./iterations/neb0_image09_iter11_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 2025.06.30 22:52:57
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 0.089 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 43 1.64 39 1.65 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 0.319 0.599 0.615- 94 1.61 39 1.63 99 1.64 51 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 0.841 0.539- 57 1.61 51 1.62 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 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.831 0.354 0.536- 72 1.57 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 0.816 0.657 0.653- 97 1.64 92 1.65 82 1.66 62 1.68
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 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.650- 98 1.63 70 1.63 62 1.68 47 1.68
30 0.545 0.216 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.620 0.487 0.722- 101 1.64 95 1.66 92 1.68 100 1.69
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 0.308 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 0.354 0.442 0.596- 10 1.63 7 1.65
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 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 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 0.374 0.687 0.560- 14 1.62 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 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 0.181 0.868 0.520- 14 1.63 12 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 0.935 0.546 0.677- 29 1.68 24 1.68
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 0.781 0.200 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 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 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.147 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 0.824 0.719 0.587- 28 1.66 24 1.66
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 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.674 0.570 0.663- 24 1.65 31 1.68
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.620 0.675- 117 0.98 10 1.61
95 0.566 0.334 0.701- 30 1.62 31 1.66
96 0.545 0.278 0.588- 110 0.98 30 1.65
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.160 0.651 0.622- 114 0.98 10 1.64
100 0.759 0.432 0.759- 115 0.97 31 1.69
101 0.529 0.572 0.769- 116 0.93 31 1.64
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 0.614 0.233 0.563- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.106 0.617 0.654- 99 0.98
115 0.831 0.497 0.766- 100 0.97
116 0.552 0.556 0.807- 101 0.93
117 0.373 0.689 0.704- 94 0.98
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
0.304344560 0.089293000 0.609562970
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340600850 0.350856000 0.537162130
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.319392860 0.598856490 0.615497380
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339385180 0.841237800 0.538623370
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812498870 0.122003200 0.616591850
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831474190 0.353789760 0.536181650
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816093660 0.657355960 0.652889140
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834663060 0.856600180 0.545108520
0.964272380 0.388759080 0.650452100
0.545256590 0.215736090 0.653339400
0.619815090 0.486949190 0.722032100
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307714960 0.188662710 0.552841990
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353734680 0.442467850 0.595907570
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191436050 0.405884100 0.514674740
0.260968990 0.073721060 0.356579720
0.150980020 0.075772210 0.636818360
0.007642540 0.148162020 0.336411780
0.895854090 0.231535280 0.657545050
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374306570 0.687492000 0.560279590
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371694490 0.943081720 0.592197850
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180789580 0.868080620 0.519872250
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935157680 0.546173080 0.676948680
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781079820 0.200215540 0.555753120
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914146660 0.430351030 0.586307300
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699807440 0.437184180 0.514758410
0.752439570 0.100971920 0.360115750
0.668195750 0.095472430 0.651477020
0.501895550 0.189427200 0.338209490
0.394520710 0.147300510 0.663319370
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823727820 0.719319760 0.586741490
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885426470 0.978540130 0.593369620
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687359940 0.908832120 0.519518260
0.769855280 0.625497020 0.360065400
0.673799460 0.569571130 0.663360430
0.513820880 0.684917630 0.334504850
0.397582390 0.619809970 0.675421240
0.566310140 0.333653950 0.700988310
0.544961610 0.277664220 0.587797710
0.831543530 0.782563890 0.699391840
0.121095580 0.364760490 0.671877240
0.159892110 0.650878670 0.621603200
0.758676700 0.432034190 0.758800580
0.528676930 0.572336740 0.768676160
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
0.613900650 0.233375760 0.563362460
0.081336560 0.018615250 0.618348170
0.770179420 0.860568220 0.695494610
0.145676270 0.267248530 0.672553410
0.106423080 0.617420800 0.654130210
0.831342020 0.497426530 0.765972020
0.551978480 0.556439580 0.806791100
0.372929310 0.688569350 0.703969280
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
0.30434456 0.08929300 0.60956297
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34060085 0.35085600 0.53716213
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31939286 0.59885649 0.61549738
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33938518 0.84123780 0.53862337
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81249887 0.12200320 0.61659185
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83147419 0.35378976 0.53618165
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81609366 0.65735596 0.65288914
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83466306 0.85660018 0.54510852
0.96427238 0.38875908 0.65045210
0.54525659 0.21573609 0.65333940
0.61981509 0.48694919 0.72203210
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30771496 0.18866271 0.55284199
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35373468 0.44246785 0.59590757
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19143605 0.40588410 0.51467474
0.26096899 0.07372106 0.35657972
0.15098002 0.07577221 0.63681836
0.00764254 0.14816202 0.33641178
0.89585409 0.23153528 0.65754505
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37430657 0.68749200 0.56027959
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37169449 0.94308172 0.59219785
