iterations/neb0_image09_iter65_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 20:16:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 39 1.62 94 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 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 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
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 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.64 101 1.65 100 1.65 92 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.371 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.869 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 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 0.780 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 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 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.97 10 1.62
95 0.562 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.278 0.588- 110 0.98 30 1.65
97 0.834 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 0.650 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.569 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.862 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.681 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
0.303743900 0.089953570 0.609487160
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340487870 0.350962380 0.537231930
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315745720 0.598730190 0.613675260
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338888780 0.842240270 0.538519060
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811327010 0.123240810 0.617199180
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831621920 0.354169070 0.536265350
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814798590 0.658746940 0.653633800
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834155960 0.856646230 0.545414020
0.964052420 0.389647710 0.650580300
0.543120850 0.218984330 0.653487560
0.625658720 0.483992320 0.722277330
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306259690 0.189122140 0.552916610
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352772740 0.442703880 0.595302400
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191323700 0.406115490 0.514574470
0.260968990 0.073721060 0.356579720
0.150364120 0.075288650 0.636851970
0.007642540 0.148162020 0.336411780
0.895782470 0.232531820 0.657930760
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.371464330 0.688252310 0.559284870
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372034410 0.944146940 0.591902150
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179984720 0.869291820 0.519961140
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933033220 0.546150640 0.677322710
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780380830 0.200967640 0.556201130
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914307110 0.430765730 0.586311600
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699665900 0.437554010 0.514742050
0.752439570 0.100971920 0.360115750
0.666952980 0.099661890 0.652394810
0.501895550 0.189427200 0.338209490
0.393431620 0.148974240 0.663390470
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822011010 0.719717450 0.587273050
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882987830 0.979028220 0.593996730
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686982490 0.908956470 0.519542400
0.769855280 0.625497020 0.360065400
0.672380280 0.573458380 0.665347810
0.513820880 0.684917630 0.334504850
0.399408820 0.618680510 0.673056380
0.562312080 0.337316270 0.700945070
0.543259420 0.278405610 0.587596070
0.833821210 0.784296010 0.699656130
0.121016300 0.366412200 0.671658220
0.156823620 0.650470220 0.621158230
0.759127510 0.434946490 0.760882320
0.523968550 0.569494680 0.766161020
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
0.612821640 0.233395810 0.563621400
0.080818130 0.018201610 0.618332800
0.771296560 0.861603680 0.696237900
0.146059550 0.268953690 0.672708950
0.105313790 0.618670890 0.654498660
0.830318560 0.503143740 0.766765850
0.552237240 0.557883800 0.805734370
0.371328540 0.680892380 0.703143140
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
0.30374390 0.08995357 0.60948716
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34048787 0.35096238 0.53723193
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31574572 0.59873019 0.61367526
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33888878 0.84224027 0.53851906
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81132701 0.12324081 0.61719918
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83162192 0.35416907 0.53626535
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81479859 0.65874694 0.65363380
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83415596 0.85664623 0.54541402
0.96405242 0.38964771 0.65058030
0.54312085 0.21898433 0.65348756
0.62565872 0.48399232 0.72227733
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30625969 0.18912214 0.55291661
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35277274 0.44270388 0.59530240
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132370 0.40611549 0.51457447
0.26096899 0.07372106 0.35657972
0.15036412 0.07528865 0.63685197
0.00764254 0.14816202 0.33641178
0.89578247 0.23253182 0.65793076
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37146433 0.68825231 0.55928487
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37203441 0.94414694 0.59190215
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17998472 0.86929182 0.51996114
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93303322 0.54615064 0.67732271
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78038083 0.20096764 0.55620113
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91430711 0.43076573 0.58631160
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966590 0.43755401 0.51474205
