iterations/neb0_image09_iter57_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 15:19:12
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 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 0.815 0.658 0.654- 92 1.64 97 1.64 82 1.67 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 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.63 100 1.65 92 1.65 101 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 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 0.372 0.688 0.560- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.869 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 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 0.201 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.62 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.96 10 1.63
95 0.562 0.337 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.588- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.651 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.570 0.766- 116 0.98 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.106 0.619 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.98
117 0.372 0.681 0.703- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303764220 0.089976080 0.609511880
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340540790 0.351095640 0.537230660
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315871120 0.598744030 0.613624750
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338875300 0.842006480 0.538610120
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811420290 0.123093510 0.617086350
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831564830 0.353922110 0.536185440
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814684810 0.658282350 0.653571870
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834087740 0.856478790 0.545410330
0.964032380 0.389426380 0.650593430
0.543179750 0.219110440 0.653514350
0.625774530 0.483506290 0.721985110
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306498960 0.189250160 0.553016650
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353045750 0.442744900 0.595311120
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191298450 0.406159860 0.514590250
0.260968990 0.073721060 0.356579720
0.150428200 0.075398510 0.636867080
0.007642540 0.148162020 0.336411780
0.895806120 0.232260660 0.657919770
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372229990 0.688434090 0.559551730
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372110060 0.944138880 0.591822470
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180175340 0.868691900 0.519949700
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932456340 0.545811000 0.677367070
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780563030 0.200848110 0.556120940
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914419670 0.430636470 0.586275030
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699652200 0.437515450 0.514757070
0.752439570 0.100971920 0.360115750
0.666992830 0.099857360 0.652406250
0.501895550 0.189427200 0.338209490
0.393992950 0.148590400 0.663458410
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822081020 0.719509280 0.587277830
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883190140 0.979017190 0.593964640
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687007620 0.908910070 0.519552640
0.769855280 0.625497020 0.360065400
0.672208650 0.573449830 0.665271370
0.513820880 0.684917630 0.334504850
0.399454490 0.618751000 0.673498050
0.561629380 0.337350610 0.700741690
0.543548070 0.278269960 0.587548000
0.833457680 0.784008370 0.699598680
0.120872640 0.366078050 0.671675840
0.157189280 0.650508900 0.621325010
0.758758070 0.434777610 0.760849820
0.523576730 0.570258110 0.766014110
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
0.613064380 0.233095250 0.563550900
0.081068310 0.018235750 0.618335420
0.770907380 0.861320350 0.696045410
0.145977650 0.268670200 0.672695810
0.105566380 0.618505900 0.654598970
0.829864100 0.503288650 0.766744970
0.552011770 0.557901200 0.805704420
0.371564770 0.681196850 0.703114660
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
0.30376422 0.08997608 0.60951188
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34054079 0.35109564 0.53723066
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31587112 0.59874403 0.61362475
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33887530 0.84200648 0.53861012
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81142029 0.12309351 0.61708635
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83156483 0.35392211 0.53618544
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81468481 0.65828235 0.65357187
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83408774 0.85647879 0.54541033
0.96403238 0.38942638 0.65059343
0.54317975 0.21911044 0.65351435
0.62577453 0.48350629 0.72198511
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30649896 0.18925016 0.55301665
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35304575 0.44274490 0.59531112
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19129845 0.40615986 0.51459025
0.26096899 0.07372106 0.35657972
0.15042820 0.07539851 0.63686708
0.00764254 0.14816202 0.33641178
0.89580612 0.23226066 0.65791977
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37222999 0.68843409 0.55955173
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37211006 0.94413888 0.59182247
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18017534 0.86869190 0.51994970
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93245634 0.54581100 0.67736707
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78056303 0.20084811 0.55612094
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91441967 0.43063647 0.58627503
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965220 0.43751545 0.51475707
0.75243957 0.10097192 0.36011575
0.66699283 0.09985736 0.65240625
0.50189555 0.18942720 0.33820949
0.39399295 0.14859040 0.66345841
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82208102 0.71950928 0.58727783
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88319014 0.97901719 0.59396464
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68700762 0.90891007 0.51955264
0.76985528 0.62549702 0.36006540
0.67220865 0.57344983 0.66527137
0.51382088 0.68491763 0.33450485
0.39945449 0.61875100 0.67349805
0.56162938 0.33735061 0.70074169
0.54354807 0.27826996 0.58754800
0.83345768 0.78400837 0.69959868
0.12087264 0.36607805 0.67167584
