iterations/neb0_image09_iter71_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 22:38:31
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 35 1.64 78 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- 39 1.62 94 1.62 51 1.63 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 1.64 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 1.63
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 1.64
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 0.672 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 0.96 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 0.759 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 0.96
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
0.303502670 0.089944460 0.609469250
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340616200 0.351050690 0.537184290
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315571730 0.598825830 0.613580770
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338767050 0.842236260 0.538505990
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811368750 0.123378450 0.617232600
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831565410 0.354265160 0.536264230
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814685200 0.658916330 0.653703900
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834117450 0.856940210 0.545393920
0.964167110 0.389849680 0.650562070
0.542992180 0.219352480 0.653659460
0.625772530 0.484044620 0.722433200
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306116790 0.189067540 0.552841080
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352544150 0.442701580 0.595312070
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191330530 0.406080800 0.514572560
0.260968990 0.073721060 0.356579720
0.150227090 0.075176050 0.636833640
0.007642540 0.148162020 0.336411780
0.895649010 0.232710990 0.657966460
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370810600 0.688118230 0.559171100
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372073580 0.944015410 0.591921820
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180020020 0.869773890 0.520011450
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933131720 0.546371050 0.677329620
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780258160 0.201175350 0.556277570
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914251240 0.430933690 0.586348650
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699677400 0.437566240 0.514734690
0.752439570 0.100971920 0.360115750
0.666787640 0.099713340 0.652425200
0.501895550 0.189427200 0.338209490
0.393220990 0.149325520 0.663407840
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822018710 0.719837080 0.587244810
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882930470 0.979131990 0.594044990
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686895250 0.908984370 0.519499960
0.769855280 0.625497020 0.360065400
0.672487520 0.573634360 0.665638730
0.513820880 0.684917630 0.334504850
0.399283040 0.618966290 0.672799700
0.562457790 0.337319820 0.700952470
0.542953710 0.278550900 0.587598250
0.834164850 0.784554050 0.699748220
0.121057250 0.366617250 0.671647100
0.156675320 0.650380170 0.621063360
0.759476080 0.435130260 0.761010090
0.524268440 0.568775310 0.766159870
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
0.612730470 0.233632170 0.563645560
0.080663170 0.018192890 0.618332100
0.771631380 0.861880200 0.696401180
0.146186400 0.269241690 0.672726890
0.105034900 0.618866500 0.654413180
0.830788760 0.503383260 0.766817600
0.552351730 0.557919210 0.805592630
0.371182870 0.680104090 0.702987390
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
0.30350267 0.08994446 0.60946925
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34061620 0.35105069 0.53718429
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31557173 0.59882583 0.61358077
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33876705 0.84223626 0.53850599
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81136875 0.12337845 0.61723260
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83156541 0.35426516 0.53626423
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81468520 0.65891633 0.65370390
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83411745 0.85694021 0.54539392
0.96416711 0.38984968 0.65056207
0.54299218 0.21935248 0.65365946
0.62577253 0.48404462 0.72243320
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30611679 0.18906754 0.55284108
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35254415 0.44270158 0.59531207
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19133053 0.40608080 0.51457256
0.26096899 0.07372106 0.35657972
0.15022709 0.07517605 0.63683364
0.00764254 0.14816202 0.33641178
0.89564901 0.23271099 0.65796646
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37081060 0.68811823 0.55917110
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37207358 0.94401541 0.59192182
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18002002 0.86977389 0.52001145
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93313172 0.54637105 0.67732962
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78025816 0.20117535 0.55627757
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91425124 0.43093369 0.58634865
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69967740 0.43756624 0.51473469
0.75243957 0.10097192 0.36011575
0.66678764 0.09971334 0.65242520
0.50189555 0.18942720 0.33820949
0.39322099 0.14932552 0.66340784
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82201871 0.71983708 0.58724481
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88293047 0.97913199 0.59404499
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68689525 0.90898437 0.51949996
0.76985528 0.62549702 0.36006540
0.67248752 0.57363436 0.66563873
0.51382088 0.68491763 0.33450485
0.39928304 0.61896629 0.67279970
0.56245779 0.33731982 0.70095247
0.54295371 0.27855090 0.58759825
0.83416485 0.78455405 0.69974822
0.12105725 0.36661725 0.67164710
0.15667532 0.65038017 0.62106336
0.75947608 0.43513026 0.76101009
0.52426844 0.56877531 0.76615987
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
0.61273047 0.23363217 0.56364556
0.08066317 0.01819289 0.61833210
0.77163138 0.86188020 0.69640118
0.14618640 0.26924169 0.67272689
0.10503490 0.61886650 0.65441318
0.83078876 0.50338326 0.76681760
0.55235173 0.55791921 0.80559263
0.37118287 0.68010409 0.70298739
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95742714 0.87644760 14.27845056
