
303 5.7863 0.00000
304 5.8281 0.00000
305 5.8891 0.00000
306 5.9616 0.00000
307 6.0308 0.00000
308 6.1303 0.00000
309 6.1515 0.00000
310 6.2379 0.00000
311 6.2423 0.00000
312 6.2789 0.00000
313 6.3328 0.00000
314 6.3801 0.00000
315 6.4301 0.00000
316 6.4402 0.00000
317 6.4768 0.00000
318 6.4996 0.00000
319 6.5499 0.00000
320 6.5719 0.00000
321 6.6205 0.00000
322 6.6298 0.00000
323 6.6426 0.00000
324 6.7126 0.00000
325 6.7304 0.00000
326 6.7849 0.00000
327 6.7969 0.00000
328 6.8229 0.00000
329 6.8586 0.00000
330 6.8975 0.00000
331 6.9232 0.00000
332 6.9461 0.00000
333 6.9590 0.00000
334 7.0090 0.00000
335 7.0239 0.00000
336 7.0747 0.00000
337 7.1058 0.00000
338 7.1232 0.00000
339 7.1318 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1694 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 57544.70915 57679.31269-69074.23838 31.99913 289.16881 -220.48365
Hartree 67677.67969 67413.91824-56929.32729 37.67649 279.80112 -105.63301
E(xc) -2611.29609 -2609.21664 -2610.98737 0.89910 -0.08254 -0.51223
Local ************************118111.83351 -44.46192 -570.16625 286.08387
n-local -802.03433 -794.42094 -778.03822 -8.72087 -0.98534 -2.08292
augment 337.16308 330.74139 328.79824 -0.51273 0.23365 2.70523
Kinetic 10563.37611 10460.22778 10427.33600 -10.30929 2.38526 41.04563
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.2528746 -25.1829068 -41.0263180 6.5699179 0.3547112 1.1229151
in kB -10.9857554 -18.1377780 -29.5488624 4.7319284 0.2554777 0.8087702
external PRESSURE = -19.5574653 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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0.882E+01 0.617E+02 -.125E+03 -.131E+02 -.774E+02 0.111E+03 0.535E+01 0.154E+02 0.123E+02 -.341E-03 -.203E-03 -.282E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.715E-03 -.213E-03 0.105E-03
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0.229E+02 0.222E+03 -.892E+03 -.293E+02 -.246E+03 0.906E+03 0.634E+01 0.240E+02 -.147E+02 0.130E-03 0.187E-04 0.254E-05
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0.809E+02 0.119E+03 -.991E+03 -.936E+02 -.122E+03 0.102E+04 0.127E+02 0.259E+01 -.287E+02 0.102E-03 -.560E-04 0.117E-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 -.478E-03 -.862E-05 -.414E-04
0.119E+02 0.376E+01 -.492E+03 -.132E+02 -.184E+02 0.481E+03 0.128E+01 0.147E+02 0.107E+02 -.279E-03 0.287E-03 -.390E-03
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.303E-03 0.124E-03 0.621E-04
0.484E+02 0.640E+02 -.180E+03 -.624E+02 -.773E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.408E-03 0.267E-03 -.385E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.725E-03 0.268E-03 0.975E-04
0.275E+02 0.170E+02 -.389E+03 -.377E+02 -.104E+02 0.402E+03 0.102E+02 -.655E+01 -.122E+02 -.417E-04 0.287E-03 -.507E-03
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0.883E+02 -.114E+03 -.652E+03 -.108E+03 0.114E+03 0.633E+03 0.194E+02 -.268E+00 0.193E+02 0.602E-03 -.165E-03 -.149E-04
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0.189E+02 -.125E+03 -.863E+03 0.931E+01 0.104E+03 0.863E+03 -.281E+02 0.208E+02 -.911E-01 -.242E-04 0.499E-04 0.589E-03
0.851E+02 0.920E+02 -.918E+03 -.940E+02 -.957E+02 0.932E+03 0.891E+01 0.363E+01 -.141E+02 0.164E-03 -.731E-03 0.448E-03