0.15718928 0.65050890 0.62132501
0.75875807 0.43477761 0.76084982
0.52357673 0.57025811 0.76601411
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
0.61306438 0.23309525 0.56355090
0.08106831 0.01823575 0.61833542
0.77090738 0.86132035 0.69604541
0.14597765 0.26867020 0.67269581
0.10556638 0.61850590 0.65459897
0.82986410 0.50328865 0.76674497
0.55201177 0.55790120 0.80570442
0.37156477 0.68119685 0.70311466
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95997576 0.87675572 14.27944928
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31833843 3.42118827 12.58606799
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07794927 5.83435343 14.37580428
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30210936 8.20478058 12.61838554
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90673896 1.19946255 14.45690154
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10303380 3.44873029 12.56158091
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93854949 6.41451387 15.31167263
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12761785 8.34580340 12.77769868
9.39384000 3.79469526 15.24189469
5.29291730 2.13508224 15.31032507
6.09774727 4.71144001 16.91443612
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98662395 1.84411412 12.95589711
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44019076 4.31424798 13.94675842
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86407331 3.95775165 12.05565571
2.54296535 0.71836160 8.35383557
1.46582052 0.73470721 14.92031815
0.07447136 1.44373813 7.88134753
8.72902149 2.26322219 15.41353384
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.62712814 6.70832207 13.10899887
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62595950 9.19999137 13.86502744
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75568617 8.46481186 12.18121519
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08615296 5.31855704 15.86913896
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60605594 1.95712826 13.02862342
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91039788 4.19625957 13.73506379
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81763493 4.26329055 12.05956391
7.33201195 0.98390270 8.43667655
6.49939157 0.97304207 15.28436485
4.89063085 1.84583925 7.92346370
3.83919338 1.44791241 15.54329132
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01062052 7.01112867 13.75855707
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60608735 9.53985678 13.91521352
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69442209 8.85671057 12.17191299
7.50171620 6.09504312 8.43549697
6.55021619 5.58787865 15.58576477
5.00683508 6.67405656 7.83667258
3.89241238 6.02930774 15.77849680
5.47269640 3.28725230 16.41675208
5.29650633 2.71155154 13.76488653
8.12147834 7.63962844 16.38997400
1.17782168 3.56718166 15.73580664
1.53170264 6.33876688 14.55620351
7.39358144 4.23661216 17.82494611
5.10189920 5.55677751 17.94593344
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
5.97389550 2.27135471 13.20269015
0.78995555 0.17769498 14.48616435
7.51196820 8.39298111 16.30672913
1.42245293 2.61800840 15.75970217
1.02867259 6.02691941 15.33573520
8.08646135 4.90420566 17.96305580
5.37897933 5.43636782 18.87578533
3.62064602 6.63780009 16.47234526
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1353 (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) : 0.4236438E+04 (-0.2386306E+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 = 46156.56622833
-Hartree energ DENC = -76262.36684255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91367269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01327739
eigenvalues EBANDS = -1930.74789387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.43835840 eV
energy without entropy = 4236.42508101 energy(sigma->0) = 4236.43393260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664220E+04 (-0.4564160E+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 = 46156.56622833
-Hartree energ DENC = -76262.36684255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91367269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01089133
eigenvalues EBANDS = -6594.96576240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.78189619 eV
energy without entropy = -427.79278752 energy(sigma->0) = -427.78552664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151392E+03 (-0.5129666E+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 = 46156.56622833
-Hartree energ DENC = -76262.36684255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91367269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19136534
eigenvalues EBANDS = -7110.28543412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92109391 eV
energy without entropy = -943.11245925 energy(sigma->0) = -942.98488235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229710E+02 (-0.1225192E+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 = 46156.56622833
-Hartree energ DENC = -76262.36684255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91367269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19567442
eigenvalues EBANDS = -7122.58684027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21819098 eV
energy without entropy = -955.41386539 energy(sigma->0) = -955.28341578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4040639E+00 (-0.4035203E+00)
number of electron 560.0000458 magnetization
augmentation part 51.8783319 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -76262.36684255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91367269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19546514
eigenvalues EBANDS = -7122.99069485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.62225483 eV
energy without entropy = -955.81771997 energy(sigma->0) = -955.68740988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079880E+03 (-0.4712933E+02)
number of electron 560.0000385 magnetization
augmentation part 42.2393040 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -77587.43912131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76242920
PAW double counting = 45905.14172462 -45508.50433056
entropy T*S EENTRO = 0.06606860
eigenvalues EBANDS = -5749.94442041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63425054 eV
energy without entropy = -847.70031914 energy(sigma->0) = -847.65627341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5618107E+00 (-0.1469906E+01)
number of electron 560.0000382 magnetization
augmentation part 41.5550283 magnetization
