./iterations/neb0_image09_iter55_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 14:37:59
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- 57 1.61 51 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 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.625 0.484 0.722- 95 1.63 92 1.65 100 1.66 101 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 0.307 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 0.373 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 0.868 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 0.437 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 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 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 0.719 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 0.97 10 1.63
95 0.561 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 1.66
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 0.268 0.673- 98 0.98
114 0.106 0.618 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 0.682 0.703- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303842700 0.089977420 0.609549700
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340659740 0.351239640 0.537214150
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316218130 0.598789960 0.613786730
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338987740 0.841897130 0.538603540
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811477650 0.123044780 0.617058330
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831554730 0.353950860 0.536189490
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814563310 0.658200390 0.653546090
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834091230 0.856458340 0.545418240
0.964039910 0.389345760 0.650546410
0.543247320 0.219077800 0.653487580
0.625431860 0.483629950 0.722002100
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306624840 0.189324010 0.553055870
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353183680 0.442783560 0.595360530
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191312180 0.406162450 0.514612560
0.260968990 0.073721060 0.356579720
0.150479120 0.075441670 0.636870200
0.007642540 0.148162020 0.336411780
0.895738220 0.232112540 0.657908000
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372600070 0.688484360 0.559711090
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372130160 0.944122210 0.591817400
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180215930 0.868452740 0.519935940
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932203550 0.545578090 0.677396710
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780633440 0.200752460 0.556085600
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914428410 0.430544510 0.586270680
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699653430 0.437475620 0.514761230
0.752439570 0.100971920 0.360115750
0.667052380 0.099910230 0.652389280
0.501895550 0.189427200 0.338209490
0.394163940 0.148366630 0.663475050
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822197740 0.719426870 0.587228660
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883386490 0.978963160 0.593923140
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686969190 0.908894490 0.519534290
0.769855280 0.625497020 0.360065400
0.672056050 0.573404600 0.665285440
0.513820880 0.684917630 0.334504850
0.399372860 0.618503700 0.673432370
0.561263450 0.337486980 0.700663360
0.543680340 0.278193310 0.587524030
0.833251590 0.783817420 0.699573470
0.120825950 0.365954490 0.671697790
0.157388920 0.650530050 0.621410770
0.758686950 0.434649950 0.760856100
0.523811040 0.570300920 0.765812650
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
0.613172380 0.232995800 0.563522790
0.081156010 0.018248240 0.618336420
0.770765970 0.861159610 0.695955090
0.145970930 0.268490730 0.672692110
0.105665480 0.618436030 0.654630140
0.829704950 0.503369360 0.766731390
0.551900000 0.557895810 0.805652440
0.371551290 0.681582530 0.703199630
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
0.30384270 0.08997742 0.60954970
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34065974 0.35123964 0.53721415
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31621813 0.59878996 0.61378673
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33898774 0.84189713 0.53860354
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81147765 0.12304478 0.61705833
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83155473 0.35395086 0.53618949
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81456331 0.65820039 0.65354609
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83409123 0.85645834 0.54541824
0.96403991 0.38934576 0.65054641
0.54324732 0.21907780 0.65348758
0.62543186 0.48362995 0.72200210
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30662484 0.18932401 0.55305587
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35318368 0.44278356 0.59536053
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19131218 0.40616245 0.51461256
0.26096899 0.07372106 0.35657972
0.15047912 0.07544167 0.63687020
0.00764254 0.14816202 0.33641178
0.89573822 0.23211254 0.65790800
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37260007 0.68848436 0.55971109
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37213016 0.94412221 0.59181740
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18021593 0.86845274 0.51993594
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93220355 0.54557809 0.67739671
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78063344 0.20075246 0.55608560
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91442841 0.43054451 0.58627068
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965343 0.43747562 0.51476123
0.75243957 0.10097192 0.36011575
0.66705238 0.09991023 0.65238928
0.50189555 0.18942720 0.33820949
0.39416394 0.14836663 0.66347505
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82219774 0.71942687 0.58722866
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88338649 0.97896316 0.59392314
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68696919 0.90889449 0.51953429
0.76985528 0.62549702 0.36006540
0.67205605 0.57340460 0.66528544
0.51382088 0.68491763 0.33450485
0.39937286 0.61850370 0.67343237
0.56126345 0.33748698 0.70066336
0.54368034 0.27819331 0.58752403
0.83325159 0.78381742 0.69957347
0.12082595 0.36595449 0.67169779
0.15738892 0.65053005 0.62141077
0.75868695 0.43464995 0.76085610
0.52381104 0.57030092 0.76581265
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
0.61317238 0.23299580 0.56352279
0.08115601 0.01824824 0.61833642