0.75243957 0.10097192 0.36011575
0.66695298 0.09966189 0.65239481
0.50189555 0.18942720 0.33820949
0.39343162 0.14897424 0.66339047
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82201101 0.71971745 0.58727305
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88298783 0.97902822 0.59399673
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68698249 0.90895647 0.51954240
0.76985528 0.62549702 0.36006540
0.67238028 0.57345838 0.66534781
0.51382088 0.68491763 0.33450485
0.39940882 0.61868051 0.67305638
0.56231208 0.33731627 0.70094507
0.54325942 0.27840561 0.58759607
0.83382121 0.78429601 0.69965613
0.12101630 0.36641220 0.67165822
0.15682362 0.65047022 0.62115823
0.75912751 0.43494649 0.76088232
0.52396855 0.56949468 0.76616102
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
0.61282164 0.23339581 0.56362140
0.08081813 0.01820161 0.61833280
0.77129656 0.86160368 0.69623790
0.14605955 0.26895369 0.67270895
0.10531379 0.61867089 0.65449866
0.83031856 0.50314374 0.76676585
0.55223724 0.55788380 0.80573437
0.37132854 0.68089238 0.70314314
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95977776 0.87653637 14.27887015
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31782276 3.41988974 12.58609774
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07672733 5.83421857 14.37698762
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30224072 8.20705871 12.61625221
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90583001 1.20089789 14.45954489
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10359011 3.45113675 12.56345301
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93965820 6.41904098 15.31312350
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12828260 8.34743499 12.77778513
9.39403528 3.79685197 15.24158708
5.29234336 2.13385339 15.30969744
6.09661878 4.71617604 16.92128216
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98429242 1.84286665 12.95355341
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43753047 4.31384827 13.94655413
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86431936 3.95731929 12.05528602
2.54296535 0.71836160 8.35383557
1.46519610 0.73363670 14.91996416
0.07447136 1.44373813 7.88134753
8.72879104 2.26586446 15.41379131
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61966730 6.70655075 13.10274696
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62522234 9.20006991 13.86689416
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75382871 8.47065767 12.18148320
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09177427 5.32186660 15.86809971
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60428053 1.95829299 13.03050209
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90930106 4.19751912 13.73592055
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81776842 4.26366629 12.05921203
7.33201195 0.98390270 8.43667655
6.49900326 0.97113735 15.28409684
4.89063085 1.84583925 7.92346370
3.83372360 1.45165267 15.54169965
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00993832 7.01315714 13.75844509
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60411597 9.53996426 13.91596531
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69417722 8.85716271 12.17167309
7.50171620 6.09504312 8.43549697
6.55188861 5.58796196 15.58755558
5.00683508 6.67405656 7.83667258
3.89196735 6.02862087 15.76814949
5.47934885 3.28691768 16.42151680
5.29369363 2.71287335 13.76601270
8.12502069 7.64243130 16.39131992
1.17922155 3.57043773 15.73539385
1.52813954 6.33838997 14.55229624
7.39718138 4.23825778 17.82570751
5.10571722 5.54933840 17.94937521
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
5.97153016 2.27428346 13.20434180
0.78751772 0.17736231 14.48610297
7.51576050 8.39574197 16.31123873
1.42325099 2.62077082 15.76001001
1.02621127 6.02852713 15.33338517
8.09088975 4.90279361 17.96354497
5.38117638 5.43619827 18.87648699
3.61834412 6.63483324 16.47301248
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1357 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236379E+04 (-0.2386298E+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 = 46155.00351908
-Hartree energ DENC = -76260.89611134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90850737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01303843
eigenvalues EBANDS = -1930.71009564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.37877431 eV
energy without entropy = 4236.36573588 energy(sigma->0) = 4236.37442816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664163E+04 (-0.4564074E+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 = 46155.00351908
-Hartree energ DENC = -76260.89611134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90850737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01046074
eigenvalues EBANDS = -6594.87074318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.78445092 eV
energy without entropy = -427.79491166 energy(sigma->0) = -427.78793783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151463E+03 (-0.5129781E+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 = 46155.00351908
-Hartree energ DENC = -76260.89611134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90850737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19065409
eigenvalues EBANDS = -7110.19727462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93078902 eV
energy without entropy = -943.12144310 energy(sigma->0) = -942.99434038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229642E+02 (-0.1225131E+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 = 46155.00351908
-Hartree energ DENC = -76260.89611134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90850737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19455445
eigenvalues EBANDS = -7122.49759312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22720715 eV
energy without entropy = -955.42176160 energy(sigma->0) = -955.29205864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4043082E+00 (-0.4037740E+00)