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0.720E+02 -.146E+03 -.680E+03 -.838E+02 0.167E+03 0.653E+03 0.118E+02 -.218E+02 0.270E+02 -.533E-03 0.219E-03 0.321E-04
-.111E+03 0.108E+03 -.920E+03 0.108E+03 -.144E+03 0.931E+03 0.286E+01 0.366E+02 -.115E+02 0.371E-03 -.669E-03 0.679E-03
0.154E+03 -.135E+03 -.845E+03 -.185E+03 0.156E+03 0.828E+03 0.308E+02 -.202E+02 0.169E+02 0.533E-04 -.346E-03 0.888E-03
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-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.655E-04 -.281E-04 0.937E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.109E-04 0.261E-04 0.958E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.483E-04 0.874E-05 0.109E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.798E-04 -.594E-04 0.199E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.138E-03 -.220E-03 0.158E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.642E-04 0.388E-04 0.164E-03
-.277E+02 0.397E+02 -.285E+02 0.330E+02 -.431E+02 0.238E+02 -.529E+01 0.335E+01 0.464E+01 0.350E-04 -.489E-04 -.844E-04
0.452E+02 0.541E+02 -.941E+02 -.510E+02 -.587E+02 0.907E+02 0.576E+01 0.462E+01 0.342E+01 -.343E-04 0.874E-04 -.488E-05
0.497E+02 -.741E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.433E+00 0.286E-04 0.464E-04 0.200E-04
-.258E+02 0.746E+02 -.160E+03 0.280E+02 -.824E+02 0.160E+03 -.221E+01 0.781E+01 -.325E+00 -.400E-04 -.738E-04 0.896E-04
0.229E+02 -.672E+01 -.193E+03 -.272E+02 0.433E+01 0.200E+03 0.432E+01 0.239E+01 -.637E+01 -.187E-03 -.803E-04 0.221E-03
-.759E+02 -.540E+02 -.162E+03 0.820E+02 0.595E+02 0.163E+03 -.610E+01 -.551E+01 -.125E+01 0.540E-04 -.841E-04 0.944E-04
-.669E+01 -.506E+01 -.196E+03 0.893E+01 0.426E+01 0.205E+03 -.218E+01 0.765E+00 -.808E+01 -.200E-04 -.631E-04 0.723E-04
0.354E+02 -.752E+02 -.204E+03 -.374E+02 0.801E+02 0.210E+03 0.214E+01 -.502E+01 -.629E+01 -.398E-04 0.137E-03 0.256E-03
-----------------------------------------------------------------------------------------------
-.926E+02 -.844E+02 0.481E+02 -.199E-12 -.284E-13 0.387E-11 0.926E+02 0.844E+02 -.480E+02 0.789E-03 -.381E-02 -.823E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.041575 0.012624 0.035353
3.58065 1.22216 7.20237 -0.056860 -0.053093 0.028637
2.95772 0.87638 14.27860 0.011118 -0.002600 -0.024318
0.91763 3.88766 3.51309 -0.025246 -0.008034 0.094144
0.84938 3.73618 10.84339 -0.215850 0.285766 -0.639890
3.36384 3.62790 5.36278 0.018665 0.007116 0.075797
3.31928 3.42050 12.58487 -0.015874 -0.002348 0.048198
1.19462 6.16473 8.95528 -0.035186 -0.148462 0.104849
3.63807 6.09720 7.19090 0.027433 0.019347 0.109330
3.07518 5.83505 14.37584 -0.119586 -0.021573 -0.183207
1.04515 8.74535 3.44062 0.021171 -0.006167 0.101050
0.79931 8.55019 10.86674 0.188931 -0.008877 -0.055856
3.44327 8.50887 5.35962 -0.006047 -0.041843 0.107485
3.30091 8.20742 12.61586 -0.010113 -0.022615 0.028186
6.02722 1.70194 9.06670 0.054502 -0.094578 -0.215956
8.41137 0.97806 7.22696 0.065530 0.004181 0.012984
7.90563 1.20243 14.46067 -0.012826 0.006213 -0.007389
5.75312 3.60997 3.48643 0.012355 0.015634 0.094055
5.78579 4.15253 10.80634 -0.180530 0.882991 -0.320631
8.19149 3.40094 5.38287 0.024397 0.005110 0.093853
8.10329 3.45210 12.56347 0.009240 -0.014007 -0.019717
6.09912 6.62892 9.02959 -0.063793 -0.055019 0.127818
8.47371 5.90592 7.15372 -0.011061 0.033370 0.087431