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18078958 0.86808062 0.51987225
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93515768 0.54617308 0.67694868
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78107982 0.20021554 0.55575312
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91414666 0.43035103 0.58630730
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69980744 0.43718418 0.51475841
0.75243957 0.10097192 0.36011575
0.66819575 0.09547243 0.65147702
0.50189555 0.18942720 0.33820949
0.39452071 0.14730051 0.66331937
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82372782 0.71931976 0.58674149
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88542647 0.97854013 0.59336962
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68735994 0.90883212 0.51951826
0.76985528 0.62549702 0.36006540
0.67379946 0.56957113 0.66336043
0.51382088 0.68491763 0.33450485
0.39758239 0.61980997 0.67542124
0.56631014 0.33365395 0.70098831
0.54496161 0.27766422 0.58779771
0.83154353 0.78256389 0.69939184
0.12109558 0.36476049 0.67187724
0.15989211 0.65087867 0.62160320
0.75867670 0.43203419 0.75880058
0.52867693 0.57233674 0.76867616
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
0.61390065 0.23337576 0.56336246
0.08133656 0.01861525 0.61834817
0.77017942 0.86056822 0.69549461
0.14567627 0.26724853 0.67255341
0.10642308 0.61742080 0.65413021
0.83134202 0.49742653 0.76597202
0.55197848 0.55643958 0.80679110
0.37292931 0.68856935 0.70396928
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96563078 0.87009957 14.28064620
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31892367 3.41885314 12.58446249
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.11226623 5.83544927 14.41967566
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30707780 8.19729032 12.61869595
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91724899 1.18883822 14.44531655
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10215058 3.44744063 12.56149212
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95227777 6.40548683 15.29567785
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13322395 8.34698627 12.77062797
9.39617864 3.78819288 15.23858365
5.31315470 2.10220150 15.30622639
6.03967658 4.74498873 16.91553699
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99847304 1.83838982 12.95180523
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44690392 4.31154832 13.96073186
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86541413 3.95506455 12.05763511
2.54296535 0.71836160 8.35383557
1.47119763 0.73834866 14.91917676
0.07447136 1.44373813 7.88134753
8.72948893 2.25615386 15.40475502
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64736300 6.69914205 13.12605095
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62191005 9.18969007 13.87382173
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76167152 8.45885535 12.17940071
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11247568 5.32208527 15.85933705
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61109171 1.95096429 13.02000625
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90773758 4.19347815 13.73581981
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81914763 4.26006255 12.05959531
7.33201195 0.98390270 8.43667655
6.51111321 0.93031391 15.26259515
4.89063085 1.84583925 7.92346370
3.84433604 1.43534331 15.54003394
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02666747 7.00928192 13.74599187
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62787886 9.53520816 13.90127358
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69785521 8.85595100 12.17110755
7.50171620 6.09504312 8.43549697
6.56571755 5.55008335 15.54099588
5.00683508 6.67405656 7.83667258
3.87417003 6.03962669 15.82355268
5.51830722 3.25123086 16.42252981
5.31028032 2.70564901 13.77073665
8.10282625 7.62555296 16.38512822
1.17999408 3.55434294 15.74052498
1.55803989 6.34237004 14.56272086
7.39278854 4.20987940 17.77693717
5.15159718 5.57703234 18.00829910
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
5.98204438 2.27408809 13.19827544
0.79256947 0.18139295 14.48646306
7.50487473 8.38565212 16.29382516
1.41951619 2.60415520 15.75636607
1.03702055 6.01634585 15.32475324
8.10086267 4.84708328 17.94494737
5.37865494 5.42212533 18.90124372
3.63394253 6.70964009 16.49236702
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1351
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235141E+04 (-0.2386170E+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 = 46145.96315964
-Hartree energ DENC = -76253.91341834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79286217
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01060752
eigenvalues EBANDS = -1929.77181788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.14130952 eV
energy without entropy = 4235.13070200 energy(sigma->0) = 4235.13777368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661817E+04 (-0.4561544E+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 = 46145.96315964
-Hartree energ DENC = -76253.91341834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79286217
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01465742
eigenvalues EBANDS = -6591.59303918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.67586188 eV
energy without entropy = -426.69051930 energy(sigma->0) = -426.68074769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160836E+03 (-0.5138565E+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 = 46145.96315964
-Hartree energ DENC = -76253.91341834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79286217
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11696792
eigenvalues EBANDS = -7107.77897676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.75948896 eV
energy without entropy = -942.87645689 energy(sigma->0) = -942.79847827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1236916E+02 (-0.1232351E+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 = 46145.96315964
-Hartree energ DENC = -76253.91341834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79286217
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12518773
eigenvalues EBANDS = -7120.15636104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12865343 eV
energy without entropy = -955.25384116 energy(sigma->0) = -955.17038267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4079904E+00 (-0.4074816E+00)
number of electron 560.0000466 magnetization
augmentation part 51.8899118 magnetization
Broyden mixing:
rms(total) = 0.81186E+01 rms(broyden)= 0.81130E+01
rms(prec ) = 0.84315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -76253.91341834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79286217
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12351664
eigenvalues EBANDS = -7120.56268035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53664383 eV