number of electron 560.0000417 magnetization
augmentation part 51.8776876 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81189E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -76260.89611134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90850737
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19438694
eigenvalues EBANDS = -7122.90173381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63151535 eV
energy without entropy = -955.82590230 energy(sigma->0) = -955.69631100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079907E+03 (-0.4714149E+02)
number of electron 560.0000350 magnetization
augmentation part 42.2379372 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -77585.31795765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75698599
PAW double counting = 45904.54553210 -45507.90810056
entropy T*S EENTRO = 0.06592541
eigenvalues EBANDS = -5750.50389379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64081842 eV
energy without entropy = -847.70674384 energy(sigma->0) = -847.66279356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5575703E+00 (-0.1467127E+01)
number of electron 560.0000348 magnetization
augmentation part 41.5565283 magnetization
Broyden mixing:
rms(total) = 0.14752E+01 rms(broyden)= 0.14750E+01
rms(prec ) = 0.15055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -77804.61078407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90047562
PAW double counting = 65528.16900305 -65131.20913529
entropy T*S EENTRO = 0.10809240
eigenvalues EBANDS = -5542.16158986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08324808 eV
energy without entropy = -847.19134048 energy(sigma->0) = -847.11927888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3440153E+00 (-0.1703650E+00)
number of electron 560.0000351 magnetization
augmentation part 41.7709892 magnetization
Broyden mixing:
rms(total) = 0.60696E+00 rms(broyden)= 0.60687E+00
rms(prec ) = 0.62558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
1.0717 1.0717 2.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -77920.02008609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93735553
PAW double counting = 75825.68752241 -75428.76027877
entropy T*S EENTRO = 0.05230380
eigenvalues EBANDS = -5430.35673969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73923274 eV
energy without entropy = -846.79153654 energy(sigma->0) = -846.75666734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.9172052E-01 (-0.6795009E-01)
number of electron 560.0000351 magnetization
augmentation part 41.7015843 magnetization
Broyden mixing:
rms(total) = 0.14637E+00 rms(broyden)= 0.14611E+00
rms(prec ) = 0.16162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
2.4591 1.1299 1.1299 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78039.78083841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19508185
PAW double counting = 83013.42800125 -82617.05883686
entropy T*S EENTRO = 0.07725642
eigenvalues EBANDS = -5315.22886655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64751223 eV
energy without entropy = -846.72476864 energy(sigma->0) = -846.67326436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.1001409E-01 (-0.1846252E-01)
number of electron 560.0000351 magnetization
augmentation part 41.6690603 magnetization
Broyden mixing:
rms(total) = 0.14784E+00 rms(broyden)= 0.14715E+00
rms(prec ) = 0.16977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
2.4840 1.2868 1.0515 0.8908 0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78066.08754409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07231235
PAW double counting = 83194.81809356 -82798.45556060
entropy T*S EENTRO = 0.10924925
eigenvalues EBANDS = -5289.81473868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63749814 eV
energy without entropy = -846.74674738 energy(sigma->0) = -846.67391455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.3613948E-01 (-0.7312582E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6625164 magnetization
Broyden mixing:
rms(total) = 0.10044E+00 rms(broyden)= 0.99758E-01
rms(prec ) = 0.11188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
2.5308 1.2509 1.0868 0.8833 0.8833 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78076.52604246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25040630
PAW double counting = 83088.79249735 -82692.39546798
entropy T*S EENTRO = 0.13355934
eigenvalues EBANDS = -5279.57700129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60135866 eV
energy without entropy = -846.73491800 energy(sigma->0) = -846.64587844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.1398068E-03 (-0.1022565E-01)
number of electron 560.0000351 magnetization
augmentation part 41.6683217 magnetization
Broyden mixing:
rms(total) = 0.73324E-01 rms(broyden)= 0.72940E-01
rms(prec ) = 0.94073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.5424 1.7767 1.0094 1.0094 1.0079 0.4104 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78087.40264958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36593895
PAW double counting = 83042.57803720 -82646.14290734
entropy T*S EENTRO = 0.13491571
eigenvalues EBANDS = -5268.85552346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60149846 eV
energy without entropy = -846.73641417 energy(sigma->0) = -846.64647036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4559274E-02 (-0.1426242E-01)
number of electron 560.0000349 magnetization
augmentation part 41.6699690 magnetization
Broyden mixing:
rms(total) = 0.10443E+00 rms(broyden)= 0.10371E+00
rms(prec ) = 0.12773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
2.5669 1.4778 1.0842 1.0842 1.0664 0.4155 0.4155 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78099.76555907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50816299
PAW double counting = 82741.73307386 -82345.23358913