Broyden mixing:
rms(total) = 0.14763E+01 rms(broyden)= 0.14761E+01
rms(prec ) = 0.15067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
1.2834 1.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -77805.93713912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90965610
PAW double counting = 65530.54946315 -65133.58996472
entropy T*S EENTRO = 0.10873154
eigenvalues EBANDS = -5542.39658610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07243982 eV
energy without entropy = -847.18117137 energy(sigma->0) = -847.10868367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3413671E+00 (-0.1775891E+00)
number of electron 560.0000385 magnetization
augmentation part 41.7714732 magnetization
Broyden mixing:
rms(total) = 0.60791E+00 rms(broyden)= 0.60782E+00
rms(prec ) = 0.62662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
1.0712 1.0712 2.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -77920.35056731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93747030
PAW double counting = 75833.74330023 -75436.81033748
entropy T*S EENTRO = 0.05049124
eigenvalues EBANDS = -5431.58482905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73107274 eV
energy without entropy = -846.78156399 energy(sigma->0) = -846.74790316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.8090621E-01 (-0.6977675E-01)
number of electron 560.0000386 magnetization
augmentation part 41.7014832 magnetization
Broyden mixing:
rms(total) = 0.15852E+00 rms(broyden)= 0.15813E+00
rms(prec ) = 0.17479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
2.4558 1.1195 1.1195 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78040.44979110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18108725
PAW double counting = 82997.60010452 -82601.22445203
entropy T*S EENTRO = 0.06689738
eigenvalues EBANDS = -5316.10741187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65016653 eV
energy without entropy = -846.71706391 energy(sigma->0) = -846.67246566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.1557657E-01 (-0.1613795E-01)
number of electron 560.0000385 magnetization
augmentation part 41.6708444 magnetization
Broyden mixing:
rms(total) = 0.12520E+00 rms(broyden)= 0.12460E+00
rms(prec ) = 0.14191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.4978 1.2831 1.0626 0.8377 0.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78063.91136083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02701370
PAW double counting = 83222.42259548 -82826.05842859
entropy T*S EENTRO = 0.08440574
eigenvalues EBANDS = -5293.48221478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63458997 eV
energy without entropy = -846.71899571 energy(sigma->0) = -846.66272521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3860460E-01 (-0.5755712E-02)
number of electron 560.0000385 magnetization
augmentation part 41.6628087 magnetization
Broyden mixing:
rms(total) = 0.77347E-01 rms(broyden)= 0.77035E-01
rms(prec ) = 0.94719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
2.4904 1.6834 0.9849 0.9750 0.9750 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78078.77106341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29134903
PAW double counting = 83116.30205241 -82719.89717123
entropy T*S EENTRO = 0.12803722
eigenvalues EBANDS = -5278.93258870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59598537 eV
energy without entropy = -846.72402259 energy(sigma->0) = -846.63866444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.6335367E-02 (-0.1808642E-01)
number of electron 560.0000383 magnetization
augmentation part 41.6695681 magnetization
Broyden mixing:
rms(total) = 0.12728E+00 rms(broyden)= 0.12663E+00
rms(prec ) = 0.15442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
2.5501 1.0838 1.0838 1.2983 1.0862 0.4228 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78090.42600624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41102171
PAW double counting = 82815.76805825 -82419.29378270
entropy T*S EENTRO = 0.13345609
eigenvalues EBANDS = -5267.47846718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60232074 eV
energy without entropy = -846.73577683 energy(sigma->0) = -846.64680610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.1886905E-01 (-0.1803365E-01)
number of electron 560.0000385 magnetization
augmentation part 41.6696778 magnetization
Broyden mixing:
rms(total) = 0.60564E-01 rms(broyden)= 0.59332E-01
rms(prec ) = 0.79372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
2.5549 1.6035 1.0792 1.0792 1.0441 0.5478 0.5478 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78097.67709618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47764666
PAW double counting = 82902.58688342 -82506.10972636
entropy T*S EENTRO = 0.13619752
eigenvalues EBANDS = -5260.28075606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58345169 eV
energy without entropy = -846.71964921 energy(sigma->0) = -846.62885086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.7027871E-02 (-0.4077657E-02)
number of electron 560.0000384 magnetization
augmentation part 41.6673809 magnetization
Broyden mixing:
rms(total) = 0.29371E-01 rms(broyden)= 0.29135E-01
rms(prec ) = 0.39573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
2.5557 2.0099 1.0502 1.0502 1.0062 0.7280 0.7280 0.4626 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78106.98810495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57295289
PAW double counting = 82746.96525788 -82350.45647821
entropy T*S EENTRO = 0.14116540
eigenvalues EBANDS = -5251.09461614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57642382 eV
energy without entropy = -846.71758922 energy(sigma->0) = -846.62347895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1308523E-02 (-0.1303743E-02)
number of electron 560.0000384 magnetization
augmentation part 41.6648105 magnetization
Broyden mixing:
rms(total) = 0.31834E-01 rms(broyden)= 0.31684E-01
rms(prec ) = 0.43338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
2.5517 2.5517 1.0241 1.0241 1.0475 1.0475 0.5856 0.5856 0.4442 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78119.46025690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66062097
PAW double counting = 82585.63388582 -82189.08742159
entropy T*S EENTRO = 0.14390306
eigenvalues EBANDS = -5238.74924598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57511529 eV
energy without entropy = -846.71901836 energy(sigma->0) = -846.62308298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3441627E-03 (-0.7531170E-03)