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31907325 3.42075026 12.58498165
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07503192 5.83515051 14.37477393
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30105454 8.20701963 12.61594601
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90623674 1.20223910 14.46032784
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10303946 3.45207308 12.56342678
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93855329 6.42069157 15.31476578
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12790735 8.35029963 12.77731423
9.39515285 3.79882003 15.24116000
5.29108956 2.13744076 15.31372466
6.09772778 4.71668567 16.92493383
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98289996 1.84233461 12.95178391
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43530301 4.31382586 13.94678068
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86438591 3.95698126 12.05524127
2.54296535 0.71836160 8.35383557
1.46386084 0.73253949 14.91953473
0.07447136 1.44373813 7.88134753
8.72749056 2.26761035 15.41462768
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61329715 6.70524423 13.10008160
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62560403 9.19878824 13.86735498
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75417268 8.47535511 12.18266185
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09273408 5.32401435 15.86826159
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60308519 1.96031699 13.03229290
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90875664 4.19915577 13.73678854
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81788048 4.26378546 12.05903960
7.33201195 0.98390270 8.43667655
6.49739214 0.97163869 15.28480881
4.89063085 1.84583925 7.92346370
3.83167116 1.45507565 15.54210659
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01001336 7.01432286 13.75778349
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60355704 9.54097543 13.91709593
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69332712 8.85743458 12.17067882
7.50171620 6.09504312 8.43549697
6.55293359 5.58967677 15.59437116
5.00683508 6.67405656 7.83667258
3.89074171 6.03140560 15.76213608
5.48076869 3.28695227 16.42169016
5.29071470 2.71428911 13.76606377
8.12836923 7.64494572 16.39347738
1.17962058 3.57243580 15.73513333
1.52669445 6.33751250 14.55007366
7.40057796 4.24004850 17.82870087
5.10863945 5.54232863 17.94934826
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
5.97064177 2.27658663 13.20490781
0.78600774 0.17727734 14.48608657
7.51902309 8.39843647 16.31506400
1.42448706 2.62357718 15.76043031
1.02349368 6.03043321 15.33138257
8.09547153 4.90512757 17.96475735
5.38229201 5.43654332 18.87316635
3.61692466 6.62715189 16.46936362
--------------------------------------------------------------------------------------------------------
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 1358 (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) : 0.4224038E+04 (-0.2387686E+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 = 46149.28209754
-Hartree energ DENC = -76254.56587857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92930726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00805426
eigenvalues EBANDS = -1943.67544815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.03804875 eV
energy without entropy = 4224.02999449 energy(sigma->0) = 4224.03536399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654426E+04 (-0.4555891E+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 = 46149.28209754
-Hartree energ DENC = -76254.56587857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92930726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02014518
eigenvalues EBANDS = -6598.11403547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.38844765 eV
energy without entropy = -430.40859284 energy(sigma->0) = -430.39516272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126479E+03 (-0.5104844E+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 = 46149.28209754
-Hartree energ DENC = -76254.56587857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92930726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18580887
eigenvalues EBANDS = -7110.92764241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.03639091 eV
energy without entropy = -943.22219978 energy(sigma->0) = -943.09832720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222415E+02 (-0.1217913E+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 = 46149.28209754
-Hartree energ DENC = -76254.56587857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92930726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18964625
eigenvalues EBANDS = -7123.15562552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.26053663 eV
energy without entropy = -955.45018288 energy(sigma->0) = -955.32375205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4024134E+00 (-0.4018798E+00)
number of electron 560.0000397 magnetization
augmentation part 51.8816835 magnetization
Broyden mixing:
rms(total) = 0.81256E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -76254.56587857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92930726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18946346
eigenvalues EBANDS = -7123.55785617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66295007 eV
energy without entropy = -955.85241353 energy(sigma->0) = -955.72610456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080191E+03 (-0.4717003E+02)
number of electron 560.0000334 magnetization
augmentation part 42.2415628 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+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 = 46149.28209754
-Hartree energ DENC = -77578.21404314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79201102
PAW double counting = 45908.47292520 -45511.84199959
entropy T*S EENTRO = 0.06467789
eigenvalues EBANDS = -5751.91668897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64384906 eV
energy without entropy = -847.70852695 energy(sigma->0) = -847.66540836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5561858E+00 (-0.1466422E+01)
number of electron 560.0000332 magnetization
augmentation part 41.5593034 magnetization
Broyden mixing:
rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01
rms(prec ) = 0.15053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.2833 1.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -77797.92082921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94034705