entropy T*S EENTRO = 0.14146697
eigenvalues EBANDS = -5256.70118489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59693919 eV
energy without entropy = -846.73840616 energy(sigma->0) = -846.64409485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.1260990E-01 (-0.7420593E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6675393 magnetization
Broyden mixing:
rms(total) = 0.35601E-01 rms(broyden)= 0.34669E-01
rms(prec ) = 0.49260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.4985 2.2697 1.0023 1.0023 1.0211 1.0211 0.4284 0.4284 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78103.67757439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53902199
PAW double counting = 82792.38755913 -82395.89087469
entropy T*S EENTRO = 0.14294216
eigenvalues EBANDS = -5252.80609355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58432929 eV
energy without entropy = -846.72727145 energy(sigma->0) = -846.63197667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4542301E-03 (-0.3519522E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6663836 magnetization
Broyden mixing:
rms(total) = 0.50895E-01 rms(broyden)= 0.50570E-01
rms(prec ) = 0.67804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.4486 2.4486 1.0241 1.0241 1.0320 1.0320 0.5068 0.5068 0.4905 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78120.23435967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65929108
PAW double counting = 82533.03801195 -82136.48674610
entropy T*S EENTRO = 0.14767654
eigenvalues EBANDS = -5236.42934741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58478352 eV
energy without entropy = -846.73246006 energy(sigma->0) = -846.63400903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3246485E-02 (-0.9382992E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6628602 magnetization
Broyden mixing:
rms(total) = 0.28232E-01 rms(broyden)= 0.28153E-01
rms(prec ) = 0.38637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.6062 2.4615 1.1876 1.1876 1.0503 1.0503 0.6667 0.5825 0.4674 0.4674
0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78127.80495719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70563978
PAW double counting = 82486.59415924 -82090.02826906
entropy T*S EENTRO = 0.14788070
eigenvalues EBANDS = -5228.91668059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58153703 eV
energy without entropy = -846.72941774 energy(sigma->0) = -846.63083060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.4572416E-03 (-0.3304052E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6648765 magnetization
Broyden mixing:
rms(total) = 0.17371E-01 rms(broyden)= 0.17279E-01
rms(prec ) = 0.23701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.7200 2.5229 1.2394 1.2394 1.0762 1.0762 0.7293 0.7293 0.4945 0.4945
0.4819 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78136.63132929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73156097
PAW double counting = 82469.34256849 -82072.75914256
entropy T*S EENTRO = 0.14832724
eigenvalues EBANDS = -5220.13466920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58199428 eV
energy without entropy = -846.73032152 energy(sigma->0) = -846.63143669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1556895E-02 (-0.1812051E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6653810 magnetization
Broyden mixing:
rms(total) = 0.10615E-01 rms(broyden)= 0.10564E-01
rms(prec ) = 0.15842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
3.0250 2.5666 1.3035 1.3035 1.1779 1.1779 0.8167 0.8167 0.6194 0.4820
0.4820 0.4693 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78144.00485904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75374741
PAW double counting = 82460.32621961 -82063.73448574
entropy T*S EENTRO = 0.15000375
eigenvalues EBANDS = -5212.79486724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58355117 eV
energy without entropy = -846.73355492 energy(sigma->0) = -846.63355242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3125093E-02 (-0.1678591E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6653089 magnetization
Broyden mixing:
rms(total) = 0.76605E-02 rms(broyden)= 0.76234E-02
rms(prec ) = 0.11019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
3.6821 2.5750 1.9509 1.2184 1.2184 0.9998 0.8538 0.8538 0.6973 0.6973
0.4757 0.4757 0.4436 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78152.64773429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78056283
PAW double counting = 82461.47486976 -82064.87776273
entropy T*S EENTRO = 0.15098865
eigenvalues EBANDS = -5204.18829056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58667626 eV
energy without entropy = -846.73766492 energy(sigma->0) = -846.63700581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3293258E-02 (-0.9328678E-04)
number of electron 560.0000350 magnetization
augmentation part 41.6650016 magnetization
Broyden mixing:
rms(total) = 0.58703E-02 rms(broyden)= 0.58290E-02
rms(prec ) = 0.75052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
3.9128 2.5906 2.1274 1.1686 1.1686 1.0427 1.0427 1.0277 0.7339 0.7339
0.4823 0.4823 0.4732 0.4732 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78159.30622514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79790139
PAW double counting = 82487.48280151 -82090.88692835
entropy T*S EENTRO = 0.15126316
eigenvalues EBANDS = -5197.54947217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58996952 eV
energy without entropy = -846.74123268 energy(sigma->0) = -846.64039058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1703009E-02 (-0.3400127E-04)
number of electron 560.0000350 magnetization
augmentation part 41.6643685 magnetization
Broyden mixing:
rms(total) = 0.43212E-02 rms(broyden)= 0.43155E-02
rms(prec ) = 0.55318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
4.3681 2.6149 2.0632 1.2976 1.2976 1.1211 1.1211 1.1083 0.7378 0.7378