energy without entropy = -955.66016048 energy(sigma->0) = -955.57781605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1080283E+03 (-0.4712608E+02)
number of electron 560.0000395 magnetization
augmentation part 42.2473652 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -77581.34996936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.65456608
PAW double counting = 45855.89481599 -45459.25701383
entropy T*S EENTRO = 0.10535302
eigenvalues EBANDS = -5745.23646724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50838471 eV
energy without entropy = -847.61373773 energy(sigma->0) = -847.54350238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6172615E+00 (-0.1480293E+01)
number of electron 560.0000395 magnetization
augmentation part 41.5661740 magnetization
Broyden mixing:
rms(total) = 0.14805E+01 rms(broyden)= 0.14802E+01
rms(prec ) = 0.15097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
1.2548 1.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -77802.94263992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.74816084
PAW double counting = 65390.15243685 -64993.19025398
entropy T*S EENTRO = 0.10357937
eigenvalues EBANDS = -5534.44273698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89112318 eV
energy without entropy = -846.99470255 energy(sigma->0) = -846.92564964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3168002E+00 (-0.1595153E+00)
number of electron 560.0000395 magnetization
augmentation part 41.7495627 magnetization
Broyden mixing:
rms(total) = 0.62722E+00 rms(broyden)= 0.62704E+00
rms(prec ) = 0.65066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
1.0594 1.0594 2.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -77905.54610342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.87907885
PAW double counting = 75801.70249019 -75404.74857401
entropy T*S EENTRO = 0.06504524
eigenvalues EBANDS = -5435.60659050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57432302 eV
energy without entropy = -846.63936826 energy(sigma->0) = -846.59600476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) :-0.8531550E-02 (-0.1231142E+00)
number of electron 560.0000396 magnetization
augmentation part 41.7424425 magnetization
Broyden mixing:
rms(total) = 0.22406E+00 rms(broyden)= 0.22356E+00
rms(prec ) = 0.24385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
2.4430 1.0996 1.0996 0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78017.90404307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.35991207
PAW double counting = 82107.55429185 -81711.03747863
entropy T*S EENTRO = 0.05608650
eigenvalues EBANDS = -5327.29195392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58285457 eV
energy without entropy = -846.63894107 energy(sigma->0) = -846.60155007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.9067120E-01 (-0.3492961E-01)
number of electron 560.0000396 magnetization
augmentation part 41.6992291 magnetization
Broyden mixing:
rms(total) = 0.15148E+00 rms(broyden)= 0.15137E+00
rms(prec ) = 0.17099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
2.4917 1.1351 1.1351 0.7362 0.7362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78055.02432569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.68916096
PAW double counting = 83121.82140039 -82725.42681134
entropy T*S EENTRO = 0.08116809
eigenvalues EBANDS = -5291.31310640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49218336 eV
energy without entropy = -846.57335145 energy(sigma->0) = -846.51923939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.5280718E-01 (-0.1467384E-01)
number of electron 560.0000397 magnetization
augmentation part 41.6826329 magnetization
Broyden mixing:
rms(total) = 0.10765E+00 rms(broyden)= 0.10732E+00
rms(prec ) = 0.12166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
2.5317 1.2644 1.0932 0.8004 0.8004 0.4919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78073.24935541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99712912
PAW double counting = 82987.73494463 -82591.31465047
entropy T*S EENTRO = 0.10907673
eigenvalues EBANDS = -5273.39685142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43937618 eV
energy without entropy = -846.54845291 energy(sigma->0) = -846.47573509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.1605322E-01 (-0.1271224E-01)
number of electron 560.0000396 magnetization
augmentation part 41.6749368 magnetization
Broyden mixing:
rms(total) = 0.10600E+00 rms(broyden)= 0.10555E+00
rms(prec ) = 0.11864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.5597 1.2656 1.1015 0.8257 0.8257 0.4586 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78085.57782396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21937949
PAW double counting = 82870.78903283 -82474.33806135
entropy T*S EENTRO = 0.12366116
eigenvalues EBANDS = -5261.31984176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42332296 eV
energy without entropy = -846.54698412 energy(sigma->0) = -846.46454335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.3580762E-02 (-0.4196042E-02)
number of electron 560.0000396 magnetization
augmentation part 41.6765099 magnetization
Broyden mixing:
rms(total) = 0.81438E-01 rms(broyden)= 0.80910E-01
rms(prec ) = 0.10468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
2.5466 1.6073 1.0313 0.9369 0.9369 0.5820 0.4109 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78089.82983639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29979987
PAW double counting = 82864.04267334 -82467.58049264
entropy T*S EENTRO = 0.12853263
eigenvalues EBANDS = -5257.16074965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41974220 eV
energy without entropy = -846.54827483 energy(sigma->0) = -846.46258641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.1644603E-01 (-0.6674181E-02)
number of electron 560.0000396 magnetization
augmentation part 41.6762103 magnetization
Broyden mixing:
rms(total) = 0.57427E-01 rms(broyden)= 0.56780E-01
rms(prec ) = 0.69778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0409
2.5422 1.8003 0.9670 0.9670 1.0086 0.9057 0.5646 0.3116 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78100.66905574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36449395
PAW double counting = 82624.43160653 -82227.92954115
entropy T*S EENTRO = 0.13379813
eigenvalues EBANDS = -5246.41492852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40329617 eV
energy without entropy = -846.53709430 energy(sigma->0) = -846.44789555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.4549471E-02 (-0.1898089E-02)
number of electron 560.0000396 magnetization
augmentation part 41.6710123 magnetization
Broyden mixing:
rms(total) = 0.36747E-01 rms(broyden)= 0.36530E-01
rms(prec ) = 0.45775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0320