PAW double counting = 65540.21282579 -65143.26287898
entropy T*S EENTRO = 0.10556416
eigenvalues EBANDS = -5543.16196062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08766328 eV
energy without entropy = -847.19322744 energy(sigma->0) = -847.12285134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3474430E+00 (-0.1648970E+00)
number of electron 560.0000335 magnetization
augmentation part 41.7755605 magnetization
Broyden mixing:
rms(total) = 0.60587E+00 rms(broyden)= 0.60579E+00
rms(prec ) = 0.62446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
1.0726 1.0726 2.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -77913.39576447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97509749
PAW double counting = 75832.23181465 -75435.31275898
entropy T*S EENTRO = 0.05245027
eigenvalues EBANDS = -5431.29032778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74022028 eV
energy without entropy = -846.79267055 energy(sigma->0) = -846.75770370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9824021E-01 (-0.6625785E-01)
number of electron 560.0000335 magnetization
augmentation part 41.7037233 magnetization
Broyden mixing:
rms(total) = 0.13107E+00 rms(broyden)= 0.13096E+00
rms(prec ) = 0.14552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
2.4688 1.1941 1.0973 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78033.33880832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26665790
PAW double counting = 83037.40968128 -82641.05594864
entropy T*S EENTRO = 0.07988251
eigenvalues EBANDS = -5316.00271331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64198007 eV
energy without entropy = -846.72186257 energy(sigma->0) = -846.66860757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.2596857E-01 (-0.1514789E-01)
number of electron 560.0000335 magnetization
augmentation part 41.6692972 magnetization
Broyden mixing:
rms(total) = 0.12146E+00 rms(broyden)= 0.12107E+00
rms(prec ) = 0.14217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.4815 1.3043 1.0370 0.8857 0.5399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78064.11824905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19454431
PAW double counting = 83192.97418264 -82796.62172705
entropy T*S EENTRO = 0.12762494
eigenvalues EBANDS = -5286.17165581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61601149 eV
energy without entropy = -846.74363644 energy(sigma->0) = -846.65855314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.8542067E-02 (-0.7788332E-02)
number of electron 560.0000333 magnetization
augmentation part 41.6669012 magnetization
Broyden mixing:
rms(total) = 0.11601E+00 rms(broyden)= 0.11538E+00
rms(prec ) = 0.13088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
2.5393 1.2144 1.1008 0.9325 0.9325 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78071.26223576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29281770
PAW double counting = 83073.08222389 -82676.69471945
entropy T*S EENTRO = 0.13403846
eigenvalues EBANDS = -5279.15886280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60746943 eV
energy without entropy = -846.74150788 energy(sigma->0) = -846.65214891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) : 0.3718421E-02 (-0.1118268E-01)
number of electron 560.0000335 magnetization
augmentation part 41.6730131 magnetization
Broyden mixing:
rms(total) = 0.74902E-01 rms(broyden)= 0.74386E-01
rms(prec ) = 0.96681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.5494 1.8002 1.0171 1.0171 1.0060 0.4697 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78081.61477041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41642346
PAW double counting = 83070.77475470 -82674.35370092
entropy T*S EENTRO = 0.13335929
eigenvalues EBANDS = -5268.95908566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60375100 eV
energy without entropy = -846.73711030 energy(sigma->0) = -846.64820410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.1078269E-01 (-0.1296500E-01)
number of electron 560.0000333 magnetization
augmentation part 41.6732917 magnetization
Broyden mixing:
rms(total) = 0.81625E-01 rms(broyden)= 0.80969E-01
rms(prec ) = 0.10082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
2.5696 1.5929 1.0707 1.0707 1.0551 0.4382 0.4382 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78094.07158740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55569712
PAW double counting = 82778.83695490 -82382.35431630
entropy T*S EENTRO = 0.14218545
eigenvalues EBANDS = -5256.70117061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59296831 eV
energy without entropy = -846.73515376 energy(sigma->0) = -846.64036346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.7652504E-02 (-0.3238823E-02)
number of electron 560.0000334 magnetization
augmentation part 41.6700784 magnetization
Broyden mixing:
rms(total) = 0.29119E-01 rms(broyden)= 0.28521E-01
rms(prec ) = 0.40282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
2.4810 2.3412 0.9992 0.9992 1.0309 1.0309 0.3964 0.3964 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78099.84548359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60187978
PAW double counting = 82775.77859263 -82379.28949083
entropy T*S EENTRO = 0.14376168
eigenvalues EBANDS = -5250.97384401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58531581 eV
energy without entropy = -846.72907749 energy(sigma->0) = -846.63323637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2846677E-03 (-0.1713343E-02)
number of electron 560.0000333 magnetization
augmentation part 41.6685972 magnetization
Broyden mixing:
rms(total) = 0.47373E-01 rms(broyden)= 0.47155E-01
rms(prec ) = 0.63861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.5220 2.5220 1.0020 1.0020 1.0451 1.0451 0.6357 0.5102 0.4234 0.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78114.25900640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70718408
PAW double counting = 82541.39913115 -82144.86102566
entropy T*S EENTRO = 0.14690925
eigenvalues EBANDS = -5236.71806143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58560048 eV
energy without entropy = -846.73250972 energy(sigma->0) = -846.63457022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2708286E-02 (-0.7956503E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6670188 magnetization
Broyden mixing:
rms(total) = 0.26607E-01 rms(broyden)= 0.26458E-01
rms(prec ) = 0.35019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
2.6150 2.5227 1.1528 1.1528 1.0762 1.0762 0.8641 0.4442 0.4442 0.4102