7.93865 6.42144 15.31494 0.020849 -0.014031 -0.008225
5.82431 8.48726 3.46446 -0.002959 0.014693 0.094405
5.68854 9.02657 10.85883 0.340970 -0.646367 0.520407
8.28989 8.29991 5.31138 0.006713 -0.008341 0.134263
8.12768 8.35062 12.77735 -0.001322 -0.024014 0.003145
9.39524 3.79908 15.24111 -0.012021 0.011357 0.018637
5.29080 2.13706 15.31315 -0.003376 -0.007661 -0.016786
6.09792 4.71615 16.92551 0.222506 -0.147924 -0.078025
0.63546 0.18203 2.42785 -0.013158 -0.007527 -0.033554
0.73207 0.31376 10.27931 -0.128970 0.032893 -0.128099
2.87554 2.37976 6.29488 -0.006609 0.043864 -0.024358
2.98280 1.84255 12.95152 0.015748 -0.004170 0.014982
1.44258 2.65182 2.52740 0.007125 0.005040 -0.044157
1.45982 2.72874 9.72879 -0.024783 -0.073027 -0.038816
4.01271 4.80434 6.28263 0.006911 -0.111352 -0.061360
3.43497 4.31385 13.94693 0.000809 -0.025826 -0.011954
4.47080 3.04400 4.31939 0.059833 -0.023302 -0.055131
4.30768 3.68722 11.26732 -0.498677 -0.663529 1.338874
2.10813 4.27747 4.56105 -0.072179 0.018671 -0.059169
1.86444 3.95694 12.05528 0.000874 -0.002328 -0.002194
2.54297 0.71836 8.35384 0.043202 0.000415 -0.028956
1.46363 0.73249 14.91957 -0.005489 0.003832 -0.000268
0.07447 1.44374 7.88135 -0.019446 0.029955 -0.045898
8.72733 2.26819 15.41493 0.000909 0.016348 0.005376
0.43282 5.10407 2.57692 0.003381 -0.001276 -0.021739
0.62879 5.16990 10.11027 -0.215750 0.100438 -0.314044
2.94232 7.26556 6.29074 -0.023984 0.084149 -0.070012
3.61257 6.70513 13.09924 0.006425 0.009605 -0.012929
1.55355 7.46494 2.50534 0.000868 -0.014109 -0.036123
1.34154 7.61766 9.66182 -0.022805 0.084391 0.076139
4.04763 9.70253 6.29233 0.017209 -0.064622 -0.047022
3.62556 9.19874 13.86753 -0.002743 0.007472 0.010491
4.58206 7.92083 4.35471 0.066223 0.006725 -0.047370
4.22387 8.51366 11.33720 0.435419 0.309145 -0.560471
2.21342 9.14452 4.50882 -0.071832 0.020049 -0.059882
1.75412 8.47616 12.18269 -0.004670 0.015088 -0.015024
2.63791 5.65983 8.40368 0.019411 0.019828 -0.053455
0.21787 6.29261 7.66720 0.006815 0.044856 -0.050444
9.09226 5.32434 15.86834 -0.015477 0.015306 -0.013299
5.37499 9.65934 2.45523 0.032437 -0.020076 -0.030852
5.54627 0.81586 10.35004 0.082737 -0.040051 0.232871
7.90330 1.93310 6.01566 -0.023290 0.066114 -0.033824
7.60294 1.96085 13.03250 0.002629 0.007197 0.002245
6.27660 2.34148 2.54339 -0.003109 -0.009649 -0.037382
6.35765 3.19769 9.61702 0.056094 -0.045699 0.196787
8.50401 4.36893 6.64983 -0.002605 -0.109464 -0.089287
8.90847 4.19944 13.73658 -0.004507 0.013929 -0.018777
9.43985 3.24281 4.36181 0.097472 -0.017886 -0.078545
9.16057 3.21527 11.41894 1.094112 -0.287918 -1.718270
6.91752 3.98328 4.56456 -0.073701 0.020824 -0.056287
6.81773 4.26392 12.05900 -0.007434 0.005054 0.003281
7.33201 0.98390 8.43668 -0.098579 0.031531 0.059851
6.49711 0.97237 15.28482 -0.012457 0.009791 -0.010816
4.89063 1.84584 7.92346 0.035911 0.016856 0.047649
3.83121 1.45556 15.54200 0.022517 0.005477 0.005712
5.33828 4.79881 2.48351 0.016310 0.009922 -0.050812
5.66636 5.67604 10.26968 -0.182469 0.019155 -0.317498
7.98832 6.81285 5.89714 -0.018653 0.074335 -0.068813
8.01002 7.01442 13.75799 0.002646 0.002649 0.027387
6.31671 7.20436 2.52549 0.008239 -0.000880 -0.032502
6.25662 8.12866 9.63391 -0.012971 0.110457 -0.058713
8.60621 9.23844 6.60336 0.006083 -0.078928 -0.065316