2.5344 2.1591 0.9868 0.9868 1.0116 1.0116 0.5507 0.4875 0.2955 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78111.28635628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47472278
PAW double counting = 82452.23317416 -82055.70618996
entropy T*S EENTRO = 0.13636430
eigenvalues EBANDS = -5235.93079232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39874670 eV
energy without entropy = -846.53511100 energy(sigma->0) = -846.44420147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1409229E-02 (-0.9894834E-03)
number of electron 560.0000396 magnetization
augmentation part 41.6698133 magnetization
Broyden mixing:
rms(total) = 0.29696E-01 rms(broyden)= 0.29552E-01
rms(prec ) = 0.40454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
2.5445 2.4452 1.0319 1.0319 1.0875 1.0875 0.9119 0.4712 0.4712 0.3479
0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78121.65317180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53949697
PAW double counting = 82326.42321113 -81929.87165970
entropy T*S EENTRO = 0.13948288
eigenvalues EBANDS = -5225.65502759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39733747 eV
energy without entropy = -846.53682035 energy(sigma->0) = -846.44383176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.9351198E-03 (-0.5064910E-03)
number of electron 560.0000396 magnetization
augmentation part 41.6726836 magnetization
Broyden mixing:
rms(total) = 0.19269E-01 rms(broyden)= 0.19191E-01
rms(prec ) = 0.26268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.6509 2.6509 1.1031 1.1031 1.0739 1.0739 0.9876 0.9876 0.4541 0.4541
0.3434 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78132.85683874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57461900
PAW double counting = 82246.88609378 -81850.30384837
entropy T*S EENTRO = 0.14028294
eigenvalues EBANDS = -5214.51704160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39640235 eV
energy without entropy = -846.53668529 energy(sigma->0) = -846.44316333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2049142E-02 (-0.5502260E-03)
number of electron 560.0000396 magnetization
augmentation part 41.6732416 magnetization
Broyden mixing:
rms(total) = 0.19552E-01 rms(broyden)= 0.19418E-01
rms(prec ) = 0.24473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
2.9508 2.5678 1.3625 1.0562 1.0562 1.1383 0.8656 0.8656 0.6091 0.4061
0.4061 0.3493 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78142.89833694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60942455
PAW double counting = 82224.41751260 -81827.82492643
entropy T*S EENTRO = 0.14384261
eigenvalues EBANDS = -5204.52629851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39845149 eV
energy without entropy = -846.54229410 energy(sigma->0) = -846.44639903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.1946967E-02 (-0.6025766E-03)
number of electron 560.0000396 magnetization
augmentation part 41.6741655 magnetization
Broyden mixing:
rms(total) = 0.21022E-01 rms(broyden)= 0.20847E-01
rms(prec ) = 0.25055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
3.1378 2.5419 1.6581 1.0694 1.0694 1.0392 1.0147 1.0147 0.6534 0.6534
0.2699 0.3949 0.3949 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78148.29564098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62645428
PAW double counting = 82228.87409323 -81832.27546268
entropy T*S EENTRO = 0.14249648
eigenvalues EBANDS = -5199.15266942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40039846 eV
energy without entropy = -846.54289495 energy(sigma->0) = -846.44789729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2998430E-02 (-0.1635189E-03)
number of electron 560.0000396 magnetization
augmentation part 41.6726606 magnetization
Broyden mixing:
rms(total) = 0.79942E-02 rms(broyden)= 0.79406E-02
rms(prec ) = 0.10922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
4.1077 2.5943 2.4303 1.0513 1.0513 0.9920 0.9920 0.9881 0.9881 0.8925
0.5407 0.2695 0.4024 0.3833 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78155.53490633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65736302
PAW double counting = 82265.87215671 -81869.27692400
entropy T*S EENTRO = 0.14404476
eigenvalues EBANDS = -5191.94546169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40339689 eV
energy without entropy = -846.54744165 energy(sigma->0) = -846.45141181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3565903E-02 (-0.1013668E-03)
number of electron 560.0000396 magnetization
augmentation part 41.6716746 magnetization
Broyden mixing:
rms(total) = 0.74837E-02 rms(broyden)= 0.73696E-02
rms(prec ) = 0.86339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
4.6241 2.6389 2.4612 1.0681 1.0681 1.0228 1.0228 0.9989 0.9989 0.9517
0.7235 0.5693 0.2695 0.3932 0.3932 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78161.89430247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67448840
PAW double counting = 82297.67514571 -81901.08224877
entropy T*S EENTRO = 0.14506018
eigenvalues EBANDS = -5185.60543648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40696279 eV
energy without entropy = -846.55202297 energy(sigma->0) = -846.45531619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1200352E-02 (-0.4497867E-04)
number of electron 560.0000396 magnetization
augmentation part 41.6714036 magnetization
Broyden mixing:
rms(total) = 0.31734E-02 rms(broyden)= 0.31395E-02
rms(prec ) = 0.39380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
5.2185 2.6734 2.4864 1.3529 1.2179 1.2179 1.0153 1.0153 0.9454 0.7921
0.7921 0.6323 0.5697 0.2695 0.3935 0.3935 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78163.40344351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67618286
PAW double counting = 82300.28671549 -81903.69463980
entropy T*S EENTRO = 0.14453619
eigenvalues EBANDS = -5184.09784502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40816315 eV
energy without entropy = -846.55269934 energy(sigma->0) = -846.45634188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.9619049E-03 (-0.1089790E-04)
number of electron 560.0000396 magnetization
augmentation part 41.6718374 magnetization
Broyden mixing:
rms(total) = 0.41198E-02 rms(broyden)= 0.41025E-02
rms(prec ) = 0.48112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
6.0996 2.8163 2.4408 1.5351 1.5351 1.0335 1.0335 1.1166 1.1166 0.7831
0.7831 0.7715 0.7715 0.5525 0.2695 0.3936 0.3936 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78164.51595524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67377962
PAW double counting = 82302.06442767 -81905.47239695
entropy T*S EENTRO = 0.14434746
eigenvalues EBANDS = -5182.98365824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40912505 eV
energy without entropy = -846.55347251 energy(sigma->0) = -846.45724087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.5566945E-03 (-0.9344921E-05)
number of electron 560.0000396 magnetization