0.77076597 0.86115961 0.69595509
0.14597093 0.26849073 0.67269211
0.10566548 0.61843603 0.65463014
0.82970495 0.50336936 0.76673139
0.55190000 0.55789581 0.80565244
0.37155129 0.68158253 0.70319963
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96074050 0.87676877 14.28033532
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31949752 3.42259145 12.58568120
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08133065 5.83480098 14.37959910
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30320501 8.20371504 12.61823138
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90729789 1.19898771 14.45624510
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10293539 3.44901044 12.56167579
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93736555 6.41371522 15.31106866
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12765185 8.34560413 12.77788399
9.39391338 3.79390968 15.24079312
5.29357573 2.13476419 15.30969791
6.09440818 4.71264499 16.91483416
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98785056 1.84483374 12.95681594
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44153480 4.31462470 13.94791598
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86420710 3.95777688 12.05617838
2.54296535 0.71836160 8.35383557
1.46631670 0.73512777 14.92039125
0.07447136 1.44373813 7.88134753
8.72835985 2.26177887 15.41325809
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63073431 6.70881192 13.11273231
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62615536 9.19982893 13.86490867
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75608169 8.46248140 12.18089282
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08368970 5.31628749 15.86983335
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60674204 1.95619621 13.02779549
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91048304 4.19536348 13.73496188
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81764691 4.26290243 12.05966137
7.33201195 0.98390270 8.43667655
6.49997185 0.97355725 15.28396729
4.89063085 1.84583925 7.92346370
3.84085956 1.44573192 15.54368116
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01175788 7.01032564 13.75740513
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60800064 9.53933030 13.91424127
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69404762 8.85655876 12.17148310
7.50171620 6.09504312 8.43549697
6.54872921 5.58743791 15.58609440
5.00683508 6.67405656 7.83667258
3.89161695 6.02689797 15.77695807
5.46913066 3.28858113 16.41491699
5.29779521 2.71080463 13.76432497
8.11947013 7.63776776 16.38938339
1.17736672 3.56597766 15.73632088
1.53364800 6.33897298 14.55821267
7.39288842 4.23536820 17.82509324
5.10418239 5.55719466 17.94121370
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
5.97494789 2.27038563 13.20203160
0.79081013 0.17781669 14.48618778
7.51059026 8.39141481 16.30461314
1.42238745 2.61625959 15.75961549
1.02963825 6.02623858 15.33646544
8.08491054 4.90499212 17.96273765
5.37789021 5.43631530 18.87456756
3.62051467 6.64155828 16.47433591
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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 1349
Maximum index for augmentation-charges 1354 (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) : 0.4236493E+04 (-0.2386299E+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 = 46160.84909665
-Hartree energ DENC = -76266.70637279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91432891
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01320267
eigenvalues EBANDS = -1930.63684752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.49332431 eV
energy without entropy = 4236.48012164 energy(sigma->0) = 4236.48892342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664240E+04 (-0.4564163E+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 = 46160.84909665
-Hartree energ DENC = -76266.70637279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91432891
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01066886
eigenvalues EBANDS = -6594.87431219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.74667416 eV
energy without entropy = -427.75734303 energy(sigma->0) = -427.75023045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151750E+03 (-0.5130003E+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 = 46160.84909665
-Hartree energ DENC = -76266.70637279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91432891
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18812986
eigenvalues EBANDS = -7110.22673670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92163768 eV
energy without entropy = -943.10976754 energy(sigma->0) = -942.98434763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229910E+02 (-0.1225392E+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 = 46160.84909665
-Hartree energ DENC = -76266.70637279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91432891
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19279719
eigenvalues EBANDS = -7122.53050491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22073855 eV
energy without entropy = -955.41353574 energy(sigma->0) = -955.28500428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4040669E+00 (-0.4035236E+00)
number of electron 560.0000456 magnetization
augmentation part 51.8768808 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -76266.70637279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91432891
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19255159
eigenvalues EBANDS = -7122.93432625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.62480550 eV
energy without entropy = -955.81735709 energy(sigma->0) = -955.68898936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079795E+03 (-0.4712717E+02)
number of electron 560.0000382 magnetization
augmentation part 42.2384002 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01
rms(prec ) = 0.37972E+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 = 46160.84909665
-Hartree energ DENC = -77592.01386476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75846940
PAW double counting = 45909.99963911 -45513.36336988
entropy T*S EENTRO = 0.06634911
eigenvalues EBANDS = -5749.65884144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64535082 eV
energy without entropy = -847.71169993 energy(sigma->0) = -847.66746719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5712844E+00 (-0.1470147E+01)
number of electron 560.0000379 magnetization
augmentation part 41.5541305 magnetization
Broyden mixing:
rms(total) = 0.14776E+01 rms(broyden)= 0.14773E+01