number of electron 560.0000383 magnetization
augmentation part 41.6640029 magnetization
Broyden mixing:
rms(total) = 0.38982E-01 rms(broyden)= 0.38912E-01
rms(prec ) = 0.52163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
2.5637 2.5637 1.2373 1.2373 1.0408 1.0408 0.6675 0.6675 0.4392 0.4392
0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78130.65942305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72033311
PAW double counting = 82456.85356752 -82060.27561674
entropy T*S EENTRO = 0.14647413
eigenvalues EBANDS = -5227.64419375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57545946 eV
energy without entropy = -846.72193359 energy(sigma->0) = -846.62428417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1139275E-02 (-0.5366975E-03)
number of electron 560.0000384 magnetization
augmentation part 41.6646192 magnetization
Broyden mixing:
rms(total) = 0.13906E-01 rms(broyden)= 0.13615E-01
rms(prec ) = 0.19627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.7182 2.4565 1.3887 1.3887 1.0360 1.0360 0.7733 0.7733 0.5429 0.5429
0.3829 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78137.25356465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73651108
PAW double counting = 82461.15661931 -82064.57102078
entropy T*S EENTRO = 0.14606973
eigenvalues EBANDS = -5221.07233419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57432018 eV
energy without entropy = -846.72038991 energy(sigma->0) = -846.62301009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2125271E-02 (-0.1976526E-03)
number of electron 560.0000384 magnetization
augmentation part 41.6651914 magnetization
Broyden mixing:
rms(total) = 0.85118E-02 rms(broyden)= 0.83992E-02
rms(prec ) = 0.13276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
3.0476 2.5279 1.3508 1.3508 1.1503 1.1503 0.8998 0.8998 0.6946 0.5203
0.5203 0.3825 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78144.99071963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76214745
PAW double counting = 82474.01362918 -82077.42278598
entropy T*S EENTRO = 0.14774181
eigenvalues EBANDS = -5213.36985761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57644545 eV
energy without entropy = -846.72418727 energy(sigma->0) = -846.62569272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2977224E-02 (-0.1530144E-03)
number of electron 560.0000384 magnetization
augmentation part 41.6650407 magnetization
Broyden mixing:
rms(total) = 0.76592E-02 rms(broyden)= 0.76306E-02
rms(prec ) = 0.11030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
3.4658 2.5734 1.6276 1.3477 1.3477 1.0778 0.9078 0.9078 0.7458 0.7458
0.5059 0.5059 0.3824 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78153.03069771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79351949
PAW double counting = 82467.76860574 -82071.17270897
entropy T*S EENTRO = 0.14921293
eigenvalues EBANDS = -5205.37075348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57942268 eV
energy without entropy = -846.72863560 energy(sigma->0) = -846.62916032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3081859E-02 (-0.9385520E-04)
number of electron 560.0000384 magnetization
augmentation part 41.6643655 magnetization
Broyden mixing:
rms(total) = 0.58429E-02 rms(broyden)= 0.58356E-02
rms(prec ) = 0.80429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
4.0895 2.5925 1.9182 1.2226 1.2226 1.0901 1.0901 1.1250 0.7457 0.7457
0.6478 0.5161 0.5161 0.2402 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78159.04740261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80776714
PAW double counting = 82485.04662527 -82088.45207509
entropy T*S EENTRO = 0.14946678
eigenvalues EBANDS = -5199.37028535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58250454 eV
energy without entropy = -846.73197131 energy(sigma->0) = -846.63232680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2035060E-02 (-0.3453805E-04)
number of electron 560.0000384 magnetization
augmentation part 41.6644101 magnetization
Broyden mixing:
rms(total) = 0.34382E-02 rms(broyden)= 0.34197E-02
rms(prec ) = 0.44202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
4.6607 2.6235 2.1646 1.2485 1.2485 1.1503 1.1503 1.1351 0.7891 0.7891
0.7268 0.7268 0.5076 0.5076 0.2402 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78162.77490649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81470212
PAW double counting = 82498.93403135 -82102.34046112
entropy T*S EENTRO = 0.14955053
eigenvalues EBANDS = -5195.65085530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58453960 eV
energy without entropy = -846.73409012 energy(sigma->0) = -846.63438977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1396704E-02 (-0.1500877E-04)
number of electron 560.0000384 magnetization
augmentation part 41.6641514 magnetization
Broyden mixing:
rms(total) = 0.20725E-02 rms(broyden)= 0.20581E-02
rms(prec ) = 0.27276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
5.7992 2.6903 2.4525 1.3334 1.3334 1.2395 1.0414 1.0414 0.9788 0.7859
0.7859 0.7070 0.7070 0.5076 0.5076 0.2402 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78164.94419777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81681407
PAW double counting = 82512.67824381 -82116.08787945
entropy T*S EENTRO = 0.14972914
eigenvalues EBANDS = -5193.48204543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58593630 eV
energy without entropy = -846.73566544 energy(sigma->0) = -846.63584601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.8468961E-03 (-0.4350325E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6641404 magnetization
Broyden mixing:
rms(total) = 0.16386E-02 rms(broyden)= 0.16354E-02
rms(prec ) = 0.20488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
6.4792 2.7903 2.5281 1.9120 1.1693 1.1693 1.1510 1.1510 1.1263 0.7960
0.7960 0.7580 0.7376 0.7376 0.5072 0.5072 0.3810 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78166.28991580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81745938
PAW double counting = 82521.69049500 -82125.10203758
entropy T*S EENTRO = 0.14959913
eigenvalues EBANDS = -5192.13578265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58678320 eV
energy without entropy = -846.73638233 energy(sigma->0) = -846.63664957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.4283249E-03 (-0.4545647E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6641331 magnetization
Broyden mixing:
rms(total) = 0.14042E-02 rms(broyden)= 0.13947E-02
rms(prec ) = 0.17234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