0.7108 0.4834 0.4834 0.4867 0.4706 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78162.22329409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80617516
PAW double counting = 82502.62029282 -82106.02798256
entropy T*S EENTRO = 0.15155045
eigenvalues EBANDS = -5194.63910438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59167253 eV
energy without entropy = -846.74322298 energy(sigma->0) = -846.64218935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1653309E-02 (-0.1355005E-04)
number of electron 560.0000350 magnetization
augmentation part 41.6638275 magnetization
Broyden mixing:
rms(total) = 0.19380E-02 rms(broyden)= 0.19279E-02
rms(prec ) = 0.26888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
5.6885 2.6328 2.2865 1.8583 1.1184 1.1184 1.0944 1.0944 0.9075 0.9075
0.7053 0.7053 0.4835 0.4835 0.4903 0.4673 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78164.77909722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81198387
PAW double counting = 82510.52717857 -82113.93752517
entropy T*S EENTRO = 0.15169460
eigenvalues EBANDS = -5192.08825057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59332584 eV
energy without entropy = -846.74502044 energy(sigma->0) = -846.64389071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.9633216E-03 (-0.5798251E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6638028 magnetization
Broyden mixing:
rms(total) = 0.12362E-02 rms(broyden)= 0.12311E-02
rms(prec ) = 0.17008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
6.4895 2.8525 2.5512 1.4663 1.4663 1.3422 1.0385 1.0385 1.0386 0.8351
0.8351 0.7083 0.7083 0.2154 0.4837 0.4837 0.4930 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78166.36931312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81304241
PAW double counting = 82517.38032828 -82120.79204648
entropy T*S EENTRO = 0.15158793
eigenvalues EBANDS = -5190.49857826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59428916 eV
energy without entropy = -846.74587709 energy(sigma->0) = -846.64481847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4062507E-03 (-0.3396851E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6639283 magnetization
Broyden mixing:
rms(total) = 0.13357E-02 rms(broyden)= 0.13274E-02
rms(prec ) = 0.17242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
6.8955 3.0106 2.5732 1.7207 1.7207 1.1204 1.1204 1.1368 1.1368 0.9117
0.9117 0.7282 0.7282 0.7696 0.2154 0.4836 0.4836 0.4902 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78166.75766244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81029218
PAW double counting = 82521.66032472 -82125.07284437
entropy T*S EENTRO = 0.15146901
eigenvalues EBANDS = -5190.10696458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59469541 eV
energy without entropy = -846.74616442 energy(sigma->0) = -846.64518508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.2352479E-03 (-0.2115407E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6640430 magnetization
Broyden mixing:
rms(total) = 0.68569E-03 rms(broyden)= 0.68380E-03
rms(prec ) = 0.85162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
7.3317 3.0741 2.4721 2.2736 1.3793 1.3793 1.0514 1.0514 1.0370 1.0370
0.9369 0.9369 0.7357 0.7357 0.7705 0.2154 0.4836 0.4836 0.4906 0.4677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78166.96394421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80949242
PAW double counting = 82519.57078213 -82122.98298323
entropy T*S EENTRO = 0.15148775
eigenvalues EBANDS = -5189.90045559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59493066 eV
energy without entropy = -846.74641841 energy(sigma->0) = -846.64542658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8028002E-04 (-0.8201929E-06)
number of electron 560.0000350 magnetization
augmentation part 41.6640585 magnetization
Broyden mixing:
rms(total) = 0.48407E-03 rms(broyden)= 0.47942E-03
rms(prec ) = 0.59327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
7.4613 3.3252 2.4834 2.2058 1.8882 1.1653 1.1653 1.1299 1.1299 1.0663
1.0663 0.8386 0.8386 0.7975 0.7430 0.7430 0.2154 0.4836 0.4836 0.4900
0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78166.98569132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80948979
PAW double counting = 82517.38472352 -82120.79670100
entropy T*S EENTRO = 0.15140842
eigenvalues EBANDS = -5189.87893042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59501094 eV
energy without entropy = -846.74641936 energy(sigma->0) = -846.64548041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5191139E-04 (-0.5606591E-06)
number of electron 560.0000350 magnetization
augmentation part 41.6640109 magnetization
Broyden mixing:
rms(total) = 0.29719E-03 rms(broyden)= 0.29443E-03
rms(prec ) = 0.37247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
7.8111 3.8699 2.5821 2.3095 2.3095 1.3418 1.3418 1.0642 1.0642 1.0537
1.0537 0.8438 0.8438 0.8150 0.8150 0.7483 0.7483 0.2154 0.4836 0.4836
0.4899 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78166.97999310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80966694
PAW double counting = 82517.21707251 -82120.62900010
entropy T*S EENTRO = 0.15133219
eigenvalues EBANDS = -5189.88483136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59506285 eV
energy without entropy = -846.74639504 energy(sigma->0) = -846.64550691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2159071E-04 (-0.3263559E-06)
number of electron 560.0000350 magnetization
augmentation part 41.6640123 magnetization
Broyden mixing:
rms(total) = 0.25133E-03 rms(broyden)= 0.25104E-03
rms(prec ) = 0.30188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
7.8084 4.0678 2.5850 2.5850 2.1159 1.3481 1.3481 1.0513 1.0513 1.0598
1.0598 0.8923 0.8923 0.8134 0.8134 0.7523 0.7523 0.2154 0.6901 0.4836
0.4836 0.4900 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78166.99916871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80985681