rms(prec ) = 0.15079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
1.2844 1.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -77810.74037591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90586633
PAW double counting = 65540.00263539 -65143.04514298
entropy T*S EENTRO = 0.10889962
eigenvalues EBANDS = -5541.87221654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07406644 eV
energy without entropy = -847.18296606 energy(sigma->0) = -847.11036632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3403958E+00 (-0.1813576E+00)
number of electron 560.0000383 magnetization
augmentation part 41.7711157 magnetization
Broyden mixing:
rms(total) = 0.60637E+00 rms(broyden)= 0.60628E+00
rms(prec ) = 0.62505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
1.0718 1.0718 2.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -77925.68422119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94125501
PAW double counting = 75882.51615061 -75485.58180055
entropy T*S EENTRO = 0.05033561
eigenvalues EBANDS = -5430.54165779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73367066 eV
energy without entropy = -846.78400627 energy(sigma->0) = -846.75044920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.8712180E-01 (-0.6927068E-01)
number of electron 560.0000383 magnetization
augmentation part 41.7006217 magnetization
Broyden mixing:
rms(total) = 0.15397E+00 rms(broyden)= 0.15364E+00
rms(prec ) = 0.16973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
2.4581 1.1256 1.1256 0.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78044.74801158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16453903
PAW double counting = 82999.42978330 -82603.05435214
entropy T*S EENTRO = 0.06941294
eigenvalues EBANDS = -5316.07418804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64654886 eV
energy without entropy = -846.71596179 energy(sigma->0) = -846.66968650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.8027104E-02 (-0.1726578E-01)
number of electron 560.0000383 magnetization
augmentation part 41.6691268 magnetization
Broyden mixing:
rms(total) = 0.12893E+00 rms(broyden)= 0.12833E+00
rms(prec ) = 0.14526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.4989 1.2821 1.0637 0.8363 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78069.85902863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05095325
PAW double counting = 83239.28980415 -82842.92643453
entropy T*S EENTRO = 0.08308970
eigenvalues EBANDS = -5291.84317333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63852175 eV
energy without entropy = -846.72161145 energy(sigma->0) = -846.66621832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.3958065E-01 (-0.4668374E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6621361 magnetization
Broyden mixing:
rms(total) = 0.79579E-01 rms(broyden)= 0.79263E-01
rms(prec ) = 0.97991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.4925 1.6044 0.9944 0.9250 0.9250 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78083.31973213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28897762
PAW double counting = 83144.42301583 -82748.02158582
entropy T*S EENTRO = 0.12632045
eigenvalues EBANDS = -5278.66220470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59894110 eV
energy without entropy = -846.72526156 energy(sigma->0) = -846.64104792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) :-0.8202955E-03 (-0.1579025E-01)
number of electron 560.0000381 magnetization
augmentation part 41.6685596 magnetization
Broyden mixing:
rms(total) = 0.11985E+00 rms(broyden)= 0.11925E+00
rms(prec ) = 0.14340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
2.5480 1.2980 1.0872 1.0345 1.0345 0.3734 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78093.83487362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38994046
PAW double counting = 82884.71001619 -82488.25007819
entropy T*S EENTRO = 0.13299196
eigenvalues EBANDS = -5268.31402583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59976140 eV
energy without entropy = -846.73275336 energy(sigma->0) = -846.64409205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.1007254E-01 (-0.1523575E-01)
number of electron 560.0000382 magnetization
augmentation part 41.6684998 magnetization
Broyden mixing:
rms(total) = 0.70899E-01 rms(broyden)= 0.69856E-01
rms(prec ) = 0.91307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
2.5552 1.6396 1.0617 1.0617 1.0394 0.4794 0.4794 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78101.54976322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46346788
PAW double counting = 82952.66740608 -82556.20122692
entropy T*S EENTRO = 0.13460206
eigenvalues EBANDS = -5260.67044237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58968886 eV
energy without entropy = -846.72429092 energy(sigma->0) = -846.63455621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1108458E-01 (-0.4675388E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6666615 magnetization
Broyden mixing:
rms(total) = 0.34728E-01 rms(broyden)= 0.34410E-01
rms(prec ) = 0.44620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
2.5670 1.8105 1.1036 1.1036 1.0427 0.5644 0.5644 0.4827 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78110.21680095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55702259
PAW double counting = 82780.54838034 -82384.04644049
entropy T*S EENTRO = 0.13993353
eigenvalues EBANDS = -5252.12696694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57860428 eV
energy without entropy = -846.71853782 energy(sigma->0) = -846.62524879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1535805E-02 (-0.1660944E-02)
number of electron 560.0000381 magnetization
augmentation part 41.6647088 magnetization
Broyden mixing:
rms(total) = 0.27150E-01 rms(broyden)= 0.27013E-01
rms(prec ) = 0.36973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
2.5127 2.5127 1.0375 1.0375 0.9728 0.9728 0.5185 0.5185 0.4602 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78120.02112255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62603934
PAW double counting = 82665.58730001 -82269.05612927
entropy T*S EENTRO = 0.14255914
eigenvalues EBANDS = -5242.42198278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57706848 eV
energy without entropy = -846.71962762 energy(sigma->0) = -846.62458819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.7055839E-03 (-0.8150844E-03)
number of electron 560.0000381 magnetization
augmentation part 41.6635950 magnetization
Broyden mixing:
rms(total) = 0.43997E-01 rms(broyden)= 0.43861E-01