7.0599 2.9306 2.5933 2.1925 1.3178 1.3178 1.0175 1.0175 1.0166 0.9784
0.9784 0.7838 0.7838 0.6644 0.6644 0.5065 0.5065 0.2402 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78166.81496929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81718601
PAW double counting = 82521.08263221 -82124.49450792
entropy T*S EENTRO = 0.14958944
eigenvalues EBANDS = -5191.61054128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58721152 eV
energy without entropy = -846.73680096 energy(sigma->0) = -846.63707467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1858236E-03 (-0.4067650E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6641312 magnetization
Broyden mixing:
rms(total) = 0.13255E-02 rms(broyden)= 0.13125E-02
rms(prec ) = 0.16662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
7.2632 3.1279 2.4453 2.4453 1.3041 1.3041 1.0647 1.0647 1.0571 1.0571
0.7887 0.7887 0.8027 0.8027 0.6911 0.2402 0.5080 0.5080 0.3810 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78166.90282649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81637935
PAW double counting = 82520.15330751 -82123.56505700
entropy T*S EENTRO = 0.14939084
eigenvalues EBANDS = -5191.52199089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58739734 eV
energy without entropy = -846.73678819 energy(sigma->0) = -846.63719429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6338138E-04 (-0.1362468E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6641380 magnetization
Broyden mixing:
rms(total) = 0.58706E-03 rms(broyden)= 0.58495E-03
rms(prec ) = 0.74585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
7.2259 3.1147 2.5181 2.0416 2.0416 1.1958 1.1958 1.0829 1.0829 0.9242
0.9242 0.7982 0.7982 0.7816 0.7816 0.2402 0.3810 0.5068 0.5068 0.5716
0.5716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78166.96236919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81628081
PAW double counting = 82519.31040645 -82122.72204834
entropy T*S EENTRO = 0.14943485
eigenvalues EBANDS = -5191.46256463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58746073 eV
energy without entropy = -846.73689558 energy(sigma->0) = -846.63727234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3003657E-04 (-0.3067361E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6641171 magnetization
Broyden mixing:
rms(total) = 0.48651E-03 rms(broyden)= 0.48619E-03
rms(prec ) = 0.65307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
7.5441 3.5149 2.5844 2.3182 2.3182 1.2843 1.2843 0.9605 0.9605 1.0701
1.0701 0.8047 0.8047 0.8259 0.8259 0.8541 0.2402 0.3810 0.5075 0.5075
0.5798 0.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78166.97250426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81656492
PAW double counting = 82519.35069439 -82122.76228918
entropy T*S EENTRO = 0.14943421
eigenvalues EBANDS = -5191.45279017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58749076 eV
energy without entropy = -846.73692497 energy(sigma->0) = -846.63730217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.3895033E-04 (-0.2287726E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6641207 magnetization
Broyden mixing:
rms(total) = 0.18364E-03 rms(broyden)= 0.18002E-03
rms(prec ) = 0.22879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
7.9349 3.8553 2.6337 2.5632 2.0053 1.1561 1.1561 1.2057 1.2057 0.9577
0.9577 0.8133 0.8133 0.9977 0.8732 0.8732 0.8263 0.2402 0.6437 0.3810
0.5077 0.5077 0.5322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78166.99490425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81665742
PAW double counting = 82518.76740663 -82122.17884388
entropy T*S EENTRO = 0.14940664
eigenvalues EBANDS = -5191.43065159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58752971 eV
energy without entropy = -846.73693635 energy(sigma->0) = -846.63733193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1112421E-04 (-0.1500280E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6641069 magnetization
Broyden mixing:
rms(total) = 0.23717E-03 rms(broyden)= 0.23507E-03
rms(prec ) = 0.30131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
7.9320 4.0913 2.5207 2.4859 2.2600 1.2793 1.2793 1.2999 0.9757 0.9757
1.0594 1.0594 0.9683 0.9683 0.8041 0.8041 0.7716 0.7716 0.2402 0.3810
0.5077 0.5077 0.5743 0.5743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78167.00238019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81680300
PAW double counting = 82518.34505282 -82121.75643340
entropy T*S EENTRO = 0.14937765
eigenvalues EBANDS = -5191.42336004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58754084 eV
energy without entropy = -846.73691849 energy(sigma->0) = -846.63733339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3816000E-05 (-0.8460581E-07)
number of electron 560.0000384 magnetization
augmentation part 41.6641069 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.56622833
-Hartree energ DENC = -78166.99069126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81670789
PAW double counting = 82518.45511343 -82121.86647950
entropy T*S EENTRO = 0.14934421
eigenvalues EBANDS = -5191.43493875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58754465 eV
energy without entropy = -846.73688886 energy(sigma->0) = -846.63732606
--------------------------------------------------------------------------------------------------------
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 -90.0959 2 -90.1119 3 -90.1479 4 -89.9231 5 -89.9665
6 -90.1077 7 -90.2713 8 -90.0471 9 -90.0664 10 -89.6420
11 -89.9225 12 -90.2241 13 -90.1053 14 -90.0174 15 -90.2178
16 -90.0731 17 -90.9489 18 -89.9269 19 -90.1836 20 -90.0770
21 -90.2461 22 -90.0123 23 -90.0000 24 -90.5309 25 -89.9277
26 -90.3327 27 -90.0881 28 -91.0757 29 -90.6474 30 -90.3861
31 -90.1413 32 -75.4773 33 -76.0891 34 -75.9873 35 -76.0244
36 -76.4713 37 -75.9463 38 -75.9818 39 -75.6601 40 -75.9893
41 -76.1256 42 -76.0104 43 -75.7430 44 -75.9731 45 -76.2556
46 -75.9484 47 -76.4811 48 -75.4598 49 -75.9338 50 -75.9417
51 -75.8645 52 -76.4577 53 -76.0634 54 -75.9989 55 -76.1173
56 -75.9967 57 -76.0827 58 -76.0065 59 -76.1666 60 -75.9416
61 -75.9127 62 -76.3511 63 -75.4660 64 -76.2564 65 -75.9500
66 -76.7056 67 -76.5044 68 -76.2002 69 -75.9514 70 -76.3764
71 -76.0099 72 -76.1904 73 -76.0032 74 -76.3335 75 -76.0135
76 -76.4914 77 -76.0631 78 -76.1922 79 -75.4640 80 -75.8762
81 -75.9312 82 -76.3883 83 -76.5089 84 -75.9881 85 -75.9802
86 -76.7115 87 -76.0197 88 -76.3234 89 -76.0157 90 -76.2363