PAW double counting = 82517.10709244 -82120.51887831
entropy T*S EENTRO = 0.15130814
eigenvalues EBANDS = -5189.86598489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59508444 eV
energy without entropy = -846.74639258 energy(sigma->0) = -846.64552049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3563553E-05 (-0.9742754E-07)
number of electron 560.0000350 magnetization
augmentation part 41.6640123 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.00351908
-Hartree energ DENC = -78166.99802896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80993652
PAW double counting = 82516.78982659 -82120.20158155
entropy T*S EENTRO = 0.15130755
eigenvalues EBANDS = -5189.86723822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59508800 eV
energy without entropy = -846.74639555 energy(sigma->0) = -846.64552385
--------------------------------------------------------------------------------------------------------
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 -90.0915 2 -90.1098 3 -90.1399 4 -89.9236 5 -89.9634
6 -90.1070 7 -90.2671 8 -90.0473 9 -90.0651 10 -89.6201
11 -89.9230 12 -90.2110 13 -90.1046 14 -90.0094 15 -90.2137
16 -90.0717 17 -90.9476 18 -89.9274 19 -90.1780 20 -90.0771
21 -90.2433 22 -90.0087 23 -90.0002 24 -90.5298 25 -89.9283
26 -90.3287 27 -90.0884 28 -91.0644 29 -90.6405 30 -90.4039
31 -90.1246 32 -75.4779 33 -76.0773 34 -75.9859 35 -76.0258
36 -76.4722 37 -75.9458 38 -75.9808 39 -75.6504 40 -75.9892
41 -76.1201 42 -76.0105 43 -75.7431 44 -75.9708 45 -76.2403
46 -75.9467 47 -76.4807 48 -75.4607 49 -75.9351 50 -75.9404
51 -75.8244 52 -76.4589 53 -76.0633 54 -75.9975 55 -76.1168
56 -75.9967 57 -76.0904 58 -76.0065 59 -76.1507 60 -75.9412
61 -75.9147 62 -76.3304 63 -75.4669 64 -76.2513 65 -75.9492
66 -76.6905 67 -76.5054 68 -76.1946 69 -75.9520 70 -76.3835
71 -76.0103 72 -76.1839 73 -76.0035 74 -76.3288 75 -76.0103
76 -76.5057 77 -76.0600 78 -76.2005 79 -75.4651 80 -75.8702
81 -75.9315 82 -76.3795 83 -76.5103 84 -75.9835 85 -75.9803
86 -76.7033 87 -76.0202 88 -76.3141 89 -76.0162 90 -76.2254
91 -75.9484 92 -76.0017 93 -75.9591 94 -75.7612 95 -76.2257
96 -76.2054 97 -76.1502 98 -76.1311 99 -75.7385 100 -75.7899
101 -75.9486 102 -38.9576 103 -40.7030 104 -38.9709 105 -40.6818
106 -38.9400 107 -40.7305 108 -38.9584 109 -40.7365 110 -40.2018
111 -40.2150 112 -40.4138 113 -39.9879 114 -39.7578 115 -40.1291
116 -40.2457 117 -40.0363
E-fermi : -2.3080 XC(G=0): -6.1315 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1905 2.00000
2 -21.6801 2.00000
3 -21.6195 2.00000
4 -21.5234 2.00000
5 -21.4901 2.00000
6 -21.3726 2.00000
7 -21.3672 2.00000
8 -21.3488 2.00000
9 -21.3179 2.00000
10 -21.2756 2.00000
11 -21.2678 2.00000
12 -21.2510 2.00000
13 -21.1703 2.00000
14 -21.1118 2.00000
15 -21.0022 2.00000
16 -20.9591 2.00000
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27 -20.4398 2.00000
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35 -20.1463 2.00000
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55 -19.6684 2.00000
56 -19.6650 2.00000
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60 -19.6376 2.00000
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67 -19.5573 2.00000
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91 -9.5585 2.00000
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94 -8.9012 2.00000
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99 -8.6154 2.00000
100 -8.5674 2.00000
101 -8.5365 2.00000
102 -8.4994 2.00000
103 -8.4037 2.00000
104 -8.3414 2.00000
105 -8.2933 2.00000
106 -8.2264 2.00000
107 -8.1497 2.00000
108 -8.1118 2.00000
109 -8.0286 2.00000
110 -8.0201 2.00000
111 -8.0073 2.00000
112 -7.9899 2.00000
113 -7.8967 2.00000
114 -7.8813 2.00000
115 -7.8686 2.00000
116 -7.8268 2.00000
117 -7.8166 2.00000
118 -7.8008 2.00000
119 -7.7421 2.00000
120 -7.7151 2.00000
121 -7.6896 2.00000
122 -7.6424 2.00000
123 -7.6401 2.00000
124 -7.6025 2.00000
125 -7.5525 2.00000
126 -7.5289 2.00000
127 -7.5073 2.00000
128 -7.4764 2.00000
129 -7.4534 2.00000
130 -7.4223 2.00000
131 -7.3972 2.00000
132 -7.3920 2.00000
133 -7.3396 2.00000
134 -7.3301 2.00000
135 -7.3281 2.00000
136 -7.2342 2.00000
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138 -7.1638 2.00000
139 -6.9552 2.00000
140 -6.8573 2.00000
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144 -5.8092 2.00000
145 -5.7416 2.00000
146 -5.6638 2.00000
147 -5.6537 2.00000
148 -5.5776 2.00000
149 -5.4920 2.00000
150 -5.4630 2.00000
151 -5.4159 2.00000
152 -5.4020 2.00000
153 -5.3806 2.00000
154 -5.3466 2.00000
155 -5.3314 2.00000
156 -5.2836 2.00000
157 -5.2682 2.00000
158 -5.2659 2.00000
159 -5.2407 2.00000
160 -5.2093 2.00000
161 -5.1855 2.00000
162 -5.1482 2.00000
163 -5.1334 2.00000
164 -5.1224 2.00000
165 -5.1061 2.00000
166 -5.0810 2.00000
167 -5.0262 2.00000
168 -4.9911 2.00000
169 -4.9570 2.00000
170 -4.9271 2.00000
171 -4.9033 2.00000
172 -4.8831 2.00000
173 -4.8743 2.00000
174 -4.8317 2.00000
175 -4.8226 2.00000
176 -4.8052 2.00000
177 -4.7786 2.00000
178 -4.7534 2.00000
179 -4.7059 2.00000
180 -4.6944 2.00000
181 -4.6652 2.00000
182 -4.6399 2.00000
183 -4.6335 2.00000
184 -4.6151 2.00000
185 -4.5792 2.00000
186 -4.5579 2.00000
187 -4.5416 2.00000
188 -4.5344 2.00000
189 -4.5309 2.00000
190 -4.5118 2.00000
191 -4.4889 2.00000
192 -4.4376 2.00000
193 -4.4277 2.00000
194 -4.4091 2.00000
195 -4.3950 2.00000
196 -4.3893 2.00000
197 -4.3400 2.00000
198 -4.3307 2.00000
199 -4.3240 2.00000
200 -4.2705 2.00000
201 -4.2411 2.00000
202 -4.2013 2.00000
203 -4.1771 2.00000
204 -4.1549 2.00000
205 -4.1404 2.00000
206 -4.1234 2.00000
207 -4.1086 2.00000
208 -4.0751 2.00000
209 -4.0590 2.00000
210 -4.0394 2.00000
211 -4.0292 2.00000
212 -4.0119 2.00000
213 -3.9707 2.00000
214 -3.9030 2.00000
215 -3.8781 2.00000
216 -3.8607 2.00000
217 -3.8350 2.00000
218 -3.8064 2.00000
219 -3.7772 2.00000
220 -3.7689 2.00000
221 -3.7594 2.00000
222 -3.7266 2.00000
223 -3.7028 2.00000