rms(prec ) = 0.58903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.5245 2.5245 1.2751 1.2751 1.0376 1.0376 0.7270 0.4967 0.4967 0.4923
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78132.87402178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70120141
PAW double counting = 82489.57559156 -82093.00436450
entropy T*S EENTRO = 0.14586290
eigenvalues EBANDS = -5229.68831129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57777406 eV
energy without entropy = -846.72363696 energy(sigma->0) = -846.62639503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1710342E-02 (-0.1306003E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6643141 magnetization
Broyden mixing:
rms(total) = 0.14727E-01 rms(broyden)= 0.14255E-01
rms(prec ) = 0.20549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
2.6670 2.4718 1.3644 1.3644 1.0452 1.0452 0.7797 0.7797 0.4804 0.4804
0.4216 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78141.93087185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73036893
PAW double counting = 82490.84075955 -82094.25770766
entropy T*S EENTRO = 0.14570246
eigenvalues EBANDS = -5220.67058279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57606372 eV
energy without entropy = -846.72176618 energy(sigma->0) = -846.62463121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1976894E-02 (-0.3279117E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6648314 magnetization
Broyden mixing:
rms(total) = 0.10252E-01 rms(broyden)= 0.10164E-01
rms(prec ) = 0.15076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
2.8993 2.5191 1.2668 1.2668 1.1396 1.1396 0.8184 0.8184 0.6831 0.4750
0.4750 0.4178 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78149.51610509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75825849
PAW double counting = 82494.16382295 -82097.57538263
entropy T*S EENTRO = 0.14791282
eigenvalues EBANDS = -5213.12281480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57804061 eV
energy without entropy = -846.72595344 energy(sigma->0) = -846.62734489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.2326894E-02 (-0.1795675E-03)
number of electron 560.0000381 magnetization
augmentation part 41.6641849 magnetization
Broyden mixing:
rms(total) = 0.86545E-02 rms(broyden)= 0.86062E-02
rms(prec ) = 0.12684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
3.3805 2.5690 1.4263 1.4263 1.3041 1.1550 0.8649 0.8649 0.7067 0.7067
0.4727 0.4727 0.4206 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78156.25336553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78705739
PAW double counting = 82486.52799955 -82089.93557546
entropy T*S EENTRO = 0.14909533
eigenvalues EBANDS = -5206.42184643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58036751 eV
energy without entropy = -846.72946284 energy(sigma->0) = -846.63006595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3349033E-02 (-0.1223594E-03)
number of electron 560.0000381 magnetization
augmentation part 41.6637449 magnetization
Broyden mixing:
rms(total) = 0.96577E-02 rms(broyden)= 0.96448E-02
rms(prec ) = 0.12777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
3.9250 2.5882 1.9888 1.1774 1.1774 1.0925 1.0321 1.0321 0.7076 0.7076
0.5878 0.4771 0.4771 0.4170 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78163.03784529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80557010
PAW double counting = 82497.43968790 -82100.84623040
entropy T*S EENTRO = 0.14934338
eigenvalues EBANDS = -5199.66050987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58371654 eV
energy without entropy = -846.73305991 energy(sigma->0) = -846.63349766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2001301E-02 (-0.3962886E-04)
number of electron 560.0000381 magnetization
augmentation part 41.6635464 magnetization
Broyden mixing:
rms(total) = 0.46599E-02 rms(broyden)= 0.46341E-02
rms(prec ) = 0.60518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
4.5645 2.6017 2.2060 1.1900 1.1900 1.2517 1.1167 1.1167 0.7628 0.7628
0.8183 0.5798 0.4757 0.4757 0.4171 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78166.96600810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81260463
PAW double counting = 82517.67900440 -82121.08759482
entropy T*S EENTRO = 0.14961106
eigenvalues EBANDS = -5195.73960264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58571784 eV
energy without entropy = -846.73532890 energy(sigma->0) = -846.63558819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1711910E-02 (-0.3693844E-04)
number of electron 560.0000381 magnetization
augmentation part 41.6635935 magnetization
Broyden mixing:
rms(total) = 0.31722E-02 rms(broyden)= 0.31409E-02
rms(prec ) = 0.38310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
5.3221 2.6509 2.4301 1.6773 1.0861 1.0861 1.0562 1.0562 0.9136 0.9136
0.7625 0.7625 0.4753 0.4753 0.5550 0.4180 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78169.52545132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81452531
PAW double counting = 82531.79934685 -82135.21068522
entropy T*S EENTRO = 0.14969315
eigenvalues EBANDS = -5193.18112616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58742975 eV
energy without entropy = -846.73712290 energy(sigma->0) = -846.63732747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.9535169E-03 (-0.1188411E-04)
number of electron 560.0000381 magnetization
augmentation part 41.6634009 magnetization
Broyden mixing:
rms(total) = 0.19931E-02 rms(broyden)= 0.19782E-02
rms(prec ) = 0.26152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
6.1145 2.6045 2.5940 1.6076 1.1659 1.1659 1.0808 1.0808 0.9977 0.8635
0.8635 0.7961 0.7961 0.4751 0.4751 0.5411 0.4180 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78171.02403547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81572401
PAW double counting = 82540.80901215 -82144.22281954
entropy T*S EENTRO = 0.14978035
eigenvalues EBANDS = -5191.68231240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58838327 eV
energy without entropy = -846.73816361 energy(sigma->0) = -846.63831005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.3867008E-03 (-0.7472524E-05)
number of electron 560.0000381 magnetization
augmentation part 41.6634309 magnetization
Broyden mixing:
rms(total) = 0.17092E-02 rms(broyden)= 0.16937E-02
rms(prec ) = 0.20721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
6.5134 2.6956 2.3571 2.3571 1.1824 1.1824 1.1682 1.1682 0.7718 0.7718
0.9051 0.9051 0.7685 0.7685 0.4749 0.4749 0.2417 0.4182 0.5250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78171.52116776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81502053