91 -75.9499 92 -76.0243 93 -75.9618 94 -75.7393 95 -76.2690
96 -76.1885 97 -76.1363 98 -76.1410 99 -75.7545 100 -75.8380
101 -75.8811 102 -38.9569 103 -40.7019 104 -38.9700 105 -40.6804
106 -38.9391 107 -40.7293 108 -38.9574 109 -40.7350 110 -40.1874
111 -40.2376 112 -40.3957 113 -40.0018 114 -39.7789 115 -40.1482
116 -40.1342 117 -40.0945
E-fermi : -2.3077 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1956 2.00000
2 -21.6832 2.00000
3 -21.6208 2.00000
4 -21.5257 2.00000
5 -21.4999 2.00000
6 -21.3772 2.00000
7 -21.3742 2.00000
8 -21.3484 2.00000
9 -21.3175 2.00000
10 -21.2808 2.00000
11 -21.2698 2.00000
12 -21.2524 2.00000
13 -21.1742 2.00000
14 -21.1109 2.00000
15 -21.0089 2.00000
16 -20.9667 2.00000
17 -20.9209 2.00000
18 -20.9046 2.00000
19 -20.8143 2.00000
20 -20.7829 2.00000
21 -20.7718 2.00000
22 -20.7656 2.00000
23 -20.7509 2.00000
24 -20.6886 2.00000
25 -20.5775 2.00000
26 -20.5166 2.00000
27 -20.4429 2.00000
28 -20.4035 2.00000
29 -20.3406 2.00000
30 -20.3226 2.00000
31 -20.3110 2.00000
32 -20.2777 2.00000
33 -20.2358 2.00000
34 -20.1820 2.00000
35 -20.1270 2.00000
36 -20.1187 2.00000
37 -20.1019 2.00000
38 -20.0695 2.00000
39 -20.0552 2.00000
40 -20.0225 2.00000
41 -20.0062 2.00000
42 -19.9368 2.00000
43 -19.9258 2.00000
44 -19.9121 2.00000
45 -19.8776 2.00000
46 -19.8456 2.00000
47 -19.8287 2.00000
48 -19.8134 2.00000
49 -19.7983 2.00000
50 -19.7418 2.00000
51 -19.7322 2.00000
52 -19.7228 2.00000
53 -19.7045 2.00000
54 -19.6876 2.00000
55 -19.6694 2.00000
56 -19.6674 2.00000
57 -19.6658 2.00000
58 -19.6544 2.00000
59 -19.6387 2.00000
60 -19.6382 2.00000
61 -19.6292 2.00000
62 -19.6207 2.00000
63 -19.6169 2.00000
64 -19.5989 2.00000
65 -19.5842 2.00000
66 -19.5719 2.00000
67 -19.5633 2.00000
68 -19.5512 2.00000
69 -19.5481 2.00000
70 -19.4232 2.00000
71 -11.5301 2.00000
72 -11.0979 2.00000
73 -11.0117 2.00000
74 -10.7644 2.00000
75 -10.7523 2.00000
76 -10.7161 2.00000
77 -10.6958 2.00000
78 -10.6567 2.00000
79 -10.6238 2.00000
80 -10.4841 2.00000
81 -10.3290 2.00000
82 -9.9684 2.00000
83 -9.9532 2.00000
84 -9.8855 2.00000
85 -9.7765 2.00000
86 -9.7655 2.00000
87 -9.7443 2.00000
88 -9.6852 2.00000
89 -9.6706 2.00000
90 -9.5814 2.00000
91 -9.5593 2.00000
92 -9.2285 2.00000
93 -9.0025 2.00000
94 -8.9012 2.00000
95 -8.8664 2.00000
96 -8.7979 2.00000
97 -8.7412 2.00000
98 -8.7220 2.00000
99 -8.6186 2.00000
100 -8.5689 2.00000
101 -8.5343 2.00000
102 -8.4983 2.00000
103 -8.4080 2.00000
104 -8.3412 2.00000
105 -8.2947 2.00000
106 -8.2290 2.00000
107 -8.1271 2.00000
108 -8.1189 2.00000
109 -8.0298 2.00000
110 -8.0196 2.00000
111 -8.0111 2.00000
112 -7.9891 2.00000
113 -7.9006 2.00000
114 -7.8814 2.00000
115 -7.8728 2.00000
116 -7.8309 2.00000
117 -7.8172 2.00000
118 -7.8011 2.00000
119 -7.7469 2.00000
120 -7.7180 2.00000
121 -7.6938 2.00000
122 -7.6466 2.00000
123 -7.6438 2.00000
124 -7.6043 2.00000
125 -7.5539 2.00000
126 -7.5308 2.00000
127 -7.5108 2.00000
128 -7.4772 2.00000
129 -7.4640 2.00000
130 -7.4200 2.00000
131 -7.4012 2.00000
132 -7.3954 2.00000
133 -7.3398 2.00000
134 -7.3318 2.00000
135 -7.3302 2.00000
136 -7.2411 2.00000
137 -7.1896 2.00000
138 -7.1710 2.00000
139 -6.9590 2.00000
140 -6.8751 2.00000
141 -6.7179 2.00000
142 -6.3481 2.00000
143 -6.0636 2.00000
144 -5.8148 2.00000
145 -5.7408 2.00000
146 -5.6646 2.00000
147 -5.6627 2.00000
148 -5.5869 2.00000
149 -5.4977 2.00000
150 -5.4666 2.00000
151 -5.4220 2.00000
152 -5.4049 2.00000
153 -5.3833 2.00000
154 -5.3488 2.00000
155 -5.3327 2.00000
156 -5.2875 2.00000
157 -5.2713 2.00000
158 -5.2685 2.00000
159 -5.2424 2.00000
160 -5.2146 2.00000
161 -5.1893 2.00000
162 -5.1522 2.00000
163 -5.1372 2.00000
164 -5.1240 2.00000
165 -5.1066 2.00000
166 -5.0859 2.00000
167 -5.0298 2.00000
168 -4.9938 2.00000
169 -4.9584 2.00000
170 -4.9320 2.00000
171 -4.9048 2.00000
172 -4.8858 2.00000
173 -4.8719 2.00000
174 -4.8330 2.00000
175 -4.8240 2.00000
176 -4.8086 2.00000
177 -4.7831 2.00000
178 -4.7552 2.00000
179 -4.7083 2.00000
180 -4.7006 2.00000
181 -4.6678 2.00000
182 -4.6426 2.00000
183 -4.6358 2.00000
184 -4.6173 2.00000
185 -4.5810 2.00000
186 -4.5615 2.00000
187 -4.5432 2.00000
188 -4.5354 2.00000
189 -4.5347 2.00000
190 -4.5134 2.00000
191 -4.4903 2.00000
192 -4.4441 2.00000
193 -4.4303 2.00000
194 -4.4115 2.00000
195 -4.4023 2.00000
196 -4.3940 2.00000
197 -4.3481 2.00000
198 -4.3372 2.00000
199 -4.3269 2.00000
200 -4.2766 2.00000
201 -4.2474 2.00000
202 -4.2065 2.00000
203 -4.1808 2.00000
204 -4.1578 2.00000
205 -4.1431 2.00000
206 -4.1256 2.00000
207 -4.1106 2.00000
208 -4.0807 2.00000
209 -4.0627 2.00000
210 -4.0430 2.00000
211 -4.0354 2.00000
212 -4.0195 2.00000
213 -3.9766 2.00000
214 -3.9037 2.00000
215 -3.8843 2.00000
216 -3.8649 2.00000
217 -3.8377 2.00000
218 -3.8076 2.00000
219 -3.7814 2.00000
220 -3.7703 2.00000
221 -3.7597 2.00000
222 -3.7315 2.00000
223 -3.7081 2.00000
224 -3.6858 2.00000
225 -3.6577 2.00000
226 -3.6244 2.00000
227 -3.6122 2.00000
228 -3.5934 2.00000
229 -3.5914 2.00000
230 -3.5710 2.00000
231 -3.5594 2.00000
232 -3.5511 2.00000
233 -3.5386 2.00000
234 -3.4814 2.00000
235 -3.4750 2.00000
236 -3.4223 2.00000
237 -3.4127 2.00000
238 -3.4008 2.00000
239 -3.3765 2.00000
240 -3.3656 2.00000
241 -3.3591 2.00000
242 -3.3151 2.00000
243 -3.2958 2.00000
244 -3.2741 2.00000
245 -3.2460 2.00000
246 -3.2110 2.00000
247 -3.1903 2.00000
248 -3.1672 2.00000
249 -3.1556 2.00000
250 -3.1497 2.00000
251 -3.1225 2.00000
252 -3.0960 2.00000
253 -3.0785 2.00000
254 -3.0500 2.00000
255 -3.0147 2.00001
256 -3.0022 2.00001
257 -2.9958 2.00001
258 -2.9630 2.00004
259 -2.9596 2.00004
260 -2.9417 2.00007
261 -2.9294 2.00010
262 -2.9016 2.00022
263 -2.8828 2.00037
264 -2.8568 2.00072
265 -2.8504 2.00085
266 -2.8040 2.00251
267 -2.7549 2.00693
268 -2.7389 2.00935
269 -2.6937 2.01989
270 -2.6672 2.02904
271 -2.6588 2.03237
272 -2.6070 2.05558
273 -2.5539 2.07090
274 -2.5470 2.07066
275 -2.5043 2.04654
276 -2.4884 2.02399
277 -2.4587 1.95522
278 -2.4339 1.86703
279 -2.4086 1.74508
280 -2.3977 1.68272
281 2.7001 -0.00000
282 3.1093 0.00000
283 3.6541 0.00000
284 4.0531 0.00000
285 4.3651 0.00000
286 4.3837 0.00000
287 4.4659 0.00000
288 4.5804 0.00000
289 4.6672 0.00000
290 4.8637 0.00000
291 4.9954 0.00000
292 5.0776 0.00000
293 5.1041 0.00000
294 5.2594 0.00000
295 5.2969 0.00000
296 5.3487 0.00000
297 5.3957 0.00000
298 5.4520 0.00000
299 5.5122 0.00000
300 5.5597 0.00000
301 5.5779 0.00000
302 5.7399 0.00000
303 5.7881 0.00000
304 5.8261 0.00000
305 5.8891 0.00000
306 5.9584 0.00000
307 6.0274 0.00000
308 6.1288 0.00000