augmentation part 41.6717345 magnetization
Broyden mixing:
rms(total) = 0.97662E-03 rms(broyden)= 0.93230E-03
rms(prec ) = 0.12109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
6.7288 2.9974 2.4420 2.3131 1.3443 1.0405 1.0405 1.1009 1.0688 0.9210
0.9210 0.7744 0.7744 0.7343 0.5501 0.2695 0.3936 0.3936 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78165.33627756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67337634
PAW double counting = 82302.07506930 -81905.48411635
entropy T*S EENTRO = 0.14452695
eigenvalues EBANDS = -5182.16259106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40968175 eV
energy without entropy = -846.55420869 energy(sigma->0) = -846.45785739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3196131E-03 (-0.2241404E-05)
number of electron 560.0000396 magnetization
augmentation part 41.6717305 magnetization
Broyden mixing:
rms(total) = 0.80988E-03 rms(broyden)= 0.80504E-03
rms(prec ) = 0.10003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
7.1881 3.1574 2.4492 2.4492 1.0374 1.0374 1.2162 1.2162 1.1769 1.1769
1.0261 0.8254 0.8254 0.7376 0.7376 0.5474 0.2695 0.3937 0.3937 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78165.64358303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67275324
PAW double counting = 82301.32386687 -81904.73314080
entropy T*S EENTRO = 0.14436235
eigenvalues EBANDS = -5181.85459063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41000136 eV
energy without entropy = -846.55436371 energy(sigma->0) = -846.45812214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1147217E-03 (-0.1276491E-05)
number of electron 560.0000396 magnetization
augmentation part 41.6716748 magnetization
Broyden mixing:
rms(total) = 0.95067E-03 rms(broyden)= 0.94999E-03
rms(prec ) = 0.10920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
7.3578 3.2961 2.5111 2.0836 2.0836 1.0412 1.0412 1.0595 1.0595 1.0380
1.0380 0.9253 0.9253 0.7417 0.7417 0.6987 0.5503 0.2695 0.3936 0.3936
0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78165.75583072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67326540
PAW double counting = 82301.53937626 -81904.94872767
entropy T*S EENTRO = 0.14425653
eigenvalues EBANDS = -5181.74278652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41011608 eV
energy without entropy = -846.55437261 energy(sigma->0) = -846.45820159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4294522E-04 (-0.7202489E-06)
number of electron 560.0000396 magnetization
augmentation part 41.6716552 magnetization
Broyden mixing:
rms(total) = 0.53291E-03 rms(broyden)= 0.52356E-03
rms(prec ) = 0.61747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
7.5986 3.3743 2.5052 2.2282 2.2282 1.2287 1.2287 1.0420 1.0420 1.1162
1.1162 0.8199 0.8199 0.8272 0.8272 0.8151 0.8151 0.5493 0.2695 0.3936
0.3936 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78165.77982588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67327814
PAW double counting = 82301.68012857 -81905.08950278
entropy T*S EENTRO = 0.14429968
eigenvalues EBANDS = -5181.71886739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41015903 eV
energy without entropy = -846.55445871 energy(sigma->0) = -846.45825892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2416944E-04 (-0.3531817E-06)
number of electron 560.0000396 magnetization
augmentation part 41.6716450 magnetization
Broyden mixing:
rms(total) = 0.29810E-03 rms(broyden)= 0.29482E-03
rms(prec ) = 0.35254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
7.6892 3.6981 2.7307 2.3179 2.3179 1.2863 1.2863 1.0448 1.0448 1.0141
1.0141 1.0364 1.0364 0.8195 0.8195 0.7428 0.7428 0.6691 0.5497 0.2695
0.3936 0.3936 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78165.77006780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67333301
PAW double counting = 82301.27469664 -81904.68397068
entropy T*S EENTRO = 0.14423225
eigenvalues EBANDS = -5181.72873725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41018319 eV
energy without entropy = -846.55441545 energy(sigma->0) = -846.45826061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1462425E-04 (-0.1656733E-06)
number of electron 560.0000396 magnetization
augmentation part 41.6716708 magnetization
Broyden mixing:
rms(total) = 0.14910E-03 rms(broyden)= 0.14866E-03
rms(prec ) = 0.17551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
7.8472 3.9776 2.7162 2.5327 2.1725 1.1896 1.1896 1.0502 1.0502 1.0922
1.0922 1.1074 1.1074 0.9727 0.8054 0.8054 0.7582 0.7582 0.6935 0.5495
0.2695 0.3936 0.3936 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78165.77839362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67322666
PAW double counting = 82300.99079999 -81904.39990740
entropy T*S EENTRO = 0.14423427
eigenvalues EBANDS = -5181.72048834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41019782 eV
energy without entropy = -846.55443209 energy(sigma->0) = -846.45827591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5106762E-05 (-0.5623053E-07)
number of electron 560.0000396 magnetization
augmentation part 41.6716708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.96315964
-Hartree energ DENC = -78165.78507688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67327298
PAW double counting = 82300.87188164 -81904.28097376
entropy T*S EENTRO = 0.14421607
eigenvalues EBANDS = -5181.71385362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41020293 eV
energy without entropy = -846.55441900 energy(sigma->0) = -846.45827495
--------------------------------------------------------------------------------------------------------
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 -90.0720 2 -90.0883 3 -90.1188 4 -89.8966 5 -89.9453
6 -90.0816 7 -90.2788 8 -90.0169 9 -90.0428 10 -89.6736
11 -89.8962 12 -90.2071 13 -90.0793 14 -90.0079 15 -90.1993
16 -90.0470 17 -90.9308 18 -89.9009 19 -90.1752 20 -90.0482
21 -90.2156 22 -89.9959 23 -89.9719 24 -90.5238 25 -89.9016
26 -90.3268 27 -90.0591 28 -91.0183 29 -90.6286 30 -90.4045
31 -90.3935 32 -75.4499 33 -76.0691 34 -75.9622 35 -75.9902
36 -76.4487 37 -75.9190 38 -75.9576 39 -75.6183 40 -75.9606
41 -76.1223 42 -75.9828 43 -75.7209 44 -75.9487 45 -76.2443
46 -75.9216 47 -76.4537 48 -75.4318 49 -75.9037 50 -75.9173
51 -75.7553 52 -76.4362 53 -76.0282 54 -75.9746 55 -76.0949
56 -75.9682 57 -76.0867 58 -75.9788 59 -76.1317 60 -75.9147
61 -75.8802 62 -76.2958 63 -75.4388 64 -76.2428 65 -75.9219
66 -76.6762 67 -76.4824 68 -76.1829 69 -75.9217 70 -76.3615
71 -75.9796 72 -76.1560 73 -75.9738 74 -76.3237 75 -75.9913
76 -76.5281 77 -76.0423 78 -76.1993 79 -75.4372 80 -75.8662
81 -75.9021 82 -76.3623 83 -76.4873 84 -75.9756 85 -75.9514
86 -76.7054 87 -75.9890 88 -76.3121 89 -75.9860 90 -76.2221
91 -75.9265 92 -75.9643 93 -75.9433 94 -76.0896 95 -76.1753
96 -76.1538 97 -76.1494 98 -76.1052 99 -75.6290 100 -75.6321