PAW double counting = 82542.22148534 -82145.63547958
entropy T*S EENTRO = 0.14953893
eigenvalues EBANDS = -5191.18443507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58876997 eV
energy without entropy = -846.73830890 energy(sigma->0) = -846.63861628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.2701711E-03 (-0.3953844E-05)
number of electron 560.0000381 magnetization
augmentation part 41.6635072 magnetization
Broyden mixing:
rms(total) = 0.12029E-02 rms(broyden)= 0.11943E-02
rms(prec ) = 0.14474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
7.1190 2.9644 2.4526 2.4526 1.4818 1.1072 1.1072 1.0352 1.0352 0.9447
0.9447 0.7553 0.7553 0.7358 0.7358 0.4750 0.4750 0.2417 0.4182 0.5166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78171.82756882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81424821
PAW double counting = 82539.60369874 -82143.01741765
entropy T*S EENTRO = 0.14956263
eigenvalues EBANDS = -5190.87783089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58904014 eV
energy without entropy = -846.73860277 energy(sigma->0) = -846.63889435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1508985E-03 (-0.1682727E-05)
number of electron 560.0000381 magnetization
augmentation part 41.6635020 magnetization
Broyden mixing:
rms(total) = 0.73956E-03 rms(broyden)= 0.73567E-03
rms(prec ) = 0.89497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
7.5017 3.3002 2.5169 2.2959 1.7349 1.1313 1.1313 1.0878 1.0878 0.9770
0.9770 0.7768 0.7768 0.8331 0.8331 0.2417 0.4750 0.4750 0.6319 0.4183
0.5098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78171.92488583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81376401
PAW double counting = 82539.89236313 -82143.30633020
entropy T*S EENTRO = 0.14944934
eigenvalues EBANDS = -5190.77981913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58919104 eV
energy without entropy = -846.73864038 energy(sigma->0) = -846.63900749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6155184E-04 (-0.1002755E-05)
number of electron 560.0000381 magnetization
augmentation part 41.6634496 magnetization
Broyden mixing:
rms(total) = 0.38909E-03 rms(broyden)= 0.38773E-03
rms(prec ) = 0.50221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
7.4685 3.2709 2.4947 2.2278 2.2278 1.2106 1.2106 1.0680 1.0680 0.9913
0.9913 0.7665 0.7665 0.7821 0.7821 0.2417 0.4750 0.4750 0.6389 0.6389
0.4183 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78172.00262527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81435194
PAW double counting = 82540.25612270 -82143.67021639
entropy T*S EENTRO = 0.14944422
eigenvalues EBANDS = -5190.70259741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58925259 eV
energy without entropy = -846.73869681 energy(sigma->0) = -846.63906733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2046939E-04 (-0.3221473E-06)
number of electron 560.0000381 magnetization
augmentation part 41.6634416 magnetization
Broyden mixing:
rms(total) = 0.39489E-03 rms(broyden)= 0.39462E-03
rms(prec ) = 0.49768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
7.6254 3.5426 2.5255 2.4411 2.4411 1.2679 1.2679 1.0478 1.0478 1.0842
1.0842 0.9072 0.9072 0.7740 0.7740 0.7724 0.7724 0.2417 0.4750 0.4750
0.6349 0.4183 0.5113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78172.00949374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81458259
PAW double counting = 82539.65839353 -82143.07233975
entropy T*S EENTRO = 0.14945711
eigenvalues EBANDS = -5190.69614043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58927306 eV
energy without entropy = -846.73873017 energy(sigma->0) = -846.63909210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1888374E-04 (-0.1554352E-06)
number of electron 560.0000381 magnetization
augmentation part 41.6634476 magnetization
Broyden mixing:
rms(total) = 0.28726E-03 rms(broyden)= 0.28686E-03
rms(prec ) = 0.33527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
7.9996 4.0202 2.6513 2.5376 2.3292 1.1624 1.1624 1.2870 1.1289 1.1289
0.7669 0.7669 0.9723 0.9723 0.9875 0.8667 0.8161 0.8161 0.2417 0.4750
0.4750 0.6385 0.4183 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78172.00836228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81449148
PAW double counting = 82539.32365714 -82142.73758122
entropy T*S EENTRO = 0.14943322
eigenvalues EBANDS = -5190.69719792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58929194 eV
energy without entropy = -846.73872517 energy(sigma->0) = -846.63910302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6595488E-05 (-0.9098914E-07)
number of electron 560.0000381 magnetization
augmentation part 41.6634476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.84909665
-Hartree energ DENC = -78172.01218250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81452230
PAW double counting = 82538.92692197 -82142.34076374
entropy T*S EENTRO = 0.14940583
eigenvalues EBANDS = -5190.69347003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58929854 eV
energy without entropy = -846.73870437 energy(sigma->0) = -846.63910048
--------------------------------------------------------------------------------------------------------
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 -90.0949 2 -90.1110 3 -90.1439 4 -89.9211 5 -89.9674
6 -90.1061 7 -90.2715 8 -90.0452 9 -90.0656 10 -89.6274
11 -89.9205 12 -90.2203 13 -90.1037 14 -90.0138 15 -90.2180
16 -90.0715 17 -90.9455 18 -89.9248 19 -90.1888 20 -90.0748
21 -90.2482 22 -90.0129 23 -89.9983 24 -90.5306 25 -89.9256
26 -90.3315 27 -90.0859 28 -91.0739 29 -90.6442 30 -90.3815
31 -90.1303 32 -75.4753 33 -76.0879 34 -75.9861 35 -76.0194
36 -76.4697 37 -75.9460 38 -75.9808 39 -75.6529 40 -75.9874
41 -76.1345 42 -76.0086 43 -75.7433 44 -75.9719 45 -76.2571
46 -75.9467 47 -76.4758 48 -75.4578 49 -75.9336 50 -75.9405
51 -75.8543 52 -76.4563 53 -76.0591 54 -75.9977 55 -76.1103
56 -75.9948 57 -76.0840 58 -76.0046 59 -76.1599 60 -75.9405
61 -75.9105 62 -76.3437 63 -75.4640 64 -76.2563 65 -75.9480
66 -76.7029 67 -76.5027 68 -76.2022 69 -75.9494 70 -76.3839
71 -76.0076 72 -76.1895 73 -76.0010 74 -76.3390 75 -76.0125
76 -76.4908 77 -76.0627 78 -76.1903 79 -75.4619 80 -75.8795
81 -75.9291 82 -76.3902 83 -76.5074 84 -75.9877 85 -75.9779
86 -76.7124 87 -76.0173 88 -76.3181 89 -76.0135 90 -76.2359
91 -75.9491 92 -76.0153 93 -75.9618 94 -75.7551 95 -76.2605
96 -76.1880 97 -76.1416 98 -76.1375 99 -75.7486 100 -75.8074
101 -75.9144 102 -38.9550 103 -40.7004 104 -38.9680 105 -40.6791
106 -38.9372 107 -40.7277 108 -38.9554 109 -40.7336 110 -40.1869