0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78124.05216593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75620354
PAW double counting = 82490.71059136 -82094.15294657
entropy T*S EENTRO = 0.14736668
eigenvalues EBANDS = -5226.99120981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58289219 eV
energy without entropy = -846.73025887 energy(sigma->0) = -846.63201442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.6464311E-03 (-0.4138158E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6687952 magnetization
Broyden mixing:
rms(total) = 0.16956E-01 rms(broyden)= 0.16796E-01
rms(prec ) = 0.22094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
2.7707 2.4780 1.1733 1.1733 1.1288 1.1288 0.9187 0.5348 0.5348 0.5620
0.4100 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78132.50519971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77869872
PAW double counting = 82476.39364669 -82079.82139768
entropy T*S EENTRO = 0.14841746
eigenvalues EBANDS = -5218.57697264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58353862 eV
energy without entropy = -846.73195608 energy(sigma->0) = -846.63301111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1789338E-02 (-0.2108510E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6687375 magnetization
Broyden mixing:
rms(total) = 0.12192E-01 rms(broyden)= 0.12170E-01
rms(prec ) = 0.16386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
3.1462 2.5550 1.3776 1.3776 1.1486 1.1486 0.8603 0.8603 0.6073 0.4972
0.4972 0.4080 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78139.86741439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80567396
PAW double counting = 82481.94064355 -82085.36302973
entropy T*S EENTRO = 0.15030301
eigenvalues EBANDS = -5211.25077289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58532796 eV
energy without entropy = -846.73563096 energy(sigma->0) = -846.63542896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3791782E-02 (-0.3211311E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6687499 magnetization
Broyden mixing:
rms(total) = 0.15495E-01 rms(broyden)= 0.15398E-01
rms(prec ) = 0.20192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
3.6087 2.5829 1.7634 1.1976 1.1976 1.1010 0.9288 0.9288 0.6079 0.6079
0.5055 0.5055 0.4042 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78149.14044173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83562534
PAW double counting = 82475.26654263 -82078.68175145
entropy T*S EENTRO = 0.15164151
eigenvalues EBANDS = -5202.02000457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58911974 eV
energy without entropy = -846.74076125 energy(sigma->0) = -846.63966691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2079302E-02 (-0.1262110E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6683268 magnetization
Broyden mixing:
rms(total) = 0.10576E-01 rms(broyden)= 0.10558E-01
rms(prec ) = 0.12692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
3.6376 2.5931 2.0957 1.0546 1.0546 1.0961 1.1196 1.1196 0.7315 0.7315
0.4871 0.4871 0.4497 0.4130 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78153.38926023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84270424
PAW double counting = 82497.09183682 -82100.50866775
entropy T*S EENTRO = 0.15139366
eigenvalues EBANDS = -5197.77847432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59119904 eV
energy without entropy = -846.74259271 energy(sigma->0) = -846.64166360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1332790E-02 (-0.5577068E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6680434 magnetization
Broyden mixing:
rms(total) = 0.59825E-02 rms(broyden)= 0.59317E-02
rms(prec ) = 0.70725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
4.0931 2.6273 2.0342 1.2209 1.2209 1.0878 1.0878 1.0870 0.8108 0.8108
0.6268 0.5054 0.5054 0.5157 0.4072 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78155.59859222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84672217
PAW double counting = 82516.63632625 -82120.05660044
entropy T*S EENTRO = 0.15124162
eigenvalues EBANDS = -5195.57089775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59253183 eV
energy without entropy = -846.74377345 energy(sigma->0) = -846.64294571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1522178E-02 (-0.2622301E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6676339 magnetization
Broyden mixing:
rms(total) = 0.40205E-02 rms(broyden)= 0.40159E-02
rms(prec ) = 0.49342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
5.2055 2.6386 2.3853 1.3835 1.3835 0.9248 0.9248 1.0536 1.0536 0.9527
0.7511 0.7511 0.4955 0.4955 0.4783 0.4089 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78158.01205187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85336346
PAW double counting = 82520.53072483 -82123.95281697
entropy T*S EENTRO = 0.15159539
eigenvalues EBANDS = -5193.16413738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59405401 eV
energy without entropy = -846.74564940 energy(sigma->0) = -846.64458581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.1214082E-02 (-0.1507116E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6675231 magnetization
Broyden mixing:
rms(total) = 0.26370E-02 rms(broyden)= 0.26178E-02
rms(prec ) = 0.32345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
6.0373 2.6106 2.4522 1.5853 1.5853 1.0246 1.0246 1.0585 1.0585 0.8917
0.8917 0.7685 0.7685 0.4960 0.4960 0.4787 0.4088 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78160.07550240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85633697
PAW double counting = 82530.22712901 -82133.65119075
entropy T*S EENTRO = 0.15150463
eigenvalues EBANDS = -5191.10281409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59526809 eV
energy without entropy = -846.74677273 energy(sigma->0) = -846.64576964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.6468172E-03 (-0.9600565E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6675639 magnetization
Broyden mixing:
rms(total) = 0.15925E-02 rms(broyden)= 0.15810E-02
rms(prec ) = 0.18447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
6.7340 2.7086 2.3187 2.3187 1.1890 1.1890 1.1316 1.1316 0.9707 0.9707
0.9636 0.7344 0.7344 0.6961 0.2294 0.4964 0.4964 0.4086 0.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78160.95414767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85558030
PAW double counting = 82531.28761323 -82134.71218752
entropy T*S EENTRO = 0.15151315
eigenvalues EBANDS = -5190.22355493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59591491 eV