309 6.1506 0.00000
310 6.2358 0.00000
311 6.2428 0.00000
312 6.2775 0.00000
313 6.3302 0.00000
314 6.3790 0.00000
315 6.4266 0.00000
316 6.4382 0.00000
317 6.4736 0.00000
318 6.5001 0.00000
319 6.5490 0.00000
320 6.5695 0.00000
321 6.6138 0.00000
322 6.6247 0.00000
323 6.6401 0.00000
324 6.7072 0.00000
325 6.7295 0.00000
326 6.7829 0.00000
327 6.7941 0.00000
328 6.8204 0.00000
329 6.8574 0.00000
330 6.8940 0.00000
331 6.9213 0.00000
332 6.9457 0.00000
333 6.9572 0.00000
334 7.0056 0.00000
335 7.0215 0.00000
336 7.0724 0.00000
337 7.1031 0.00000
338 7.1208 0.00000
339 7.1305 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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 57550.87045 57695.51693-69090.01029 27.32941 285.06713 -218.83075
Hartree 67683.37371 67421.53091-56937.91233 35.54335 280.61487 -103.81838
E(xc) -2611.26638 -2609.17962 -2610.94277 0.88899 -0.07713 -0.50135
Local ************************118135.19680 -37.99466 -567.53821 282.53484
n-local -802.04427 -794.07572 -778.26326 -8.77423 -1.41409 -2.14535
augment 337.17130 330.64893 328.81887 -0.47798 0.29066 2.71042
Kinetic 10563.69178 10459.05258 10427.77896 -9.75360 3.32506 40.97846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3442440 -24.7067068 -41.7368309 6.7612930 0.2682828 0.9278773
in kB -11.0515634 -17.7947989 -30.0606034 4.8697647 0.1932284 0.6682959
external PRESSURE = -19.6356553 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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0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.468E-03 -.265E-03 0.379E-03
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0.219E+02 0.222E+03 -.892E+03 -.282E+02 -.246E+03 0.907E+03 0.628E+01 0.239E+02 -.148E+02 0.968E-04 0.717E-04 -.190E-04
-.145E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.293E-04 -.144E-04 -.419E-03
0.815E+02 0.120E+03 -.992E+03 -.941E+02 -.123E+03 0.102E+04 0.125E+02 0.295E+01 -.289E+02 0.125E-03 0.649E-04 0.224E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.327E-03 -.166E-03 0.124E-02
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0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.340E-03 0.173E-03 0.146E-04
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.379E-03 0.268E-03 -.219E-04
0.480E+02 0.638E+02 -.180E+03 -.620E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.496E-03 0.252E-03 -.418E-03
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.533E-03 0.179E-03 0.171E-03
0.276E+02 0.170E+02 -.389E+03 -.379E+02 -.104E+02 0.401E+03 0.102E+02 -.666E+01 -.122E+02 -.119E-03 0.235E-03 -.584E-03
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0.881E+02 -.114E+03 -.651E+03 -.108E+03 0.114E+03 0.632E+03 0.196E+02 -.531E+00 0.195E+02 0.613E-03 -.264E-03 -.193E-05
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.154E-03 0.159E-03 -.377E-03
0.234E+02 -.123E+03 -.860E+03 0.417E+01 0.101E+03 0.860E+03 -.277E+02 0.218E+02 -.343E+00 -.616E-04 -.115E-03 0.403E-03
0.859E+02 0.910E+02 -.919E+03 -.954E+02 -.946E+02 0.933E+03 0.949E+01 0.362E+01 -.141E+02 0.141E-03 -.656E-03 0.452E-03
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0.727E+02 -.145E+03 -.681E+03 -.845E+02 0.168E+03 0.654E+03 0.118E+02 -.221E+02 0.267E+02 -.429E-03 0.106E-03 0.447E-04
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0.151E+03 -.135E+03 -.846E+03 -.181E+03 0.156E+03 0.830E+03 0.304E+02 -.208E+02 0.170E+02 0.215E-03 -.510E-03 0.870E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.219E-04 -.322E-04 0.944E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.306E-04 0.795E-04 0.111E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.111E-03 -.202E-03 0.854E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.159E-04 -.101E-03 0.120E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.815E-04 -.481E-04 0.167E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.267E-04 0.973E-04 0.143E-03
-.274E+02 0.400E+02 -.282E+02 0.326E+02 -.433E+02 0.236E+02 -.526E+01 0.337E+01 0.464E+01 0.492E-04 -.494E-04 -.990E-04
0.452E+02 0.544E+02 -.940E+02 -.510E+02 -.590E+02 0.906E+02 0.575E+01 0.464E+01 0.343E+01 -.348E-04 0.778E-04 -.514E-05
0.497E+02 -.741E+02 -.146E+03 -.547E+02 0.806E+02 0.146E+03 0.508E+01 -.651E+01 0.477E+00 0.303E-04 0.364E-04 0.147E-04
-.258E+02 0.744E+02 -.160E+03 0.281E+02 -.822E+02 0.160E+03 -.220E+01 0.780E+01 -.313E+00 -.354E-04 -.351E-04 0.917E-04
0.232E+02 -.615E+01 -.193E+03 -.275E+02 0.373E+01 0.200E+03 0.431E+01 0.243E+01 -.636E+01 -.162E-03 -.861E-04 0.191E-03
-.755E+02 -.540E+02 -.162E+03 0.816E+02 0.595E+02 0.164E+03 -.606E+01 -.551E+01 -.127E+01 0.107E-03 -.219E-04 0.971E-04
-.659E+01 -.385E+01 -.195E+03 0.864E+01 0.301E+01 0.202E+03 -.210E+01 0.852E+00 -.777E+01 0.950E-05 -.840E-04 0.129E-03
0.357E+02 -.773E+02 -.203E+03 -.380E+02 0.828E+02 0.210E+03 0.221E+01 -.534E+01 -.640E+01 -.707E-04 0.172E-03 0.278E-03
-----------------------------------------------------------------------------------------------
-.923E+02 -.848E+02 0.471E+02 0.156E-12 -.156E-12 0.341E-12 0.922E+02 0.848E+02 -.470E+02 0.728E-03 -.354E-02 -.873E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.035856 0.028021 0.025182
3.58065 1.22216 7.20237 -0.057649 -0.052957 0.027842
2.95998 0.87676 14.27945 0.040045 -0.009271 0.026113
0.91763 3.88766 3.51309 -0.024892 -0.008087 0.092678
0.84938 3.73618 10.84339 -0.212207 0.289543 -0.640606
3.36384 3.62790 5.36278 0.018458 0.007680 0.075425
3.31834 3.42119 12.58607 0.014007 -0.004664 -0.013319
1.19462 6.16473 8.95528 -0.037938 -0.146682 0.108229
3.63807 6.09720 7.19090 0.025147 0.018699 0.109977
3.07795 5.83435 14.37580 0.141329 0.002273 0.294824
1.04515 8.74535 3.44062 0.021532 -0.007049 0.099604
0.79931 8.55019 10.86674 0.194706 -0.045372 -0.067520
3.44327 8.50887 5.35962 -0.006592 -0.042159 0.106914
3.30211 8.20478 12.61839 0.039485 0.054260 -0.067658
6.02722 1.70194 9.06670 0.054863 -0.090974 -0.218579
8.41137 0.97806 7.22696 0.066734 0.003390 0.011278
7.90674 1.19946 14.45690 -0.013442 0.005467 0.042487
5.75312 3.60997 3.48643 0.012359 0.015565 0.092384
5.78579 4.15253 10.80634 -0.185385 0.876870 -0.304607
8.19149 3.40094 5.38287 0.024265 0.005897 0.093513
8.10303 3.44873 12.56158 0.001746 0.060427 0.038333
6.09912 6.62892 9.02959 -0.063902 -0.057447 0.125578
8.47371 5.90592 7.15372 -0.007736 0.034202 0.087552
7.93855 6.41451 15.31167 -0.027529 0.072972 0.011285
5.82431 8.48726 3.46446 -0.002602 0.013926 0.092705
5.68854 9.02657 10.85883 0.352967 -0.655654 0.547233
8.28989 8.29991 5.31138 0.006549 -0.008328 0.134660