111 -40.2388 112 -40.4013 113 -39.9917 114 -39.7773 115 -40.1149
116 -40.1381 117 -40.0377
E-fermi : -2.3055 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1958 2.00000
2 -21.6818 2.00000
3 -21.6196 2.00000
4 -21.5238 2.00000
5 -21.4983 2.00000
6 -21.3761 2.00000
7 -21.3727 2.00000
8 -21.3465 2.00000
9 -21.3157 2.00000
10 -21.2788 2.00000
11 -21.2685 2.00000
12 -21.2510 2.00000
13 -21.1732 2.00000
14 -21.1092 2.00000
15 -21.0089 2.00000
16 -20.9646 2.00000
17 -20.9191 2.00000
18 -20.9040 2.00000
19 -20.8138 2.00000
20 -20.7860 2.00000
21 -20.7705 2.00000
22 -20.7642 2.00000
23 -20.7491 2.00000
24 -20.6876 2.00000
25 -20.5781 2.00000
26 -20.5152 2.00000
27 -20.4427 2.00000
28 -20.4034 2.00000
29 -20.3392 2.00000
30 -20.3216 2.00000
31 -20.3090 2.00000
32 -20.2762 2.00000
33 -20.2354 2.00000
34 -20.1812 2.00000
35 -20.1335 2.00000
36 -20.1168 2.00000
37 -20.0983 2.00000
38 -20.0700 2.00000
39 -20.0535 2.00000
40 -20.0239 2.00000
41 -19.9947 2.00000
42 -19.9349 2.00000
43 -19.9212 2.00000
44 -19.9113 2.00000
45 -19.8743 2.00000
46 -19.8430 2.00000
47 -19.8260 2.00000
48 -19.8074 2.00000
49 -19.7992 2.00000
50 -19.7403 2.00000
51 -19.7302 2.00000
52 -19.7205 2.00000
53 -19.7033 2.00000
54 -19.6858 2.00000
55 -19.6682 2.00000
56 -19.6648 2.00000
57 -19.6627 2.00000
58 -19.6545 2.00000
59 -19.6369 2.00000
60 -19.6366 2.00000
61 -19.6277 2.00000
62 -19.6189 2.00000
63 -19.6151 2.00000
64 -19.5974 2.00000
65 -19.5824 2.00000
66 -19.5691 2.00000
67 -19.5594 2.00000
68 -19.5494 2.00000
69 -19.5461 2.00000
70 -19.4175 2.00000
71 -11.5292 2.00000
72 -11.0957 2.00000
73 -11.0116 2.00000
74 -10.7630 2.00000
75 -10.7505 2.00000
76 -10.7144 2.00000
77 -10.6940 2.00000
78 -10.6544 2.00000
79 -10.6224 2.00000
80 -10.4819 2.00000
81 -10.3278 2.00000
82 -9.9666 2.00000
83 -9.9513 2.00000
84 -9.8836 2.00000
85 -9.7764 2.00000
86 -9.7623 2.00000
87 -9.7436 2.00000
88 -9.6840 2.00000
89 -9.6693 2.00000
90 -9.5779 2.00000
91 -9.5576 2.00000
92 -9.2284 2.00000
93 -9.0014 2.00000
94 -8.8995 2.00000
95 -8.8644 2.00000
96 -8.7962 2.00000
97 -8.7393 2.00000
98 -8.7209 2.00000
99 -8.6178 2.00000
100 -8.5682 2.00000
101 -8.5345 2.00000
102 -8.4976 2.00000
103 -8.4070 2.00000
104 -8.3381 2.00000
105 -8.2916 2.00000
106 -8.2294 2.00000
107 -8.1379 2.00000
108 -8.1134 2.00000
109 -8.0279 2.00000
110 -8.0178 2.00000
111 -8.0088 2.00000
112 -7.9873 2.00000
113 -7.8994 2.00000
114 -7.8797 2.00000
115 -7.8724 2.00000
116 -7.8283 2.00000
117 -7.8156 2.00000
118 -7.7992 2.00000
119 -7.7459 2.00000
120 -7.7172 2.00000
121 -7.6921 2.00000
122 -7.6453 2.00000
123 -7.6432 2.00000
124 -7.6025 2.00000
125 -7.5525 2.00000
126 -7.5289 2.00000
127 -7.5092 2.00000
128 -7.4751 2.00000
129 -7.4594 2.00000
130 -7.4211 2.00000
131 -7.3997 2.00000
132 -7.3948 2.00000
133 -7.3404 2.00000
134 -7.3307 2.00000
135 -7.3294 2.00000
136 -7.2410 2.00000
137 -7.1875 2.00000
138 -7.1684 2.00000
139 -6.9566 2.00000
140 -6.8722 2.00000
141 -6.7183 2.00000
142 -6.3457 2.00000
143 -6.0614 2.00000
144 -5.8112 2.00000
145 -5.7390 2.00000
146 -5.6628 2.00000
147 -5.6610 2.00000
148 -5.5845 2.00000
149 -5.4971 2.00000
150 -5.4669 2.00000
151 -5.4209 2.00000
152 -5.4040 2.00000
153 -5.3821 2.00000
154 -5.3466 2.00000
155 -5.3310 2.00000
156 -5.2860 2.00000
157 -5.2697 2.00000
158 -5.2672 2.00000
159 -5.2410 2.00000
160 -5.2134 2.00000
161 -5.1893 2.00000
162 -5.1519 2.00000
163 -5.1358 2.00000
164 -5.1223 2.00000
165 -5.1052 2.00000
166 -5.0849 2.00000
167 -5.0297 2.00000
168 -4.9927 2.00000
169 -4.9575 2.00000
170 -4.9300 2.00000
171 -4.9042 2.00000
172 -4.8840 2.00000
173 -4.8735 2.00000
174 -4.8329 2.00000
175 -4.8226 2.00000
176 -4.8073 2.00000
177 -4.7813 2.00000
178 -4.7541 2.00000
179 -4.7069 2.00000
180 -4.6986 2.00000
181 -4.6672 2.00000
182 -4.6409 2.00000
183 -4.6343 2.00000
184 -4.6172 2.00000
185 -4.5795 2.00000
186 -4.5604 2.00000
187 -4.5431 2.00000
188 -4.5349 2.00000
189 -4.5340 2.00000
190 -4.5125 2.00000
191 -4.4919 2.00000
192 -4.4416 2.00000
193 -4.4291 2.00000
194 -4.4099 2.00000
195 -4.4004 2.00000
196 -4.3930 2.00000
197 -4.3461 2.00000
198 -4.3359 2.00000
199 -4.3255 2.00000
200 -4.2758 2.00000
201 -4.2452 2.00000
202 -4.2043 2.00000
203 -4.1794 2.00000
204 -4.1566 2.00000
205 -4.1421 2.00000
206 -4.1251 2.00000
207 -4.1091 2.00000
208 -4.0797 2.00000
209 -4.0613 2.00000
210 -4.0414 2.00000
211 -4.0342 2.00000
212 -4.0186 2.00000
213 -3.9753 2.00000
214 -3.9029 2.00000
215 -3.8816 2.00000
216 -3.8636 2.00000
217 -3.8375 2.00000
218 -3.8062 2.00000
219 -3.7804 2.00000
220 -3.7696 2.00000
221 -3.7581 2.00000
222 -3.7307 2.00000
223 -3.7088 2.00000
224 -3.6854 2.00000
225 -3.6562 2.00000
226 -3.6230 2.00000
227 -3.6112 2.00000
228 -3.5900 2.00000
229 -3.5879 2.00000
230 -3.5711 2.00000
231 -3.5578 2.00000
232 -3.5501 2.00000
233 -3.5378 2.00000
234 -3.4789 2.00000
235 -3.4743 2.00000
236 -3.4209 2.00000
237 -3.4140 2.00000
238 -3.4007 2.00000
239 -3.3762 2.00000
240 -3.3642 2.00000
241 -3.3577 2.00000
242 -3.3139 2.00000
243 -3.2940 2.00000
244 -3.2734 2.00000
245 -3.2441 2.00000
246 -3.2090 2.00000
247 -3.1883 2.00000
248 -3.1657 2.00000
249 -3.1544 2.00000
250 -3.1490 2.00000
251 -3.1214 2.00000
252 -3.0986 2.00000
253 -3.0782 2.00000
254 -3.0491 2.00000
255 -3.0181 2.00001
256 -3.0015 2.00001
257 -2.9942 2.00001
258 -2.9612 2.00004
259 -2.9581 2.00004
260 -2.9407 2.00007
261 -2.9305 2.00009
262 -2.9003 2.00022
263 -2.8814 2.00036
264 -2.8572 2.00068
265 -2.8495 2.00082
266 -2.8002 2.00261
267 -2.7531 2.00689
268 -2.7380 2.00914
269 -2.6929 2.01950
270 -2.6654 2.02893
271 -2.6576 2.03199
272 -2.6044 2.05580
273 -2.5516 2.07091
274 -2.5446 2.07064
275 -2.5036 2.04823
276 -2.4887 2.02813
277 -2.4568 1.95596
278 -2.4313 1.86515
279 -2.4053 1.73870
280 -2.3956 1.68337
281 2.7025 -0.00000
282 3.1105 0.00000
283 3.6522 0.00000
284 4.0504 0.00000
285 4.3660 0.00000
286 4.3842 0.00000
287 4.4715 0.00000
288 4.5762 0.00000
289 4.6688 0.00000
290 4.8592 0.00000
291 4.9934 0.00000
292 5.0750 0.00000
293 5.1035 0.00000
294 5.2578 0.00000
295 5.2974 0.00000
296 5.3484 0.00000
297 5.3954 0.00000
298 5.4520 0.00000
299 5.5130 0.00000
300 5.5581 0.00000
301 5.5788 0.00000
302 5.7365 0.00000
303 5.7886 0.00000
304 5.8257 0.00000
305 5.8905 0.00000
306 5.9586 0.00000
307 6.0263 0.00000
308 6.1296 0.00000
309 6.1506 0.00000
310 6.2357 0.00000
311 6.2412 0.00000
312 6.2790 0.00000
313 6.3289 0.00000
314 6.3788 0.00000
315 6.4268 0.00000
316 6.4393 0.00000
317 6.4753 0.00000
318 6.4993 0.00000
319 6.5479 0.00000
320 6.5702 0.00000
321 6.6153 0.00000
322 6.6236 0.00000
323 6.6404 0.00000
324 6.7090 0.00000
325 6.7310 0.00000
326 6.7834 0.00000