energy without entropy = -846.74742806 energy(sigma->0) = -846.64641929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2533342E-03 (-0.1710116E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6675136 magnetization
Broyden mixing:
rms(total) = 0.95160E-03 rms(broyden)= 0.94863E-03
rms(prec ) = 0.11096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
7.1033 2.9097 2.5092 2.1327 1.1274 1.1274 1.2034 1.2034 1.0209 1.0209
0.9521 0.7475 0.7475 0.8469 0.8469 0.2294 0.4965 0.4965 0.4087 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78161.15698657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85498131
PAW double counting = 82530.75622125 -82134.18124791
entropy T*S EENTRO = 0.15138650
eigenvalues EBANDS = -5190.01979136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59616824 eV
energy without entropy = -846.74755474 energy(sigma->0) = -846.64663041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1383260E-03 (-0.1115095E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6674986 magnetization
Broyden mixing:
rms(total) = 0.75878E-03 rms(broyden)= 0.75767E-03
rms(prec ) = 0.88519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
7.3074 3.1588 2.5535 1.9413 1.9413 1.1882 1.1882 1.1077 1.1077 0.9441
0.9441 0.8842 0.8842 0.7488 0.7488 0.7112 0.2294 0.4964 0.4964 0.4087
0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78161.26312320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85445604
PAW double counting = 82531.84267064 -82135.26788575
entropy T*S EENTRO = 0.15132302
eigenvalues EBANDS = -5189.91301585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59630657 eV
energy without entropy = -846.74762959 energy(sigma->0) = -846.64674758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8250191E-04 (-0.8762755E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6675237 magnetization
Broyden mixing:
rms(total) = 0.34632E-03 rms(broyden)= 0.34497E-03
rms(prec ) = 0.44307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
7.5331 3.4761 2.5817 2.1659 2.1659 1.2929 1.2929 1.0808 1.0808 1.0508
1.0508 0.9532 0.9532 0.7455 0.7455 0.7437 0.7437 0.2294 0.4964 0.4964
0.4087 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78161.29719129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85416158
PAW double counting = 82531.86894744 -82135.29407178
entropy T*S EENTRO = 0.15132111
eigenvalues EBANDS = -5189.87882466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59638907 eV
energy without entropy = -846.74771018 energy(sigma->0) = -846.64682944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4041626E-04 (-0.4098644E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6675188 magnetization
Broyden mixing:
rms(total) = 0.34440E-03 rms(broyden)= 0.34409E-03
rms(prec ) = 0.43693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
7.8146 3.7412 2.6184 2.5135 1.4624 1.4624 1.4587 1.2016 1.2016 1.1094
1.1094 0.9426 0.9426 0.7447 0.7447 0.8397 0.7192 0.7192 0.2294 0.4964
0.4964 0.4087 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78161.30975440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85406570
PAW double counting = 82530.52461830 -82133.94955223
entropy T*S EENTRO = 0.15129109
eigenvalues EBANDS = -5189.86636649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59642949 eV
energy without entropy = -846.74772058 energy(sigma->0) = -846.64685985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1099514E-04 (-0.1891475E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6675227 magnetization
Broyden mixing:
rms(total) = 0.24372E-03 rms(broyden)= 0.24198E-03
rms(prec ) = 0.27288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
7.8456 4.0822 2.6106 2.6106 1.9370 1.2245 1.2245 1.3233 1.3233 1.0083
1.0083 1.0557 1.0557 0.9205 0.9205 0.7435 0.7435 0.7463 0.7463 0.2294
0.4964 0.4964 0.4087 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78161.32135739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85418618
PAW double counting = 82529.90946965 -82133.33429798
entropy T*S EENTRO = 0.15126944
eigenvalues EBANDS = -5189.85497893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59644048 eV
energy without entropy = -846.74770992 energy(sigma->0) = -846.64686363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.5773756E-05 (-0.1052018E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6675227 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.28209754
-Hartree energ DENC = -78161.30116529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85420448
PAW double counting = 82529.85548655 -82133.28029100
entropy T*S EENTRO = 0.15122812
eigenvalues EBANDS = -5189.87517765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59644626 eV
energy without entropy = -846.74767438 energy(sigma->0) = -846.64685563
--------------------------------------------------------------------------------------------------------
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 -90.0909 2 -90.1094 3 -90.1442 4 -89.9218 5 -89.9647
6 -90.1059 7 -90.2684 8 -90.0483 9 -90.0650 10 -89.6045
11 -89.9214 12 -90.2137 13 -90.1036 14 -90.0037 15 -90.2143
16 -90.0707 17 -90.9450 18 -89.9257 19 -90.1856 20 -90.0752
21 -90.2481 22 -90.0095 23 -89.9988 24 -90.5351 25 -89.9266
26 -90.3255 27 -90.0866 28 -91.0676 29 -90.6395 30 -90.3977
31 -90.1244 32 -75.4762 33 -76.0751 34 -75.9853 35 -76.0196
36 -76.4706 37 -75.9471 38 -75.9802 39 -75.6475 40 -75.9876
41 -76.1332 42 -76.0089 43 -75.7450 44 -75.9703 45 -76.2469
46 -75.9460 47 -76.4763 48 -75.4590 49 -75.9369 50 -75.9401
51 -75.8258 52 -76.4574 53 -76.0668 54 -75.9968 55 -76.1074
56 -75.9952 57 -76.0855 58 -76.0050 59 -76.1501 60 -75.9412
61 -75.9131 62 -76.3230 63 -75.4651 64 -76.2503 65 -75.9477
66 -76.6932 67 -76.5037 68 -76.1983 69 -75.9496 70 -76.3838
71 -76.0081 72 -76.1868 73 -76.0014 74 -76.3385 75 -76.0102
76 -76.4851 77 -76.0602 78 -76.1890 79 -75.4633 80 -75.8741
81 -75.9298 82 -76.3687 83 -76.5087 84 -75.9830 85 -75.9787
86 -76.7103 87 -76.0183 88 -76.3173 89 -76.0143 90 -76.2320
91 -75.9476 92 -76.0110 93 -75.9594 94 -75.7547 95 -76.2463
96 -76.1957 97 -76.1461 98 -76.1369 99 -75.7311 100 -75.7698
101 -75.9838 102 -38.9560 103 -40.7016 104 -38.9693 105 -40.6806
106 -38.9383 107 -40.7290 108 -38.9568 109 -40.7352 110 -40.1834
111 -40.2268 112 -40.4077 113 -40.0005 114 -39.7509 115 -40.1038
116 -40.3343 117 -40.0923
E-fermi : -2.3063 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1864 2.00000
2 -21.6798 2.00000
3 -21.6115 2.00000
4 -21.5202 2.00000
5 -21.4912 2.00000
6 -21.3727 2.00000
7 -21.3700 2.00000