101 -76.3785 102 -38.9319 103 -40.6827 104 -38.9448 105 -40.6621
106 -38.9144 107 -40.7104 108 -38.9332 109 -40.7165 110 -40.1794
111 -40.2087 112 -40.4169 113 -39.9655 114 -39.6550 115 -40.0063
116 -41.1461 117 -40.2677
E-fermi : -2.2787 XC(G=0): -6.1323 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1780 2.00000
2 -21.6589 2.00000
3 -21.5957 2.00000
4 -21.5004 2.00000
5 -21.4778 2.00000
6 -21.3804 2.00000
7 -21.3529 2.00000
8 -21.3227 2.00000
9 -21.2970 2.00000
10 -21.2822 2.00000
11 -21.2481 2.00000
12 -21.2281 2.00000
13 -21.1902 2.00000
14 -21.0879 2.00000
15 -21.0542 2.00000
16 -20.9757 2.00000
17 -20.9288 2.00000
18 -20.8941 2.00000
19 -20.8642 2.00000
20 -20.7921 2.00000
21 -20.7462 2.00000
22 -20.7400 2.00000
23 -20.7260 2.00000
24 -20.6743 2.00000
25 -20.5973 2.00000
26 -20.5285 2.00000
27 -20.4269 2.00000
28 -20.3928 2.00000
29 -20.3214 2.00000
30 -20.3164 2.00000
31 -20.2986 2.00000
32 -20.2846 2.00000
33 -20.2514 2.00000
34 -20.1938 2.00000
35 -20.1734 2.00000
36 -20.0922 2.00000
37 -20.0814 2.00000
38 -20.0564 2.00000
39 -20.0290 2.00000
40 -20.0109 2.00000
41 -19.9977 2.00000
42 -19.9433 2.00000
43 -19.9099 2.00000
44 -19.8604 2.00000
45 -19.8456 2.00000
46 -19.8000 2.00000
47 -19.7780 2.00000
48 -19.7446 2.00000
49 -19.7167 2.00000
50 -19.7158 2.00000
51 -19.7095 2.00000
52 -19.7011 2.00000
53 -19.6806 2.00000
54 -19.6601 2.00000
55 -19.6461 2.00000
56 -19.6414 2.00000
57 -19.6350 2.00000
58 -19.6125 2.00000
59 -19.6121 2.00000
60 -19.6043 2.00000
61 -19.5939 2.00000
62 -19.5894 2.00000
63 -19.5863 2.00000
64 -19.5671 2.00000
65 -19.5568 2.00000
66 -19.5428 2.00000
67 -19.5249 2.00000
68 -19.5222 2.00000
69 -19.5055 2.00000
70 -19.3578 2.00000
71 -11.5082 2.00000
72 -11.0723 2.00000
73 -10.9918 2.00000
74 -10.7441 2.00000
75 -10.7390 2.00000
76 -10.6979 2.00000
77 -10.6716 2.00000
78 -10.6322 2.00000
79 -10.5987 2.00000
80 -10.4812 2.00000
81 -10.3047 2.00000
82 -9.9433 2.00000
83 -9.9280 2.00000
84 -9.8884 2.00000
85 -9.8062 2.00000
86 -9.7497 2.00000
87 -9.7228 2.00000
88 -9.6842 2.00000
89 -9.6611 2.00000
90 -9.5619 2.00000
91 -9.5332 2.00000
92 -9.3259 2.00000
93 -9.0221 2.00000
94 -8.8770 2.00000
95 -8.8429 2.00000
96 -8.7739 2.00000
97 -8.7201 2.00000
98 -8.7055 2.00000
99 -8.6428 2.00000
100 -8.5936 2.00000
101 -8.5412 2.00000
102 -8.4908 2.00000
103 -8.4435 2.00000
104 -8.4097 2.00000
105 -8.2719 2.00000
106 -8.2455 2.00000
107 -8.1958 2.00000
108 -8.0832 2.00000
109 -8.0056 2.00000
110 -7.9955 2.00000
111 -7.9767 2.00000
112 -7.9646 2.00000
113 -7.8769 2.00000
114 -7.8606 2.00000
115 -7.8531 2.00000
116 -7.8114 2.00000
117 -7.7917 2.00000
118 -7.7763 2.00000
119 -7.7267 2.00000
120 -7.7017 2.00000
121 -7.6726 2.00000
122 -7.6263 2.00000
123 -7.6199 2.00000
124 -7.5786 2.00000
125 -7.5450 2.00000
126 -7.5166 2.00000
127 -7.4881 2.00000
128 -7.4819 2.00000
129 -7.4482 2.00000
130 -7.4211 2.00000
131 -7.3742 2.00000
132 -7.3699 2.00000
133 -7.3221 2.00000
134 -7.3064 2.00000
135 -7.3009 2.00000
136 -7.2078 2.00000
137 -7.1608 2.00000
138 -7.1240 2.00000
139 -6.9528 2.00000
140 -6.8074 2.00000
141 -6.6931 2.00000
142 -6.3275 2.00000
143 -6.0275 2.00000
144 -5.7701 2.00000
145 -5.7170 2.00000
146 -5.6394 2.00000
147 -5.6291 2.00000
148 -5.5389 2.00000
149 -5.4772 2.00000
150 -5.4530 2.00000
151 -5.3944 2.00000
152 -5.3823 2.00000
153 -5.3600 2.00000
154 -5.3265 2.00000
155 -5.3098 2.00000
156 -5.2731 2.00000
157 -5.2475 2.00000
158 -5.2467 2.00000
159 -5.2202 2.00000
160 -5.1966 2.00000
161 -5.1782 2.00000
162 -5.1522 2.00000
163 -5.1223 2.00000
164 -5.0984 2.00000
165 -5.0866 2.00000
166 -5.0694 2.00000
167 -5.0343 2.00000
168 -4.9702 2.00000
169 -4.9371 2.00000
170 -4.9266 2.00000
171 -4.9020 2.00000
172 -4.8819 2.00000
173 -4.8611 2.00000
174 -4.8249 2.00000
175 -4.8034 2.00000
176 -4.7872 2.00000
177 -4.7623 2.00000
178 -4.7305 2.00000
179 -4.6918 2.00000
180 -4.6780 2.00000
181 -4.6467 2.00000
182 -4.6314 2.00000
183 -4.6172 2.00000
184 -4.6056 2.00000
185 -4.5572 2.00000
186 -4.5553 2.00000
187 -4.5310 2.00000
188 -4.5151 2.00000
189 -4.5117 2.00000
190 -4.4936 2.00000
191 -4.4825 2.00000
192 -4.4103 2.00000
193 -4.4061 2.00000
194 -4.3849 2.00000
195 -4.3739 2.00000
196 -4.3704 2.00000
197 -4.3179 2.00000
198 -4.3077 2.00000
199 -4.3032 2.00000
200 -4.2528 2.00000
201 -4.2193 2.00000
202 -4.1787 2.00000
203 -4.1567 2.00000
204 -4.1336 2.00000
205 -4.1181 2.00000
206 -4.1030 2.00000
207 -4.0856 2.00000
208 -4.0509 2.00000
209 -4.0368 2.00000
210 -4.0193 2.00000
211 -4.0153 2.00000
212 -3.9810 2.00000
213 -3.9540 2.00000
214 -3.9409 2.00000
215 -3.8563 2.00000
216 -3.8478 2.00000
217 -3.8393 2.00000
218 -3.7844 2.00000
219 -3.7604 2.00000
220 -3.7509 2.00000
221 -3.7359 2.00000
222 -3.7222 2.00000
223 -3.6909 2.00000
224 -3.6792 2.00000
225 -3.6361 2.00000
226 -3.6091 2.00000
227 -3.5922 2.00000
228 -3.5818 2.00000
229 -3.5646 2.00000
230 -3.5417 2.00000
231 -3.5312 2.00000
232 -3.5239 2.00000
233 -3.4977 2.00000
234 -3.4790 2.00000
235 -3.4483 2.00000
236 -3.4028 2.00000
237 -3.3951 2.00000
238 -3.3859 2.00000
239 -3.3637 2.00000
240 -3.3434 2.00000
241 -3.3362 2.00000
242 -3.3053 2.00000
243 -3.2843 2.00000
244 -3.2667 2.00000
245 -3.2540 2.00000
246 -3.2254 2.00000
247 -3.1753 2.00000
248 -3.1414 2.00000
249 -3.1350 2.00000
250 -3.1281 2.00000
251 -3.0991 2.00000
252 -3.0913 2.00000
253 -3.0565 2.00000
254 -3.0441 2.00000
255 -3.0070 2.00000
256 -2.9846 2.00001
257 -2.9713 2.00001
258 -2.9378 2.00003
259 -2.9337 2.00004
260 -2.9186 2.00006
261 -2.9170 2.00006
262 -2.8855 2.00015
263 -2.8593 2.00032
264 -2.8504 2.00040
265 -2.8287 2.00071
266 -2.8083 2.00117
267 -2.7474 2.00453
268 -2.7256 2.00698
269 -2.6757 2.01678
270 -2.6483 2.02532
271 -2.6348 2.03038
272 -2.5799 2.05476
273 -2.5253 2.07089
274 -2.5127 2.06993
275 -2.4740 2.04498
276 -2.4729 2.04363
277 -2.4321 1.96211
278 -2.4114 1.89273
279 -2.3782 1.73737
280 -2.3703 1.69214
281 2.7030 -0.00000
282 3.1227 0.00000
283 3.6414 0.00000
284 4.0237 0.00000
285 4.3745 0.00000
286 4.3874 0.00000
287 4.4739 0.00000
288 4.5714 0.00000
289 4.6708 0.00000
290 4.8469 0.00000
291 4.9690 0.00000
292 5.0100 0.00000
293 5.1053 0.00000
294 5.2185 0.00000
295 5.3037 0.00000
296 5.3523 0.00000
297 5.4074 0.00000
298 5.4626 0.00000
299 5.5166 0.00000
300 5.5621 0.00000
301 5.5758 0.00000
302 5.7239 0.00000
303 5.7743 0.00000
304 5.8355 0.00000
305 5.8945 0.00000
306 5.9614 0.00000
307 6.0280 0.00000
308 6.1259 0.00000
309 6.1574 0.00000
310 6.2112 0.00000
311 6.2372 0.00000
312 6.2881 0.00000
313 6.3225 0.00000
314 6.3401 0.00000
315 6.4293 0.00000
316 6.4428 0.00000
317 6.4710 0.00000
318 6.4956 0.00000
319 6.5462 0.00000
320 6.5790 0.00000
321 6.6202 0.00000
322 6.6341 0.00000
323 6.6421 0.00000
324 6.6934 0.00000
325 6.7394 0.00000
326 6.7832 0.00000
327 6.8110 0.00000
328 6.8383 0.00000
329 6.8609 0.00000
330 6.8961 0.00000