327 6.7947 0.00000
328 6.8216 0.00000
329 6.8585 0.00000
330 6.8939 0.00000
331 6.9198 0.00000
332 6.9462 0.00000
333 6.9590 0.00000
334 7.0074 0.00000
335 7.0225 0.00000
336 7.0734 0.00000
337 7.1041 0.00000
338 7.1211 0.00000
339 7.1319 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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 57554.62854 57697.58033-69091.54884 26.27459 285.30771 -217.45224
Hartree 67688.10566 67425.08593-56941.18035 35.20445 280.66644 -102.46106
E(xc) -2611.26959 -2609.17518 -2610.95317 0.88837 -0.08246 -0.50180
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n-local -801.98417 -794.05751 -777.94602 -8.82438 -1.31005 -2.14275
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Kinetic 10563.86116 10458.92249 10427.69429 -9.67995 3.38146 41.03697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.2977581 -24.8751875 -41.5761834 6.8317301 0.3315762 0.9556974
in kB -11.0180823 -17.9161457 -29.9448984 4.9204965 0.2388150 0.6883331
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.574E+02 0.967E+00 -.402E+03 -.692E+02 0.177E+01 0.420E+03 0.118E+02 -.271E+01 -.174E+02 -.264E-03 0.439E-03 -.233E-02
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.260E-03 0.432E-03 -.893E-03
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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 -.570E-03 -.493E-03 0.924E-04
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0.217E+02 0.223E+03 -.892E+03 -.279E+02 -.246E+03 0.907E+03 0.625E+01 0.239E+02 -.149E+02 0.374E-03 -.362E-04 0.317E-03
-.145E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.109E-03 0.673E-04 -.209E-02
0.815E+02 0.121E+03 -.992E+03 -.940E+02 -.124E+03 0.102E+04 0.125E+02 0.302E+01 -.289E+02 0.316E-03 -.113E-03 0.129E-02
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.439E-04 -.592E-03 0.305E-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 -.126E-03 -.767E-04 -.425E-03
0.101E+02 0.328E+01 -.491E+03 -.113E+02 -.179E+02 0.481E+03 0.121E+01 0.146E+02 0.106E+02 -.494E-03 0.347E-03 -.121E-02
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.904E-04 0.168E-03 0.424E-03
0.480E+02 0.638E+02 -.180E+03 -.619E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.630E-03 0.294E-03 -.212E-02
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.554E-03 -.954E-04 0.127E-03
0.274E+02 0.171E+02 -.389E+03 -.376E+02 -.104E+02 0.401E+03 0.102E+02 -.665E+01 -.122E+02 0.133E-03 0.132E-03 -.189E-02
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0.874E+02 -.114E+03 -.651E+03 -.107E+03 0.114E+03 0.632E+03 0.196E+02 -.488E+00 0.194E+02 0.109E-02 -.295E-03 0.153E-03
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 0.497E-04 0.306E-04 -.186E-02
0.237E+02 -.123E+03 -.862E+03 0.386E+01 0.101E+03 0.862E+03 -.276E+02 0.217E+02 -.679E+00 0.407E-03 -.170E-03 0.136E-02
0.859E+02 0.910E+02 -.919E+03 -.955E+02 -.945E+02 0.933E+03 0.959E+01 0.354E+01 -.140E+02 0.363E-03 -.103E-02 0.154E-02
0.145E+02 -.232E+02 -.508E+03 -.352E+02 0.498E+02 0.501E+03 0.207E+02 -.265E+02 0.693E+01 0.125E-02 -.729E-03 -.741E-03
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0.732E+02 -.145E+03 -.681E+03 -.849E+02 0.168E+03 0.654E+03 0.117E+02 -.222E+02 0.267E+02 -.122E-02 0.598E-03 -.206E-03
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0.151E+03 -.136E+03 -.848E+03 -.181E+03 0.157E+03 0.832E+03 0.303E+02 -.209E+02 0.169E+02 0.195E-03 -.526E-03 0.230E-02
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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 -.309E-05 -.119E-03 0.261E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.544E-04 0.103E-03 0.133E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.626E-04 -.719E-04 0.286E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.149E-04 0.327E-04 0.225E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.119E-03 -.256E-03 0.368E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.326E-04 0.123E-03 0.194E-03
-.273E+02 0.400E+02 -.282E+02 0.326E+02 -.434E+02 0.236E+02 -.526E+01 0.337E+01 0.464E+01 0.195E-03 -.106E-03 -.281E-03
0.452E+02 0.544E+02 -.940E+02 -.509E+02 -.591E+02 0.906E+02 0.575E+01 0.465E+01 0.343E+01 -.185E-03 0.873E-05 -.779E-04
0.496E+02 -.741E+02 -.146E+03 -.547E+02 0.806E+02 0.146E+03 0.508E+01 -.651E+01 0.490E+00 -.296E-04 0.137E-03 0.830E-04
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.778E+01 -.308E+00 -.100E-03 -.224E-05 0.246E-03
0.234E+02 -.603E+01 -.193E+03 -.278E+02 0.360E+01 0.200E+03 0.433E+01 0.244E+01 -.636E+01 -.402E-03 -.151E-03 0.451E-03
-.754E+02 -.541E+02 -.162E+03 0.814E+02 0.595E+02 0.164E+03 -.603E+01 -.550E+01 -.126E+01 -.154E-04 -.192E-03 0.257E-03
-.618E+01 -.388E+01 -.195E+03 0.815E+01 0.306E+01 0.202E+03 -.205E+01 0.844E+00 -.772E+01 -.326E-04 -.769E-04 0.170E-03
0.354E+02 -.771E+02 -.203E+03 -.375E+02 0.823E+02 0.209E+03 0.213E+01 -.524E+01 -.625E+01 -.303E-04 0.269E-03 0.577E-03
-----------------------------------------------------------------------------------------------
-.919E+02 -.844E+02 0.480E+02 0.590E-12 -.185E-12 0.307E-11 0.919E+02 0.844E+02 -.479E+02 0.253E-02 -.436E-02 -.622E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036237 0.026659 0.024526
3.58065 1.22216 7.20237 -0.058602 -0.053463 0.027041
2.96074 0.87677 14.28034 0.042827 -0.018285 -0.005218
0.91763 3.88766 3.51309 -0.025382 -0.007840 0.092933
0.84938 3.73618 10.84339 -0.204643 0.290607 -0.630402
3.36384 3.62790 5.36278 0.018383 0.007520 0.074057
3.31950 3.42259 12.58568 -0.014289 -0.020532 0.040619
1.19462 6.16473 8.95528 -0.038350 -0.141588 0.107933
3.63807 6.09720 7.19090 0.023548 0.018376 0.109052
3.08133 5.83480 14.37960 0.021755 -0.020924 0.115479
1.04515 8.74535 3.44062 0.020871 -0.006755 0.100097
0.79931 8.55019 10.86674 0.198209 -0.053657 -0.061617
3.44327 8.50887 5.35962 -0.006540 -0.041992 0.105560
3.30321 8.20372 12.61823 0.019437 0.048786 -0.037948
6.02722 1.70194 9.06670 0.055455 -0.094270 -0.220469
8.41137 0.97806 7.22696 0.067560 0.002807 0.009868
7.90730 1.19899 14.45625 -0.012647 -0.009019 0.032387
5.75312 3.60997 3.48643 0.012578 0.015881 0.092627
5.78579 4.15253 10.80634 -0.178243 0.877731 -0.309833
8.19149 3.40094 5.38287 0.024504 0.006119 0.093061
8.10294 3.44901 12.56168 0.006906 0.023221 0.023738
6.09912 6.62892 9.02959 -0.061376 -0.054216 0.121872
8.47371 5.90592 7.15372 -0.006259 0.034228 0.086054
7.93737 6.41372 15.31107 -0.028100 0.032195 0.003926
5.82431 8.48726 3.46446 -0.002314 0.014489 0.093055
5.68854 9.02657 10.85883 0.350558 -0.654466 0.539899
8.28989 8.29991 5.31138 0.006800 -0.008118 0.134333
8.12765 8.34560 12.77788 0.014868 0.043868 -0.030659