8.12762 8.34580 12.77770 0.013562 0.039164 -0.004808
9.39384 3.79470 15.24189 -0.002195 -0.002296 -0.048142
5.29292 2.13508 15.31033 0.016014 -0.054191 -0.056703
6.09775 4.71144 16.91444 -0.235888 0.222126 0.226204
0.63546 0.18203 2.42785 -0.013548 -0.007461 -0.033157
0.73207 0.31376 10.27931 -0.122736 0.017492 -0.099835
2.87554 2.37976 6.29488 -0.006523 0.043518 -0.024004
2.98662 1.84411 12.95590 -0.003755 0.015455 -0.024849
1.44258 2.65182 2.52740 0.006803 0.005407 -0.043518
1.45982 2.72874 9.72879 -0.024829 -0.078546 -0.035878
4.01271 4.80434 6.28263 0.007118 -0.111255 -0.061515
3.44019 4.31425 13.94676 -0.010137 0.030695 0.035043
4.47080 3.04400 4.31939 0.059472 -0.023255 -0.054717
4.30768 3.68722 11.26732 -0.517353 -0.664768 1.357687
2.10813 4.27747 4.56105 -0.072054 0.018660 -0.058800
1.86407 3.95775 12.05566 0.010169 -0.004061 0.011683
2.54297 0.71836 8.35384 0.041818 -0.000552 -0.027265
1.46582 0.73471 14.92032 0.006961 0.003716 0.007144
0.07447 1.44374 7.88135 -0.020081 0.027634 -0.042511
8.72902 2.26322 15.41353 -0.014647 0.022178 -0.000341
0.43282 5.10407 2.57692 0.003080 -0.001560 -0.021166
0.62879 5.16990 10.11027 -0.215880 0.100193 -0.314398
2.94232 7.26556 6.29074 -0.023685 0.084552 -0.070256
3.62713 6.70832 13.10900 -0.016133 -0.026101 -0.023012
1.55355 7.46494 2.50534 0.000515 -0.013517 -0.035312
1.34154 7.61766 9.66182 -0.027604 0.086657 0.063200
4.04763 9.70253 6.29233 0.017244 -0.064128 -0.046567
3.62596 9.19999 13.86503 -0.012896 0.001768 0.031519
4.58206 7.92083 4.35471 0.065843 0.006979 -0.046979
4.22387 8.51366 11.33720 0.408257 0.290221 -0.522236
2.21342 9.14452 4.50882 -0.071631 0.020270 -0.059386
1.75569 8.46481 12.18122 -0.019285 0.030161 0.002178
2.63791 5.65983 8.40368 0.021330 0.019973 -0.054319
0.21787 6.29261 7.66720 0.004734 0.044561 -0.052845
9.08615 5.31856 15.86914 0.051159 -0.020011 0.010188
5.37499 9.65934 2.45523 0.032129 -0.020057 -0.030333
5.54627 0.81586 10.35004 0.084970 -0.044133 0.238064
7.90330 1.93310 6.01566 -0.023435 0.065956 -0.033487
7.60606 1.95713 13.02862 -0.013542 -0.009032 0.003165
6.27660 2.34148 2.54339 -0.003266 -0.009232 -0.036750
6.35765 3.19769 9.61702 0.057866 -0.047242 0.194620
8.50401 4.36893 6.64983 -0.003183 -0.110093 -0.089546
8.91040 4.19626 13.73506 -0.018571 -0.005518 0.012690
9.43985 3.24281 4.36181 0.097015 -0.017937 -0.078096
9.16057 3.21527 11.41894 1.137209 -0.296676 -1.777253
6.91752 3.98328 4.56456 -0.073514 0.020859 -0.055897
6.81763 4.26329 12.05956 0.003972 -0.006722 -0.003349
7.33201 0.98390 8.43668 -0.099393 0.031311 0.060946
6.49939 0.97304 15.28436 0.030025 -0.026368 -0.021243
4.89063 1.84584 7.92346 0.036418 0.016414 0.048536
3.83919 1.44791 15.54329 -0.076208 -0.012792 -0.021965
5.33828 4.79881 2.48351 0.016242 0.009633 -0.050024
5.66636 5.67604 10.26968 -0.180754 0.021773 -0.316364
7.98832 6.81285 5.89714 -0.019151 0.074354 -0.068990
8.01062 7.01113 13.75856 0.016633 0.008628 -0.036768
6.31671 7.20436 2.52549 0.007995 -0.000314 -0.031624
6.25662 8.12866 9.63391 -0.010722 0.113135 -0.056425
8.60621 9.23844 6.60336 0.005603 -0.078595 -0.065482
8.60609 9.53986 13.91521 0.016454 -0.021329 -0.017013
9.53717 8.16664 4.29089 0.095422 -0.003776 -0.076088
9.06503 8.10797 11.39279 -0.928797 0.200411 1.960519
7.01990 8.89665 4.49628 -0.083083 0.053130 -0.079262
6.69442 8.85671 12.17191 -0.012959 0.000962 -0.013346
7.50172 6.09504 8.43550 0.004439 -0.018098 -0.031442
6.55022 5.58788 15.58576 0.004108 -0.024394 0.017832
5.00684 6.67406 7.83667 -0.034130 0.013999 -0.085281
3.89241 6.02931 15.77850 -0.058399 -0.202201 -0.488925
5.47270 3.28725 16.41675 0.028194 0.025819 0.046130
5.29651 2.71155 13.76489 -0.002642 0.004180 -0.002578
8.12148 7.63963 16.38997 0.002574 0.004332 0.004475
1.17782 3.56718 15.73581 0.014263 0.018035 0.007112
1.53170 6.33877 14.55620 -0.023279 0.000899 -0.015327
7.39358 4.23661 17.82495 0.128159 -0.015615 0.037581
5.10190 5.55678 17.94593 0.312680 -0.233022 0.102634
0.94317 1.12583 2.52410 -0.000759 -0.004927 0.005931
1.88421 2.93589 1.71068 0.006990 -0.012312 0.019921
0.87289 5.99837 2.57787 -0.000352 -0.007815 0.011353
1.98471 7.71363 1.67129 0.001244 -0.009794 0.034654
5.71013 0.85173 2.54231 0.001211 -0.014183 -0.011830
6.65283 2.60701 1.68821 0.001980 -0.006624 0.025533
5.71277 5.72099 2.54868 0.005530 -0.006503 0.008752
6.70632 7.45709 1.67235 0.007898 -0.012090 0.031193
5.97390 2.27135 13.20269 -0.017335 0.026218 0.017940
0.78996 0.17769 14.48616 -0.026752 -0.008365 -0.006976
7.51197 8.39298 16.30673 0.029471 -0.002513 0.018429
1.42245 2.61801 15.75970 0.007698 0.003298 0.000441
1.02867 6.02692 15.33574 -0.010635 0.012422 -0.030124
8.08646 4.90421 17.96306 0.025124 -0.039733 -0.003006
5.37898 5.43637 18.87579 -0.048792 0.011889 -0.265954
3.62065 6.63780 16.47235 -0.091547 0.170122 0.178458
-----------------------------------------------------------------------------------
total drift: -0.013385 -0.018867 0.033795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5875446532 eV
energy without entropy= -846.7368888614 energy(sigma->0) = -846.63732606
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.985 0.502 2.116
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.989 0.504 2.124
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.949 0.467 2.038
30 0.626 0.975 0.495 2.096
31 0.621 0.948 0.467 2.035
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.976 0.006 4.217
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 1.237 2.996 0.006 4.240
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 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 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 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
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 2.997 0.007 4.246
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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.976 0.010 4.226
95 1.229 3.003 0.005 4.236
96 1.247 2.977 0.011 4.234
97 1.243 2.954 0.011 4.208
98 1.247 2.956 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.954 0.011 4.209
101 1.248 2.938 0.011 4.197
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.153 0.006 0.000 0.159
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.15 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1061.441
User time (sec): 856.514
System time (sec): 204.927
Elapsed time (sec): 1062.178
Maximum memory used (kb): 948792.
Average memory used (kb): N/A
Minor page faults: 349844
Major page faults: 0
Voluntary context switches: 25269