224 -3.6822 2.00000
225 -3.6558 2.00000
226 -3.6214 2.00000
227 -3.6087 2.00000
228 -3.5874 2.00000
229 -3.5801 2.00000
230 -3.5697 2.00000
231 -3.5580 2.00000
232 -3.5478 2.00000
233 -3.5345 2.00000
234 -3.4795 2.00000
235 -3.4716 2.00000
236 -3.4214 2.00000
237 -3.4093 2.00000
238 -3.4005 2.00000
239 -3.3758 2.00000
240 -3.3655 2.00000
241 -3.3570 2.00000
242 -3.3116 2.00000
243 -3.2953 2.00000
244 -3.2731 2.00000
245 -3.2447 2.00000
246 -3.2090 2.00000
247 -3.1864 2.00000
248 -3.1637 2.00000
249 -3.1537 2.00000
250 -3.1473 2.00000
251 -3.1202 2.00000
252 -3.1014 2.00000
253 -3.0801 2.00000
254 -3.0465 2.00000
255 -3.0192 2.00001
256 -3.0017 2.00001
257 -2.9940 2.00001
258 -2.9621 2.00004
259 -2.9591 2.00004
260 -2.9406 2.00007
261 -2.9290 2.00010
262 -2.9003 2.00023
263 -2.8815 2.00038
264 -2.8563 2.00074
265 -2.8478 2.00091
266 -2.8003 2.00275
267 -2.7525 2.00731
268 -2.7335 2.01037
269 -2.6936 2.02004
270 -2.6627 2.03098
271 -2.6565 2.03348
272 -2.6029 2.05757
273 -2.5535 2.07091
274 -2.5470 2.07063
275 -2.5062 2.04832
276 -2.4910 2.02768
277 -2.4589 1.95495
278 -2.4332 1.86239
279 -2.4062 1.73027
280 -2.3979 1.68198
281 2.7014 -0.00000
282 3.1079 0.00000
283 3.6535 0.00000
284 4.0484 0.00000
285 4.3631 0.00000
286 4.3812 0.00000
287 4.4701 0.00000
288 4.5789 0.00000
289 4.6652 0.00000
290 4.8588 0.00000
291 4.9944 0.00000
292 5.0734 0.00000
293 5.1015 0.00000
294 5.2558 0.00000
295 5.2957 0.00000
296 5.3487 0.00000
297 5.3964 0.00000
298 5.4543 0.00000
299 5.5132 0.00000
300 5.5571 0.00000
301 5.5791 0.00000
302 5.7393 0.00000
303 5.7878 0.00000
304 5.8274 0.00000
305 5.8886 0.00000
306 5.9607 0.00000
307 6.0311 0.00000
308 6.1287 0.00000
309 6.1516 0.00000
310 6.2360 0.00000
311 6.2419 0.00000
312 6.2771 0.00000
313 6.3325 0.00000
314 6.3798 0.00000
315 6.4288 0.00000
316 6.4390 0.00000
317 6.4754 0.00000
318 6.4992 0.00000
319 6.5486 0.00000
320 6.5715 0.00000
321 6.6176 0.00000
322 6.6266 0.00000
323 6.6404 0.00000
324 6.7104 0.00000
325 6.7299 0.00000
326 6.7830 0.00000
327 6.7957 0.00000
328 6.8231 0.00000
329 6.8571 0.00000
330 6.8959 0.00000
331 6.9217 0.00000
332 6.9459 0.00000
333 6.9588 0.00000
334 7.0073 0.00000
335 7.0234 0.00000
336 7.0751 0.00000
337 7.1052 0.00000
338 7.1228 0.00000
339 7.1363 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1712 2.00000
2 -21.7165 2.00000
3 -21.5843 2.00000
4 -21.5279 2.00000
5 -21.4586 2.00000
6 -21.4409 2.00000
7 -21.4013 2.00000
8 -21.3370 2.00000
9 -21.2711 2.00000
10 -21.2600 2.00000
11 -21.2347 2.00000
12 -21.1887 2.00000
13 -21.1512 2.00000
14 -21.1369 2.00000
15 -21.1212 2.00000
16 -21.0760 2.00000
17 -21.0225 2.00000
18 -20.9718 2.00000
19 -20.7888 2.00000
20 -20.7736 2.00000
21 -20.7403 2.00000
22 -20.7152 2.00000
23 -20.6556 2.00000
24 -20.6165 2.00000
25 -20.4949 2.00000
26 -20.4771 2.00000
27 -20.4464 2.00000
28 -20.4246 2.00000
29 -20.4081 2.00000
30 -20.3669 2.00000
31 -20.2688 2.00000
32 -20.2352 2.00000
33 -20.1772 2.00000
34 -20.1596 2.00000
35 -20.1540 2.00000
36 -20.1438 2.00000
37 -20.1170 2.00000
38 -20.0580 2.00000
39 -20.0244 2.00000
40 -20.0126 2.00000
41 -19.9691 2.00000
42 -19.9330 2.00000
43 -19.9076 2.00000
44 -19.8858 2.00000
45 -19.8635 2.00000
46 -19.8507 2.00000
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soft charge-density along one line, spin component 1
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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 57549.51885 57690.69676-69085.40113 29.32906 287.76780 -219.61551
Hartree 67683.31357 67421.58453-56937.94817 36.51346 280.45108 -105.13067
E(xc) -2611.25363 -2609.17008 -2610.94318 0.89529 -0.08011 -0.50752
Local ************************118131.14057 -40.79540 -569.72231 284.74579
n-local -802.07977 -794.25422 -778.01420 -8.76895 -1.15772 -2.08107
augment 337.16274 330.68956 328.79570 -0.49677 0.25823 2.70309
Kinetic 10563.48759 10459.53064 10427.35302 -10.03220 2.76310 40.95378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3826588 -25.1292111 -41.4201920 6.6444867 0.2800703 1.0678847
in kB -11.0792314 -18.0991042 -29.8325469 4.7856360 0.2017183 0.7691350
external PRESSURE = -19.6702941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.123E+02 0.113E+03 -.338E+03 0.200E+01 -.128E+03 0.319E+03 0.103E+02 0.151E+02 0.190E+02 -.147E-03 -.276E-04 -.459E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.251E-04 -.431E-03 0.813E-03
-.774E+02 -.454E+02 0.116E+03 0.955E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.471E-03 -.501E-04 -.224E-03
-.327E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.195E-03 0.204E-04 0.966E-03
-.631E+02 -.105E+03 -.482E+03 0.714E+02 0.130E+03 0.477E+03 -.826E+01 -.243E+02 0.533E+01 -.374E-03 -.406E-03 -.415E-03
-.772E-01 0.700E+02 0.696E+03 0.497E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.534E-03 -.353E-03 0.898E-03
0.859E+01 0.615E+02 -.124E+03 -.128E+02 -.772E+02 0.110E+03 0.535E+01 0.154E+02 0.123E+02 -.505E-03 -.129E-03 -.250E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.391E-03 -.210E-03 0.147E-02
-.234E+01 -.146E+03 -.322E+03 -.481E+01 0.168E+03 0.336E+03 0.715E+01 -.211E+02 -.140E+02 0.199E-05 -.111E-03 -.657E-03
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.848E-03 -.252E-05 0.382E-03
0.228E+02 0.222E+03 -.892E+03 -.291E+02 -.246E+03 0.907E+03 0.630E+01 0.240E+02 -.148E+02 0.146E-03 0.227E-03 -.352E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 -.114E-03 0.132E-04 0.230E-03
0.807E+02 0.119E+03 -.992E+03 -.933E+02 -.122E+03 0.102E+04 0.127E+02 0.267E+01 -.289E+02 0.163E-03 0.263E-03 -.173E-04
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.379E-03 -.141E-03 0.149E-02
0.445E+02 -.573E+02 -.112E+03 -.556E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.338E-05 0.234E-04 -.599E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.183E-03 0.158E-03 0.119E-02