9.39391 3.79391 15.24079 -0.009606 -0.020497 -0.002494
5.29358 2.13476 15.30970 0.007274 -0.044076 -0.047909
6.09441 4.71264 16.91483 -0.068404 0.091389 0.146324
0.63546 0.18203 2.42785 -0.013206 -0.007391 -0.033158
0.73207 0.31376 10.27931 -0.121088 0.017509 -0.097087
2.87554 2.37976 6.29488 -0.006234 0.043375 -0.023455
2.98785 1.84483 12.95682 -0.002784 0.026230 -0.024992
1.44258 2.65182 2.52740 0.007091 0.005454 -0.043854
1.45982 2.72874 9.72879 -0.023963 -0.076844 -0.034073
4.01271 4.80434 6.28263 0.007395 -0.110831 -0.060880
3.44153 4.31462 13.94792 -0.011526 0.011894 0.008363
4.47080 3.04400 4.31939 0.059334 -0.023198 -0.054329
4.30768 3.68722 11.26732 -0.503184 -0.657069 1.341123
2.10813 4.27747 4.56105 -0.071665 0.018528 -0.058452
1.86421 3.95778 12.05618 0.007380 -0.005248 0.002570
2.54297 0.71836 8.35384 0.042296 -0.000253 -0.027119
1.46632 0.73513 14.92039 0.006936 0.005040 0.012166
0.07447 1.44374 7.88135 -0.019727 0.027862 -0.041691
8.72836 2.26178 15.41326 0.011011 0.053501 0.000654
0.43282 5.10407 2.57692 0.003382 -0.001460 -0.021298
0.62879 5.16990 10.11027 -0.215126 0.098005 -0.312423
2.94232 7.26556 6.29074 -0.023256 0.084208 -0.069660
3.63073 6.70881 13.11273 -0.022074 -0.011444 -0.042516
1.55355 7.46494 2.50534 0.000828 -0.013509 -0.035737
1.34154 7.61766 9.66182 -0.028105 0.084346 0.057698
4.04763 9.70253 6.29233 0.017404 -0.063862 -0.046024
3.62616 9.19983 13.86491 -0.019471 0.006992 0.025744
4.58206 7.92083 4.35471 0.065657 0.007000 -0.046601
4.22387 8.51366 11.33720 0.416087 0.288958 -0.535706
2.21342 9.14452 4.50882 -0.071242 0.020086 -0.059100
1.75608 8.46248 12.18089 -0.007502 0.029755 0.005775
2.63791 5.65983 8.40368 0.022461 0.019279 -0.054112
0.21787 6.29261 7.66720 0.004412 0.043797 -0.052778
9.08369 5.31629 15.86983 0.059985 -0.005577 -0.006945
5.37499 9.65934 2.45523 0.032348 -0.020001 -0.030317
5.54627 0.81586 10.35004 0.084062 -0.043176 0.237622
7.90330 1.93310 6.01566 -0.023471 0.065782 -0.032997
7.60674 1.95620 13.02780 -0.012495 0.005871 -0.003017
6.27660 2.34148 2.54339 -0.003146 -0.009139 -0.037142
6.35765 3.19769 9.61702 0.056390 -0.044745 0.197436
8.50401 4.36893 6.64983 -0.003390 -0.110068 -0.089133
8.91048 4.19536 13.73496 -0.016012 0.008045 0.000951
9.43985 3.24281 4.36181 0.097203 -0.017970 -0.078067
9.16057 3.21527 11.41894 1.135545 -0.292607 -1.774819
6.91752 3.98328 4.56456 -0.073584 0.020718 -0.055868
6.81765 4.26290 12.05966 -0.008571 0.002222 -0.007791
7.33201 0.98390 8.43668 -0.100410 0.031949 0.062025
6.49997 0.97356 15.28397 0.036086 -0.043315 -0.019976
4.89063 1.84584 7.92346 0.037133 0.017034 0.049491
3.84086 1.44573 15.54368 -0.075524 -0.004698 -0.015721
5.33828 4.79881 2.48351 0.016404 0.009773 -0.050135
5.66636 5.67604 10.26968 -0.181320 0.018503 -0.312539
7.98832 6.81285 5.89714 -0.019257 0.074095 -0.068454
8.01176 7.01033 13.75741 0.005651 -0.001147 -0.013971
6.31671 7.20436 2.52549 0.008123 -0.000309 -0.032122
6.25662 8.12866 9.63391 -0.011455 0.111567 -0.057905
8.60621 9.23844 6.60336 0.005516 -0.078274 -0.065150
8.60800 9.53933 13.91424 -0.001567 -0.009568 -0.007346
9.53717 8.16664 4.29089 0.095705 -0.003791 -0.076166
9.06503 8.10797 11.39279 -0.930517 0.202015 1.958940
7.01990 8.89665 4.49628 -0.083239 0.052938 -0.079321
6.69405 8.85656 12.17148 0.008168 -0.003455 0.006905
7.50172 6.09504 8.43550 0.002756 -0.018293 -0.029705
6.54873 5.58744 15.58609 0.012546 -0.004982 -0.005895
5.00684 6.67406 7.83667 -0.033535 0.013685 -0.084013
3.89162 6.02690 15.77696 -0.059709 0.039387 -0.069874
5.46913 3.28858 16.41492 0.039725 0.035927 0.062674
5.29780 2.71080 13.76432 -0.007808 0.009546 -0.008381
8.11947 7.63777 16.38938 0.006578 0.027207 0.015883
1.17737 3.56598 15.73632 0.021140 -0.003588 0.002869
1.53365 6.33897 14.55821 -0.010573 0.000219 -0.026655
7.39289 4.23537 17.82509 0.089872 0.023018 0.011120
5.10418 5.55719 17.94121 0.233559 -0.160025 0.334618
0.94317 1.12583 2.52410 -0.000758 -0.005200 0.006036
1.88421 2.93589 1.71068 0.006935 -0.012329 0.020294
0.87289 5.99837 2.57787 -0.000401 -0.008084 0.011510
1.98471 7.71363 1.67129 0.001199 -0.009767 0.035090
5.71013 0.85173 2.54231 0.001237 -0.014506 -0.011724
6.65283 2.60701 1.68821 0.002016 -0.006636 0.025897
5.71277 5.72099 2.54868 0.005566 -0.006793 0.008904
6.70632 7.45709 1.67235 0.007929 -0.012083 0.031642
5.97495 2.27039 13.20203 -0.017187 0.023620 0.018015
0.79081 0.17782 14.48619 -0.029443 -0.009981 -0.008484
7.51059 8.39141 16.30461 0.030053 0.001937 0.021545
1.42239 2.61626 15.75962 -0.002449 0.028897 -0.001220
1.02964 6.02624 15.33647 -0.011633 0.009636 -0.021893
8.08491 4.90499 17.96274 0.001200 -0.064797 -0.009248
5.37789 5.43632 18.87457 -0.081106 0.026599 -0.378243
3.62051 6.64156 16.47434 0.005869 -0.040173 -0.056177
-----------------------------------------------------------------------------------
total drift: -0.020608 -0.017331 0.029067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5892985386 eV
energy without entropy= -846.7387043663 energy(sigma->0) = -846.63910048
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.117
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 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.506 2.129
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.003 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 2.044
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 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 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 0.976 0.496 2.097
31 0.621 0.949 0.468 2.039
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 2.975 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 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 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 4.233
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 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
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 2.953 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 4.214
93 1.230 3.008 0.005 4.243
94 1.241 2.975 0.010 4.226
95 1.229 3.003 0.005 4.236
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.952 0.011 4.208
101 1.248 2.939 0.011 4.198
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 0.152 0.005 0.000 0.158
117 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 108.14 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1085.057
User time (sec): 874.325
System time (sec): 210.732
Elapsed time (sec): 1085.980
Maximum memory used (kb): 950344.
Average memory used (kb): N/A
Minor page faults: 338885
Major page faults: 0
Voluntary context switches: 25824