8 -21.3472 2.00000
9 -21.3165 2.00000
10 -21.2772 2.00000
11 -21.2677 2.00000
12 -21.2505 2.00000
13 -21.1733 2.00000
14 -21.1102 2.00000
15 -21.0061 2.00000
16 -20.9620 2.00000
17 -20.9184 2.00000
18 -20.9048 2.00000
19 -20.8118 2.00000
20 -20.8052 2.00000
21 -20.7704 2.00000
22 -20.7640 2.00000
23 -20.7499 2.00000
24 -20.6856 2.00000
25 -20.5764 2.00000
26 -20.5107 2.00000
27 -20.4424 2.00000
28 -20.4011 2.00000
29 -20.3371 2.00000
30 -20.3207 2.00000
31 -20.3098 2.00000
32 -20.2759 2.00000
33 -20.2416 2.00000
34 -20.1784 2.00000
35 -20.1638 2.00000
36 -20.1175 2.00000
37 -20.0884 2.00000
38 -20.0716 2.00000
39 -20.0539 2.00000
40 -20.0218 2.00000
41 -19.9856 2.00000
42 -19.9338 2.00000
43 -19.9239 2.00000
44 -19.9078 2.00000
45 -19.8694 2.00000
46 -19.8437 2.00000
47 -19.8223 2.00000
48 -19.7984 2.00000
49 -19.7959 2.00000
50 -19.7384 2.00000
51 -19.7301 2.00000
52 -19.7194 2.00000
53 -19.7020 2.00000
54 -19.6858 2.00000
55 -19.6676 2.00000
56 -19.6643 2.00000
57 -19.6543 2.00000
58 -19.6475 2.00000
59 -19.6374 2.00000
60 -19.6367 2.00000
61 -19.6265 2.00000
62 -19.6189 2.00000
63 -19.6153 2.00000
64 -19.5967 2.00000
65 -19.5820 2.00000
66 -19.5690 2.00000
67 -19.5559 2.00000
68 -19.5492 2.00000
69 -19.5466 2.00000
70 -19.4117 2.00000
71 -11.5266 2.00000
72 -11.0919 2.00000
73 -11.0070 2.00000
74 -10.7625 2.00000
75 -10.7472 2.00000
76 -10.7113 2.00000
77 -10.6921 2.00000
78 -10.6502 2.00000
79 -10.6220 2.00000
80 -10.4815 2.00000
81 -10.3255 2.00000
82 -9.9674 2.00000
83 -9.9522 2.00000
84 -9.8824 2.00000
85 -9.7774 2.00000
86 -9.7585 2.00000
87 -9.7424 2.00000
88 -9.6824 2.00000
89 -9.6699 2.00000
90 -9.5753 2.00000
91 -9.5575 2.00000
92 -9.2371 2.00000
93 -8.9979 2.00000
94 -8.8999 2.00000
95 -8.8589 2.00000
96 -8.7968 2.00000
97 -8.7393 2.00000
98 -8.7188 2.00000
99 -8.6134 2.00000
100 -8.5675 2.00000
101 -8.5393 2.00000
102 -8.5001 2.00000
103 -8.4085 2.00000
104 -8.3491 2.00000
105 -8.2865 2.00000
106 -8.2277 2.00000
107 -8.1639 2.00000
108 -8.1118 2.00000
109 -8.0288 2.00000
110 -8.0188 2.00000
111 -8.0075 2.00000
112 -7.9884 2.00000
113 -7.8972 2.00000
114 -7.8801 2.00000
115 -7.8707 2.00000
116 -7.8284 2.00000
117 -7.8158 2.00000
118 -7.7998 2.00000
119 -7.7425 2.00000
120 -7.7155 2.00000
121 -7.6902 2.00000
122 -7.6437 2.00000
123 -7.6414 2.00000
124 -7.6024 2.00000
125 -7.5522 2.00000
126 -7.5281 2.00000
127 -7.5068 2.00000
128 -7.4753 2.00000
129 -7.4520 2.00000
130 -7.4356 2.00000
131 -7.3984 2.00000
132 -7.3941 2.00000
133 -7.3424 2.00000
134 -7.3301 2.00000
135 -7.3295 2.00000
136 -7.2372 2.00000
137 -7.1872 2.00000
138 -7.1648 2.00000
139 -6.9564 2.00000
140 -6.8520 2.00000
141 -6.7104 2.00000
142 -6.3418 2.00000
143 -6.0512 2.00000
144 -5.8026 2.00000
145 -5.7400 2.00000
146 -5.6623 2.00000
147 -5.6540 2.00000
148 -5.5779 2.00000
149 -5.4922 2.00000
150 -5.4595 2.00000
151 -5.4157 2.00000
152 -5.4019 2.00000
153 -5.3799 2.00000
154 -5.3452 2.00000
155 -5.3302 2.00000
156 -5.2823 2.00000
157 -5.2675 2.00000
158 -5.2657 2.00000
159 -5.2403 2.00000
160 -5.2103 2.00000
161 -5.1851 2.00000
162 -5.1503 2.00000
163 -5.1333 2.00000
164 -5.1211 2.00000
165 -5.1048 2.00000
166 -5.0804 2.00000
167 -5.0265 2.00000
168 -4.9897 2.00000
169 -4.9561 2.00000
170 -4.9253 2.00000
171 -4.9032 2.00000
172 -4.8826 2.00000
173 -4.8741 2.00000
174 -4.8309 2.00000
175 -4.8213 2.00000
176 -4.8037 2.00000
177 -4.7768 2.00000
178 -4.7531 2.00000
179 -4.7054 2.00000
180 -4.6937 2.00000
181 -4.6653 2.00000
182 -4.6402 2.00000
183 -4.6331 2.00000
184 -4.6142 2.00000
185 -4.5786 2.00000
186 -4.5579 2.00000
187 -4.5429 2.00000
188 -4.5342 2.00000
189 -4.5308 2.00000
190 -4.5113 2.00000
191 -4.4921 2.00000
192 -4.4378 2.00000
193 -4.4273 2.00000
194 -4.4083 2.00000
195 -4.3948 2.00000
196 -4.3894 2.00000
197 -4.3420 2.00000
198 -4.3316 2.00000
199 -4.3230 2.00000
200 -4.2706 2.00000
201 -4.2422 2.00000
202 -4.2012 2.00000
203 -4.1768 2.00000
204 -4.1542 2.00000
205 -4.1403 2.00000
206 -4.1236 2.00000
207 -4.1082 2.00000
208 -4.0739 2.00000
209 -4.0581 2.00000
210 -4.0392 2.00000
211 -4.0295 2.00000
212 -4.0132 2.00000
213 -3.9701 2.00000
214 -3.9020 2.00000
215 -3.8784 2.00000
216 -3.8615 2.00000
217 -3.8361 2.00000
218 -3.8059 2.00000
219 -3.7780 2.00000
220 -3.7688 2.00000
221 -3.7581 2.00000
222 -3.7263 2.00000
223 -3.7063 2.00000
224 -3.6816 2.00000
225 -3.6555 2.00000
226 -3.6218 2.00000
227 -3.6088 2.00000
228 -3.5877 2.00000
229 -3.5780 2.00000
230 -3.5700 2.00000
231 -3.5572 2.00000
232 -3.5466 2.00000
233 -3.5352 2.00000
234 -3.4774 2.00000
235 -3.4720 2.00000
236 -3.4203 2.00000
237 -3.4099 2.00000
238 -3.4007 2.00000
239 -3.3737 2.00000
240 -3.3638 2.00000
241 -3.3548 2.00000
242 -3.3111 2.00000
243 -3.2941 2.00000
244 -3.2724 2.00000
245 -3.2438 2.00000
246 -3.2140 2.00000
247 -3.1862 2.00000
248 -3.1628 2.00000
249 -3.1524 2.00000
250 -3.1461 2.00000
251 -3.1203 2.00000
252 -3.1065 2.00000
253 -3.0796 2.00000
254 -3.0444 2.00000
255 -3.0209 2.00001
256 -3.0000 2.00001
257 -2.9926 2.00001
258 -2.9610 2.00004
259 -2.9581 2.00004
260 -2.9399 2.00007
261 -2.9306 2.00009
262 -2.8989 2.00023
263 -2.8806 2.00038
264 -2.8575 2.00068
265 -2.8480 2.00087
266 -2.8028 2.00250
267 -2.7511 2.00726
268 -2.7314 2.01043
269 -2.6920 2.02001
270 -2.6609 2.03096
271 -2.6559 2.03300
272 -2.6012 2.05754
273 -2.5522 2.07091
274 -2.5459 2.07069
275 -2.5067 2.05072
276 -2.4916 2.03152
277 -2.4575 1.95591
278 -2.4312 1.86131
279 -2.4038 1.72645
280 -2.3963 1.68315
281 2.7016 -0.00000
282 3.1088 0.00000
283 3.6545 0.00000
284 4.0508 0.00000
285 4.3638 0.00000
286 4.3823 0.00000
287 4.4727 0.00000
288 4.5805 0.00000
289 4.6647 0.00000
290 4.8604 0.00000
291 4.9938 0.00000
292 5.0767 0.00000
293 5.1034 0.00000
294 5.2576 0.00000
295 5.2964 0.00000
296 5.3509 0.00000
297 5.3968 0.00000
298 5.4551 0.00000
299 5.5137 0.00000
300 5.5577 0.00000
301 5.5790 0.00000
302 5.7408 0.00000
303 5.7865 0.00000
304 5.8278 0.00000
305 5.8891 0.00000
306 5.9615 0.00000
307 6.0306 0.00000
308 6.1308 0.00000
309 6.1523 0.00000
310 6.2373 0.00000
311 6.2423 0.00000
312 6.2784 0.00000
313 6.3339 0.00000
314 6.3796 0.00000
315 6.4304 0.00000
316 6.4400 0.00000
317 6.4761 0.00000
318 6.5007 0.00000
319 6.5503 0.00000
320 6.5718 0.00000
321 6.6200 0.00000
322 6.6290 0.00000
323 6.6422 0.00000
324 6.7115 0.00000
325 6.7302 0.00000
326 6.7848 0.00000
327 6.7960 0.00000
328 6.8227 0.00000
329 6.8584 0.00000
330 6.8977 0.00000
331 6.9259 0.00000
332 6.9457 0.00000
333 6.9584 0.00000
334 7.0088 0.00000
335 7.0233 0.00000
336 7.0742 0.00000
337 7.1055 0.00000