331 6.9191 0.00000
332 6.9502 0.00000
333 6.9674 0.00000
334 7.0006 0.00000
335 7.0416 0.00000
336 7.0887 0.00000
337 7.1240 0.00000
338 7.1361 0.00000
339 7.1842 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1594 2.00000
2 -21.6889 2.00000
3 -21.5677 2.00000
4 -21.5025 2.00000
5 -21.4406 2.00000
6 -21.4290 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 57531.89367 57720.01134-69106.13077 13.49734 305.40368 -232.09503
Hartree 67684.99282 67452.16257-56971.38023 31.65503 291.89223 -114.88041
E(xc) -2611.06409 -2608.88229 -2610.76033 0.90961 -0.08069 -0.47905
Local ************************118186.76944 -20.74749 -599.09171 307.31897
n-local -803.67870 -795.58813 -778.80676 -9.51447 -0.72963 -2.79742
augment 337.48074 330.65431 328.89092 -0.42274 0.26262 2.75181
Kinetic 10565.38930 10455.98656 10426.26307 -8.74168 2.48334 41.41475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.1456856 -27.7252726 -41.5574730 6.6355924 0.1398355 1.2336145
in kB -11.6287950 -19.9688957 -29.9314223 4.7792299 0.1007153 0.8885005
external PRESSURE = -20.5097044 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 0.409E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.456E-03 -.277E-04 0.671E-03
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0.677E+01 0.602E+02 -.124E+03 -.109E+02 -.759E+02 0.110E+03 0.533E+01 0.154E+02 0.122E+02 -.192E-03 -.412E-04 0.161E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.434E-03 -.323E-03 0.908E-03
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0.243E+02 0.222E+03 -.889E+03 -.308E+02 -.247E+03 0.903E+03 0.635E+01 0.247E+02 -.142E+02 0.650E-04 0.607E-04 -.102E-03
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0.801E+02 0.116E+03 -.992E+03 -.925E+02 -.118E+03 0.102E+04 0.126E+02 0.231E+01 -.289E+02 0.591E-04 0.237E-03 -.123E-03
0.712E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.421E-03 -.198E-03 0.962E-03
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0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.351E-03 0.691E-04 0.750E-03
0.912E+01 0.393E+01 -.491E+03 -.101E+02 -.185E+02 0.481E+03 0.974E+00 0.145E+02 0.107E+02 -.198E-03 0.642E-04 -.554E-04
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0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.163E+00 0.151E+02 0.360E+01 0.432E-03 0.320E-03 0.333E-03
0.464E+02 0.646E+02 -.178E+03 -.601E+02 -.779E+02 0.162E+03 0.129E+02 0.135E+02 0.175E+02 -.393E-03 0.155E-03 0.901E-04
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.417E+01 -.411E-03 0.212E-03 0.711E-03
0.292E+02 0.178E+02 -.388E+03 -.394E+02 -.111E+02 0.400E+03 0.102E+02 -.658E+01 -.122E+02 -.136E-03 0.191E-03 -.177E-03
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.600E-03 -.518E-04 0.515E-03
0.899E+02 -.108E+03 -.650E+03 -.107E+03 0.105E+03 0.629E+03 0.171E+02 0.248E+01 0.207E+02 -.238E-04 -.244E-04 -.274E-03
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0.241E+02 -.118E+03 -.872E+03 0.950E+00 0.952E+02 0.876E+03 -.246E+02 0.225E+02 -.254E+01 -.428E-04 -.244E-03 -.550E-04
0.839E+02 0.912E+02 -.921E+03 -.889E+02 -.956E+02 0.936E+03 0.477E+01 0.493E+01 -.144E+02 -.702E-04 -.283E-03 0.164E-03
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0.739E+02 -.144E+03 -.681E+03 -.850E+02 0.167E+03 0.654E+03 0.112E+02 -.224E+02 0.270E+02 0.791E-04 -.352E-03 0.121E-03
-.108E+03 0.107E+03 -.921E+03 0.104E+03 -.144E+03 0.928E+03 0.441E+01 0.369E+02 -.786E+01 0.261E-03 -.790E-03 0.366E-03
0.144E+03 -.138E+03 -.833E+03 -.172E+03 0.162E+03 0.815E+03 0.278E+02 -.236E+02 0.160E+02 -.302E-03 -.274E-03 -.100E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.454E-04 0.247E-05 0.566E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.439E-06 0.104E-03 -.312E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 -.490E-04 0.219E-04 0.785E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.213E-04 -.954E-04 0.955E-05
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.604E-04 0.269E-04 0.154E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.216E-04 0.955E-04 -.105E-05
-.268E+02 0.391E+02 -.274E+02 0.321E+02 -.425E+02 0.226E+02 -.526E+01 0.333E+01 0.476E+01 0.348E-05 -.130E-04 -.519E-04
0.449E+02 0.542E+02 -.944E+02 -.506E+02 -.588E+02 0.910E+02 0.573E+01 0.461E+01 0.340E+01 -.546E-04 0.129E-04 -.248E-04
0.489E+02 -.742E+02 -.146E+03 -.539E+02 0.808E+02 0.145E+03 0.502E+01 -.660E+01 0.547E+00 -.313E-04 0.696E-04 -.219E-04
-.257E+02 0.742E+02 -.159E+03 0.279E+02 -.821E+02 0.160E+03 -.216E+01 0.782E+01 -.246E+00 -.414E-05 0.238E-04 0.618E-04
0.243E+02 -.496E+01 -.191E+03 -.288E+02 0.245E+01 0.197E+03 0.445E+01 0.255E+01 -.619E+01 0.391E-04 -.252E-04 -.432E-04
-.772E+02 -.513E+02 -.165E+03 0.837E+02 0.568E+02 0.166E+03 -.632E+01 -.534E+01 -.153E+01 0.664E-04 -.813E-04 0.295E-04
-.528E+01 0.101E+01 -.199E+03 0.800E+01 -.282E+01 0.210E+03 -.211E+01 0.140E+01 -.917E+01 -.325E-04 -.657E-04 -.564E-04
0.315E+02 -.798E+02 -.200E+03 -.333E+02 0.850E+02 0.205E+03 0.181E+01 -.551E+01 -.578E+01 -.156E-04 -.574E-04 -.154E-04
-----------------------------------------------------------------------------------------------
-.878E+02 -.879E+02 0.445E+02 -.426E-13 0.284E-12 0.244E-11 0.877E+02 0.879E+02 -.445E+02 0.538E-03 -.164E-02 0.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.035272 0.034751 0.021967
3.58065 1.22216 7.20237 -0.062438 -0.053811 0.024443
2.96563 0.87010 14.28065 -0.037581 0.076375 -0.193691
0.91763 3.88766 3.51309 -0.029763 -0.004014 0.099453
0.84938 3.73618 10.84339 -0.187532 0.297123 -0.593975
3.36384 3.62790 5.36278 0.018751 0.006556 0.070223
3.31892 3.41885 12.58446 0.015236 0.179743 0.303393
1.19462 6.16473 8.95528 -0.042452 -0.139637 0.110439
3.63807 6.09720 7.19090 0.015583 0.015622 0.108002
3.11227 5.83545 14.41968 -0.581631 -0.048371 -1.019421
1.04515 8.74535 3.44062 0.016236 -0.002744 0.107419
0.79931 8.55019 10.86674 0.267190 -0.077365 -0.041189
3.44327 8.50887 5.35962 -0.006044 -0.042234 0.101053
3.30708 8.19729 12.61870 0.047002 -0.232123 0.175718
6.02722 1.70194 9.06670 0.059419 -0.090431 -0.228687
8.41137 0.97806 7.22696 0.071272 0.002358 0.003900
7.91725 1.18884 14.44532 0.058366 0.013485 -0.021531
5.75312 3.60997 3.48643 0.011703 0.020196 0.100104
5.78579 4.15253 10.80634 -0.160616 0.875184 -0.295816
8.19149 3.40094 5.38287 0.026015 0.007898 0.092863
8.10215 3.44744 12.56149 0.079616 -0.010244 0.016982
6.09912 6.62892 9.02959 -0.054934 -0.060289 0.110363
8.47371 5.90592 7.15372 0.002282 0.033558 0.082494
7.95228 6.40549 15.29568 -0.189639 -0.106165 0.079922
5.82431 8.48726 3.46446 -0.002740 0.019813 0.100315
5.68854 9.02657 10.85883 0.393818 -0.651449 0.557696
8.28989 8.29991 5.31138 0.008073 -0.008460 0.133037
8.13322 8.34699 12.77063 0.011869 -0.016233 0.047968
9.39618 3.78819 15.23858 0.039531 0.034842 0.072428
5.31315 2.10220 15.30623 -0.100731 0.258407 0.113633
6.03968 4.74499 16.91554 1.646561 -1.111085 -0.610175