8.60376 9.54127 13.91717 0.020528 0.032234 -0.005598
9.53717 8.16664 4.29089 0.095804 -0.003991 -0.076240
9.06503 8.10797 11.39279 -0.935225 0.211007 1.963641
7.01990 8.89665 4.49628 -0.083063 0.052873 -0.079572
6.69339 8.85750 12.17064 0.016677 0.008218 0.013735
7.50172 6.09504 8.43550 0.005970 -0.018675 -0.032508
6.55334 5.59048 15.59559 0.005502 0.034338 0.016941
5.00684 6.67406 7.83667 -0.035346 0.013214 -0.085994
3.89120 6.02956 15.75735 0.045313 0.214820 0.384496
5.48083 3.28779 16.42214 -0.008679 -0.007494 -0.003355
5.29037 2.71437 13.76625 0.000443 -0.008817 0.024766
8.12881 7.64511 16.39367 -0.004490 -0.005663 -0.004562
1.17973 3.57276 15.73516 0.000382 -0.003255 0.001578
1.52620 6.33745 14.54978 0.008777 0.003564 -0.007269
7.40223 4.24027 17.82982 -0.000365 -0.016866 -0.002735
5.10883 5.54128 17.94964 -0.133419 0.088787 -0.092098
0.94317 1.12583 2.52410 -0.000721 -0.005420 0.006165
1.88421 2.93589 1.71068 0.006989 -0.012378 0.020432
0.87289 5.99837 2.57787 -0.000381 -0.008343 0.011677
1.98471 7.71363 1.67129 0.001235 -0.009738 0.035313
5.71013 0.85173 2.54231 0.001289 -0.014627 -0.011571
6.65283 2.60701 1.68821 0.002172 -0.006661 0.025944
5.71277 5.72099 2.54868 0.005610 -0.006982 0.009127
6.70632 7.45709 1.67235 0.008103 -0.012077 0.031847
5.97033 2.27719 13.20527 0.006754 0.020578 0.004317
0.78555 0.17710 14.48595 -0.006052 -0.001971 -0.006707
7.51975 8.39892 16.31580 0.019230 0.012686 0.012725
1.42487 2.62401 15.76055 0.015753 -0.002443 0.001318
1.02288 6.03085 15.33093 -0.025164 0.006681 -0.013417
8.09631 4.90558 17.96492 0.052845 -0.006461 -0.004711
5.38246 5.43658 18.87201 0.065527 -0.036754 0.176388
3.61548 6.62795 16.47131 0.055842 -0.140978 -0.182322
-----------------------------------------------------------------------------------
total drift: -0.025584 -0.006878 0.025994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5953953646 eV
energy without entropy= -846.7467686646 energy(sigma->0) = -846.64585313
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.501 2.114
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.511 2.139
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.456 2.006
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.949 0.467 2.038
30 0.625 0.971 0.492 2.088
31 0.622 0.952 0.472 2.046
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 4.238
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 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
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 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 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 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.979 0.010 4.229
95 1.228 3.002 0.005 4.234
96 1.247 2.976 0.011 4.233
97 1.244 2.954 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.244 2.954 0.011 4.209
101 1.247 2.953 0.011 4.211
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.162
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.15 239.31 16.11 363.57
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1099.863
User time (sec): 899.941
System time (sec): 199.922
Elapsed time (sec): 1100.684
Maximum memory used (kb): 953720.
Average memory used (kb): N/A
Minor page faults: 351199
Major page faults: 0
Voluntary context switches: 25869