338 7.1231 0.00000
339 7.1319 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1671 2.00000
2 -21.7098 2.00000
3 -21.5840 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 57543.43961 57680.02114-69074.36771 31.24557 289.41623 -221.10457
Hartree 67676.74655 67413.72409-56929.16310 37.36723 279.96814 -105.65791
E(xc) -2611.30203 -2609.22215 -2610.99089 0.89982 -0.08188 -0.50865
Local ************************118111.82393 -43.49863 -570.46191 286.61752
n-local -802.10148 -794.46375 -778.14224 -8.72925 -1.04432 -2.12385
augment 337.17200 330.74136 328.80315 -0.50965 0.23190 2.70805
Kinetic 10563.46400 10460.20004 10427.38471 -10.30225 2.42771 41.02512
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.3000720 -25.0697704 -41.0549579 6.4728398 0.4558734 0.9557226
in kB -11.0197489 -18.0562924 -29.5694900 4.6620088 0.3283390 0.6883512
external PRESSURE = -19.5485105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.391E-03 0.201E-03 0.403E-03
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0.881E+01 0.616E+02 -.125E+03 -.131E+02 -.774E+02 0.111E+03 0.535E+01 0.154E+02 0.123E+02 -.930E-03 -.189E-03 -.124E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.381E-03 -.258E-03 0.802E-03
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-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.701E-03 0.224E-04 0.127E-03
0.230E+02 0.222E+03 -.891E+03 -.294E+02 -.246E+03 0.906E+03 0.636E+01 0.240E+02 -.147E+02 0.234E-03 0.120E-04 0.253E-03
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0.809E+02 0.119E+03 -.991E+03 -.936E+02 -.122E+03 0.102E+04 0.127E+02 0.263E+01 -.287E+02 0.267E-03 0.172E-03 0.899E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.230E-03 -.272E-03 0.136E-02
0.444E+02 -.573E+02 -.112E+03 -.556E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.867E-04 0.942E-04 -.503E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.289E-03 -.688E-04 0.692E-03
0.118E+02 0.383E+01 -.492E+03 -.131E+02 -.185E+02 0.481E+03 0.129E+01 0.147E+02 0.107E+02 -.194E-03 -.850E-04 -.898E-06
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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 0.458E-03 0.264E-03 0.330E-03
0.484E+02 0.640E+02 -.180E+03 -.624E+02 -.773E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.526E-03 0.877E-04 -.579E-04
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.489E-03 0.180E-03 0.576E-03
0.275E+02 0.170E+02 -.389E+03 -.377E+02 -.105E+02 0.402E+03 0.102E+02 -.656E+01 -.122E+02 -.307E-05 -.105E-04 -.292E-03
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.666E-03 -.539E-04 0.149E-03
0.882E+02 -.114E+03 -.652E+03 -.108E+03 0.114E+03 0.633E+03 0.194E+02 -.253E+00 0.194E+02 -.484E-05 0.458E-04 0.812E-04
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0.195E+02 -.124E+03 -.862E+03 0.864E+01 0.103E+03 0.861E+03 -.281E+02 0.210E+02 0.733E-01 0.325E-03 0.611E-04 0.302E-03
0.850E+02 0.918E+02 -.918E+03 -.939E+02 -.953E+02 0.932E+03 0.888E+01 0.359E+01 -.141E+02 0.103E-03 -.505E-04 0.591E-03
0.138E+02 -.233E+02 -.509E+03 -.346E+02 0.496E+02 0.502E+03 0.208E+02 -.264E+02 0.683E+01 0.669E-03 0.158E-03 0.271E-04
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0.721E+02 -.146E+03 -.680E+03 -.839E+02 0.167E+03 0.653E+03 0.118E+02 -.219E+02 0.269E+02 -.247E-03 -.181E-03 0.320E-03
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0.154E+03 -.135E+03 -.845E+03 -.185E+03 0.156E+03 0.829E+03 0.308E+02 -.203E+02 0.169E+02 -.251E-03 -.230E-03 0.821E-04
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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 0.120E-03 0.843E-04 0.923E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.449E-05 0.558E-04 0.100E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.145E-04 0.150E-03 0.108E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.297E-05 -.795E-04 0.587E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.158E-04 0.145E-03 0.186E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.489E-05 0.752E-04 0.355E-04
-.276E+02 0.398E+02 -.285E+02 0.329E+02 -.431E+02 0.238E+02 -.528E+01 0.335E+01 0.463E+01 0.127E-03 -.274E-04 -.691E-04
0.452E+02 0.541E+02 -.941E+02 -.510E+02 -.588E+02 0.907E+02 0.576E+01 0.463E+01 0.342E+01 -.106E-03 -.353E-04 0.282E-04
0.497E+02 -.741E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.438E+00 0.828E-05 -.148E-04 0.122E-04
-.258E+02 0.746E+02 -.160E+03 0.280E+02 -.824E+02 0.160E+03 -.220E+01 0.780E+01 -.325E+00 -.367E-04 0.360E-04 0.158E-03
0.229E+02 -.669E+01 -.193E+03 -.272E+02 0.431E+01 0.200E+03 0.431E+01 0.240E+01 -.637E+01 0.106E-03 0.467E-04 -.137E-03
-.758E+02 -.539E+02 -.162E+03 0.820E+02 0.594E+02 0.163E+03 -.609E+01 -.549E+01 -.125E+01 -.220E-04 -.145E-03 0.249E-05
-.663E+01 -.498E+01 -.196E+03 0.884E+01 0.418E+01 0.204E+03 -.216E+01 0.768E+00 -.804E+01 -.492E-04 -.584E-04 -.107E-03
0.356E+02 -.759E+02 -.204E+03 -.378E+02 0.811E+02 0.211E+03 0.220E+01 -.517E+01 -.644E+01 0.335E-04 -.139E-03 -.773E-04
-----------------------------------------------------------------------------------------------
-.928E+02 -.842E+02 0.478E+02 0.782E-13 0.142E-12 0.398E-12 0.927E+02 0.842E+02 -.478E+02 0.312E-02 -.303E-03 0.172E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.041229 0.014364 0.034503
3.58065 1.22216 7.20237 -0.056958 -0.052992 0.028827
2.95743 0.87645 14.27845 0.041693 -0.006163 -0.007901
0.91763 3.88766 3.51309 -0.025218 -0.008042 0.094124
0.84938 3.73618 10.84339 -0.219327 0.284294 -0.643049
3.36384 3.62790 5.36278 0.018627 0.007044 0.075864
3.31907 3.42075 12.58498 -0.008175 -0.023132 0.040562
1.19462 6.16473 8.95528 -0.035664 -0.148550 0.104713
3.63807 6.09720 7.19090 0.027393 0.019330 0.109104
3.07503 5.83515 14.37477 -0.045894 -0.022456 -0.021252
1.04515 8.74535 3.44062 0.021197 -0.006172 0.100937
0.79931 8.55019 10.86674 0.189254 -0.010774 -0.057419
3.44327 8.50887 5.35962 -0.006033 -0.041743 0.107555
3.30105 8.20702 12.61595 -0.010227 0.003588 0.025402
6.02722 1.70194 9.06670 0.054323 -0.095309 -0.215746
8.41137 0.97806 7.22696 0.065815 0.004282 0.013218
7.90624 1.20224 14.46033 -0.041293 -0.005704 0.003163
5.75312 3.60997 3.48643 0.012257 0.015718 0.093946
5.78579 4.15253 10.80634 -0.180456 0.881618 -0.319248
8.19149 3.40094 5.38287 0.024353 0.005038 0.093954
8.10304 3.45207 12.56343 0.025111 -0.028124 -0.012631
6.09912 6.62892 9.02959 -0.063382 -0.053906 0.127170
8.47371 5.90592 7.15372 -0.010908 0.033416 0.087336
7.93855 6.42069 15.31477 0.024648 0.004690 -0.010706
5.82431 8.48726 3.46446 -0.003013 0.014782 0.094237