0.63546 0.18203 2.42785 -0.011858 -0.006795 -0.036373
0.73207 0.31376 10.27931 -0.123542 0.007805 -0.080611
2.87554 2.37976 6.29488 -0.005544 0.042389 -0.021717
2.99847 1.83839 12.95181 0.000370 -0.010130 0.070667
1.44258 2.65182 2.52740 0.008822 0.002844 -0.047979
1.45982 2.72874 9.72879 -0.021693 -0.078978 -0.034724
4.01271 4.80434 6.28263 0.008683 -0.109343 -0.059360
3.44690 4.31155 13.96073 0.008425 0.007462 -0.003874
4.47080 3.04400 4.31939 0.059567 -0.023885 -0.054369
4.30768 3.68722 11.26732 -0.492818 -0.657067 1.363650
2.10813 4.27747 4.56105 -0.071112 0.018364 -0.058624
1.86541 3.95506 12.05764 -0.015935 -0.008133 0.001003
2.54297 0.71836 8.35384 0.043601 -0.001084 -0.026417
1.47120 0.73835 14.91918 -0.082571 -0.029898 0.008277
0.07447 1.44374 7.88135 -0.019910 0.026448 -0.039044
8.72949 2.25615 15.40476 -0.018281 -0.021220 -0.002001
0.43282 5.10407 2.57692 0.005178 -0.000367 -0.024438
0.62879 5.16990 10.11027 -0.208176 0.091143 -0.303848
2.94232 7.26556 6.29074 -0.021947 0.083596 -0.068038
3.64736 6.69914 13.12605 -0.024830 0.187082 0.099911
1.55355 7.46494 2.50534 0.002618 -0.016213 -0.040176
1.34154 7.61766 9.66182 -0.032820 0.085188 0.053484
4.04763 9.70253 6.29233 0.018107 -0.063248 -0.044198
3.62191 9.18969 13.87382 0.019136 -0.072658 -0.060156
4.58206 7.92083 4.35471 0.065545 0.006052 -0.046322
4.22387 8.51366 11.33720 0.441023 0.278372 -0.520221
2.21342 9.14452 4.50882 -0.070487 0.019864 -0.059336
1.76167 8.45886 12.17940 -0.074554 0.017563 -0.039088
2.63791 5.65983 8.40368 0.027615 0.019250 -0.055711
0.21787 6.29261 7.66720 0.002214 0.043133 -0.053134
9.11248 5.32209 15.85934 -0.050433 0.022448 -0.002398
5.37499 9.65934 2.45523 0.032969 -0.019403 -0.033758
5.54627 0.81586 10.35004 0.081185 -0.054570 0.246394
7.90330 1.93310 6.01566 -0.024001 0.064289 -0.031023
7.61109 1.95096 13.02001 -0.008507 -0.030659 0.026753
6.27660 2.34148 2.54339 -0.002194 -0.011569 -0.041350
6.35765 3.19769 9.61702 0.052703 -0.044448 0.196850
8.50401 4.36893 6.64983 -0.004758 -0.110519 -0.088927
8.90774 4.19348 13.73582 -0.011365 0.006390 -0.015533
9.43985 3.24281 4.36181 0.099176 -0.018765 -0.079537
9.16057 3.21527 11.41894 1.158276 -0.276661 -1.780459
6.91752 3.98328 4.56456 -0.075332 0.020179 -0.057938
6.81915 4.26006 12.05960 -0.106481 0.046081 -0.052119
7.33201 0.98390 8.43668 -0.104448 0.031640 0.066678
6.51111 0.93031 15.26260 -0.076131 0.055339 0.052025
4.89063 1.84584 7.92346 0.039159 0.016604 0.052860
3.84434 1.43534 15.54003 0.198887 0.071291 0.103926
5.33828 4.79881 2.48351 0.017020 0.010906 -0.054340
5.66636 5.67604 10.26968 -0.178412 0.014101 -0.303641
7.98832 6.81285 5.89714 -0.020571 0.073641 -0.067382
8.02667 7.00928 13.74599 -0.006174 -0.017270 0.032594
6.31671 7.20436 2.52549 0.008892 -0.003223 -0.036661
6.25662 8.12866 9.63391 -0.013611 0.114619 -0.052293
8.60621 9.23844 6.60336 0.004911 -0.077246 -0.063745
8.62788 9.53521 13.90127 -0.012501 0.040102 0.016983
9.53717 8.16664 4.29089 0.097781 -0.004376 -0.077598
9.06503 8.10797 11.39279 -0.802384 0.200105 1.793899
7.01990 8.89665 4.49628 -0.084900 0.052436 -0.080947
6.69786 8.85595 12.17111 -0.070667 0.024484 -0.033447
7.50172 6.09504 8.43550 -0.004210 -0.016062 -0.023800
6.56572 5.55008 15.54100 -0.371994 0.104504 0.546270
5.00684 6.67406 7.83667 -0.030076 0.015020 -0.079133
3.87417 6.03963 15.82355 0.447548 0.191311 0.794746
5.51831 3.25123 16.42253 -0.295608 0.505794 0.120803
5.31028 2.70565 13.77074 -0.046892 -0.027133 0.066992
8.10283 7.62555 16.38513 0.042409 -0.038086 0.015917
1.17999 3.55434 15.74052 -0.062253 0.047117 -0.025414
1.55804 6.34237 14.56272 0.075777 -0.047903 0.036502
7.39279 4.20988 17.77694 -0.526315 0.104339 -0.134293
5.15160 5.57703 18.00830 -0.864784 0.488427 -2.084592
0.94317 1.12583 2.52410 -0.000930 -0.007738 0.007349
1.88421 2.93589 1.71068 0.006439 -0.011990 0.023670
0.87289 5.99837 2.57787 -0.001291 -0.011078 0.013135
1.98471 7.71363 1.67129 0.000858 -0.008946 0.038365
5.71013 0.85173 2.54231 0.001105 -0.017386 -0.010403
6.65283 2.60701 1.68821 0.002168 -0.006390 0.029189
5.71277 5.72099 2.54868 0.005434 -0.009608 0.010537
6.70632 7.45709 1.67235 0.008183 -0.011308 0.034965
5.98204 2.27409 13.19828 0.023695 -0.014899 -0.018061
0.79257 0.18139 14.48646 0.010457 0.014965 0.007298
7.50487 8.38565 16.29383 -0.007223 0.033287 -0.012345
1.41952 2.60416 15.75637 0.013525 -0.035954 -0.004699
1.03702 6.01635 15.32475 -0.029887 0.039567 -0.008795
8.10086 4.84708 17.94495 0.102546 0.206778 0.018379
5.37865 5.42213 18.90124 0.607718 -0.411784 1.935641
3.63394 6.70964 16.49237 0.043541 -0.329586 -0.380643
-----------------------------------------------------------------------------------
total drift: -0.030866 -0.005016 0.012584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4102029259 eV
energy without entropy= -846.5544189986 energy(sigma->0) = -846.45827495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.606 0.925 0.469 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.990 0.505 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.525 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.233
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.929 0.454 2.000
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.892 0.433 1.925
29 0.621 0.946 0.465 2.032
30 0.624 0.968 0.489 2.080
31 0.613 0.918 0.443 1.974
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.973 0.005 4.215
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 1.236 2.990 0.006 4.231
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.983 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.948 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 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 3.022 0.006 4.260
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 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.197
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 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.237 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.956 0.006 4.201
93 1.230 3.008 0.005 4.243
94 1.238 2.982 0.010 4.229
95 1.227 2.991 0.004 4.223
96 1.247 2.976 0.011 4.234
97 1.243 2.954 0.011 4.208
98 1.247 2.954 0.011 4.212
99 1.245 2.957 0.010 4.212
100 1.246 2.942 0.011 4.198
101 1.244 2.979 0.012 4.234
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 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.153 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 0.155 0.006 0.000 0.162
116 0.165 0.007 0.001 0.173
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.13 239.25 16.07 363.45
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1047.720
User time (sec): 841.807
System time (sec): 205.913
Elapsed time (sec): 1048.049
Maximum memory used (kb): 948400.
Average memory used (kb): N/A
Minor page faults: 329155
Major page faults: 0
Voluntary context switches: 25222