5.68854 9.02657 10.85883 0.344599 -0.645732 0.522849
8.28989 8.29991 5.31138 0.006682 -0.008218 0.134543
8.12791 8.35030 12.77731 -0.013406 -0.013901 0.001460
9.39515 3.79882 15.24116 -0.006180 -0.000784 0.023455
5.29109 2.13744 15.31372 -0.002312 -0.057855 -0.065078
6.09773 4.71669 16.92493 0.168730 -0.160859 -0.081475
0.63546 0.18203 2.42785 -0.013132 -0.007442 -0.033423
0.73207 0.31376 10.27931 -0.128471 0.031165 -0.125562
2.87554 2.37976 6.29488 -0.006629 0.043968 -0.024469
2.98290 1.84233 12.95178 0.014770 0.015411 0.002067
1.44258 2.65182 2.52740 0.007101 0.005156 -0.044203
1.45982 2.72874 9.72879 -0.024762 -0.073278 -0.038303
4.01271 4.80434 6.28263 0.006864 -0.111280 -0.061398
3.43530 4.31383 13.94678 0.001514 -0.005497 0.004983
4.47080 3.04400 4.31939 0.059869 -0.023191 -0.055232
4.30768 3.68722 11.26732 -0.501023 -0.662436 1.341163
2.10813 4.27747 4.56105 -0.072260 0.018748 -0.059275
1.86439 3.95698 12.05524 0.001808 -0.000445 0.001017
2.54297 0.71836 8.35384 0.043125 0.000221 -0.028816
1.46386 0.73254 14.91953 -0.009303 0.009075 0.008569
0.07447 1.44374 7.88135 -0.019599 0.029754 -0.045738
8.72749 2.26761 15.41463 0.009322 0.028461 0.011591
0.43282 5.10407 2.57692 0.003426 -0.001202 -0.021677
0.62879 5.16990 10.11027 -0.215368 0.100910 -0.313855
2.94232 7.26556 6.29074 -0.024026 0.084188 -0.070037
3.61330 6.70524 13.10008 0.016829 0.013166 -0.029865
1.55355 7.46494 2.50534 0.000837 -0.013976 -0.036110
1.34154 7.61766 9.66182 -0.022904 0.084645 0.075582
4.04763 9.70253 6.29233 0.017144 -0.064686 -0.047165
3.62560 9.19879 13.86735 -0.007476 0.003326 0.006868
4.58206 7.92083 4.35471 0.066222 0.006771 -0.047417
4.22387 8.51366 11.33720 0.431477 0.304583 -0.557751
2.21342 9.14452 4.50882 -0.071912 0.020080 -0.059980
1.75417 8.47536 12.18266 -0.003179 0.013417 -0.013899
2.63791 5.65983 8.40368 0.019501 0.019807 -0.053182
0.21787 6.29261 7.66720 0.006847 0.044984 -0.050616
9.09273 5.32401 15.86826 -0.027266 0.023043 -0.008823
5.37499 9.65934 2.45523 0.032526 -0.020009 -0.030659
5.54627 0.81586 10.35004 0.082308 -0.040001 0.232470
7.90330 1.93310 6.01566 -0.023331 0.066241 -0.034014
7.60309 1.96032 13.03229 0.006519 0.021055 -0.006225
6.27660 2.34148 2.54339 -0.003089 -0.009490 -0.037483
6.35765 3.19769 9.61702 0.056166 -0.044927 0.197371
8.50401 4.36893 6.64983 -0.002581 -0.109471 -0.089241
8.90876 4.19916 13.73679 -0.013876 0.012481 -0.032317
9.43985 3.24281 4.36181 0.097482 -0.017847 -0.078661
9.16057 3.21527 11.41894 1.091838 -0.286370 -1.714891
6.91752 3.98328 4.56456 -0.073721 0.020913 -0.056384
6.81788 4.26379 12.05904 -0.018323 0.011895 -0.002353
7.33201 0.98390 8.43668 -0.098561 0.031614 0.059835
6.49739 0.97164 15.28481 -0.009777 0.024465 -0.016756
4.89063 1.84584 7.92346 0.035911 0.016995 0.047589
3.83167 1.45508 15.54211 0.014393 0.004958 -0.003731
5.33828 4.79881 2.48351 0.016558 0.010060 -0.050636
5.66636 5.67604 10.26968 -0.182313 0.018642 -0.316137
7.98832 6.81285 5.89714 -0.018686 0.074351 -0.068908
8.01001 7.01432 13.75778 0.003349 -0.006886 0.034949
6.31671 7.20436 2.52549 0.008252 -0.000754 -0.032550
6.25662 8.12866 9.63391 -0.013166 0.109809 -0.059465
8.60621 9.23844 6.60336 0.006052 -0.079103 -0.065523
8.60356 9.54098 13.91710 0.029925 0.026013 -0.008524
9.53717 8.16664 4.29089 0.095813 -0.003956 -0.076350
9.06503 8.10797 11.39279 -0.932208 0.210193 1.960683
7.01990 8.89665 4.49628 -0.083089 0.052936 -0.079657
6.69333 8.85743 12.17068 0.021688 0.005241 0.013963
7.50172 6.09504 8.43550 0.005944 -0.018769 -0.032236
6.55293 5.58968 15.59437 0.012633 0.038557 0.013578
5.00684 6.67406 7.83667 -0.035356 0.013133 -0.085882
3.89074 6.03141 15.76214 0.073583 -0.039318 -0.034164
5.48077 3.28695 16.42169 0.005723 0.052235 0.036007
5.29071 2.71429 13.76606 0.008374 -0.016101 0.026443
8.12837 7.64495 16.39348 -0.005449 -0.019631 -0.010943
1.17962 3.57244 15.73513 0.001598 -0.005337 0.001840
1.52669 6.33751 14.55007 -0.004692 0.003119 -0.001812
7.40058 4.24005 17.82870 0.051786 -0.004451 0.017072
5.10864 5.54233 17.94935 -0.102118 0.073113 -0.025647
0.94317 1.12583 2.52410 -0.000754 -0.005406 0.006134
1.88421 2.93589 1.71068 0.006970 -0.012361 0.020403
0.87289 5.99837 2.57787 -0.000416 -0.008320 0.011638
1.98471 7.71363 1.67129 0.001212 -0.009717 0.035268
5.71013 0.85173 2.54231 0.001234 -0.014685 -0.011613
6.65283 2.60701 1.68821 0.002123 -0.006654 0.025952
5.71277 5.72099 2.54868 0.005525 -0.007101 0.009066
6.70632 7.45709 1.67235 0.008056 -0.012048 0.031833
5.97064 2.27659 13.20491 -0.004408 0.024853 0.015385
0.78601 0.17728 14.48609 -0.016430 -0.009587 -0.011370
7.51902 8.39844 16.31506 0.017458 0.014887 0.012464
1.42449 2.62358 15.76043 0.016626 -0.001081 0.001806
1.02349 6.03043 15.33138 -0.019917 0.009361 -0.021820
8.09547 4.90513 17.96476 0.033781 -0.025410 -0.007225
5.38229 5.43654 18.87317 0.047147 -0.030394 0.104237
3.61692 6.62715 16.46936 -0.050648 0.082874 0.079736
-----------------------------------------------------------------------------------
total drift: -0.023447 -0.011384 0.026644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5964462574 eV
energy without entropy= -846.7476743785 energy(sigma->0) = -846.64685563
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 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 0.994 0.509 2.135
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 0.474 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 0.931 0.456 2.005
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 0.972 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 4.240
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 2.971 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 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 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 2.951 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 4.187
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 2.981 0.010 4.231
95 1.228 3.002 0.005 4.235
96 1.247 2.975 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 4.210
101 1.247 2.952 0.011 4.210
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 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 0.153 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.153 0.006 0.000 0.160
--------------------------------------------------
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): 1074.591
User time (sec): 865.296
System time (sec): 209.295
Elapsed time (sec): 1075.413
Maximum memory used (kb): 948960.
Average memory used (kb): N/A
Minor page faults: 326519
Major page faults: 0
Voluntary context switches: 25823