0.113E+02 0.365E+01 -.491E+03 -.127E+02 -.183E+02 0.481E+03 0.137E+01 0.146E+02 0.106E+02 -.387E-03 0.937E-04 -.573E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.893E-04 0.687E-03 0.985E-03
-.606E+02 -.363E+02 0.810E+02 0.756E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.469E-03 0.138E-03 -.259E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.186E-03 0.535E-04 0.579E-03
-.107E+03 0.606E+02 -.644E+03 0.126E+03 -.684E+02 0.651E+03 -.185E+02 0.782E+01 -.762E+01 -.439E-03 0.319E-03 -.492E-03
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.626E-03 0.441E-03 0.744E-03
0.483E+02 0.639E+02 -.180E+03 -.623E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.529E-03 0.154E-03 -.423E-03
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.287E-03 0.196E-03 0.121E-02
0.277E+02 0.170E+02 -.389E+03 -.379E+02 -.104E+02 0.401E+03 0.102E+02 -.663E+01 -.122E+02 -.975E-04 0.164E-03 -.638E-03
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.656E-03 -.362E-04 0.371E-03
0.882E+02 -.114E+03 -.652E+03 -.108E+03 0.114E+03 0.632E+03 0.195E+02 -.211E+00 0.195E+02 0.365E-03 -.272E-03 -.342E-03
-.235E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.225E-03 0.121E-03 0.326E-03
0.212E+02 -.124E+03 -.862E+03 0.661E+01 0.102E+03 0.862E+03 -.279E+02 0.213E+02 -.309E+00 0.438E-04 -.161E-03 0.152E-03
0.855E+02 0.923E+02 -.918E+03 -.945E+02 -.961E+02 0.932E+03 0.901E+01 0.376E+01 -.141E+02 0.108E-03 -.477E-03 0.248E-03
0.142E+02 -.237E+02 -.509E+03 -.349E+02 0.503E+02 0.502E+03 0.208E+02 -.266E+02 0.690E+01 0.434E-03 -.357E-03 -.496E-03
-.778E+02 -.169E+03 -.945E+03 0.106E+03 0.163E+03 0.971E+03 -.286E+02 0.598E+01 -.256E+02 -.263E-03 0.818E-04 -.342E-03
-.119E+03 0.635E+01 -.920E+03 0.142E+03 0.245E+02 0.930E+03 -.229E+02 -.309E+02 -.103E+02 -.197E-03 -.404E-03 0.445E-03
0.719E+02 -.146E+03 -.680E+03 -.837E+02 0.168E+03 0.653E+03 0.119E+02 -.220E+02 0.269E+02 -.301E-03 -.201E-03 -.165E-03
-.111E+03 0.108E+03 -.920E+03 0.108E+03 -.144E+03 0.932E+03 0.290E+01 0.367E+02 -.115E+02 0.286E-03 -.560E-03 0.273E-03
0.152E+03 -.136E+03 -.846E+03 -.183E+03 0.156E+03 0.829E+03 0.306E+02 -.205E+02 0.168E+02 -.310E-04 -.613E-03 0.263E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.716E-04 -.293E-04 0.801E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.672E-05 -.115E-03 0.302E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.504E-04 0.231E-04 0.147E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.453E-05 0.143E-03 0.431E-05
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.624E-04 -.380E-04 0.139E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.471E-04 -.115E-03 0.302E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.311E-04 0.116E-03 0.245E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.428E-04 0.130E-03 0.474E-04
-.276E+02 0.399E+02 -.283E+02 0.329E+02 -.432E+02 0.236E+02 -.528E+01 0.337E+01 0.465E+01 0.505E-04 -.350E-04 -.131E-03
0.452E+02 0.542E+02 -.941E+02 -.509E+02 -.588E+02 0.907E+02 0.574E+01 0.462E+01 0.341E+01 -.348E-04 0.898E-04 -.555E-04
0.497E+02 -.741E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.452E+00 0.272E-04 -.134E-05 -.489E-04
-.257E+02 0.745E+02 -.160E+03 0.279E+02 -.822E+02 0.160E+03 -.219E+01 0.779E+01 -.318E+00 -.373E-04 0.450E-04 0.569E-04
0.229E+02 -.643E+01 -.193E+03 -.272E+02 0.402E+01 0.200E+03 0.430E+01 0.242E+01 -.637E+01 -.821E-04 -.866E-04 0.503E-04
-.759E+02 -.539E+02 -.162E+03 0.820E+02 0.595E+02 0.164E+03 -.611E+01 -.552E+01 -.127E+01 0.682E-04 -.798E-04 0.328E-04
-.662E+01 -.440E+01 -.195E+03 0.875E+01 0.358E+01 0.203E+03 -.213E+01 0.811E+00 -.790E+01 -.411E-04 -.965E-04 -.844E-04
0.354E+02 -.762E+02 -.203E+03 -.375E+02 0.813E+02 0.210E+03 0.215E+01 -.515E+01 -.629E+01 -.147E-04 0.325E-04 0.126E-03
-----------------------------------------------------------------------------------------------
-.922E+02 -.850E+02 0.475E+02 0.391E-12 -.853E-13 0.853E-13 0.922E+02 0.850E+02 -.475E+02 0.181E-02 -.250E-02 0.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.040176 0.018071 0.034043
3.58065 1.22216 7.20237 -0.056115 -0.052417 0.029589
2.95978 0.87654 14.27887 -0.051962 -0.002645 -0.007191
0.91763 3.88766 3.51309 -0.024462 -0.007979 0.093797
0.84938 3.73618 10.84339 -0.220100 0.284808 -0.641224
3.36384 3.62790 5.36278 0.018827 0.007143 0.077397
3.31782 3.41989 12.58610 0.027166 0.024811 -0.018357
1.19462 6.16473 8.95528 -0.034577 -0.145546 0.109873
3.63807 6.09720 7.19090 0.027815 0.019620 0.110279
3.07673 5.83422 14.37699 -0.002261 0.023089 -0.023782
1.04515 8.74535 3.44062 0.021961 -0.006338 0.100747
0.79931 8.55019 10.86674 0.176522 -0.024012 -0.074069
3.44327 8.50887 5.35962 -0.006180 -0.042046 0.109187
3.30224 8.20706 12.61625 -0.043463 -0.020248 0.026841
6.02722 1.70194 9.06670 0.055127 -0.089539 -0.214406
8.41137 0.97806 7.22696 0.065249 0.004660 0.015394
7.90583 1.20090 14.45954 0.030619 -0.006103 -0.036317
5.75312 3.60997 3.48643 0.011792 0.015495 0.093875
5.78579 4.15253 10.80634 -0.186102 0.877785 -0.306731
8.19149 3.40094 5.38287 0.023931 0.004296 0.093813
8.10359 3.45114 12.56345 -0.027683 -0.025345 -0.036589
6.09912 6.62892 9.02959 -0.065837 -0.057660 0.131082
8.47371 5.90592 7.15372 -0.011678 0.034221 0.088973
7.93966 6.41904 15.31312 -0.030313 -0.043497 -0.000308
5.82431 8.48726 3.46446 -0.003376 0.014337 0.094208
5.68854 9.02657 10.85883 0.369883 -0.649603 0.542176
8.28989 8.29991 5.31138 0.006575 -0.008106 0.134966
8.12828 8.34743 12.77779 -0.014704 0.036010 -0.019396
9.39404 3.79685 15.24159 0.031897 0.009738 0.002983
5.29234 2.13385 15.30970 -0.002372 0.079793 0.119503
6.09662 4.71618 16.92128 0.025674 -0.032654 -0.015749
0.63546 0.18203 2.42785 -0.013456 -0.007465 -0.033573
0.73207 0.31376 10.27931 -0.125853 0.028555 -0.119615
2.87554 2.37976 6.29488 -0.006702 0.044311 -0.025168
2.98429 1.84287 12.95355 0.008995 0.004206 -0.011352
1.44258 2.65182 2.52740 0.006916 0.005363 -0.044025
1.45982 2.72874 9.72879 -0.024450 -0.075287 -0.038683
4.01271 4.80434 6.28263 0.006630 -0.111736 -0.062220
3.43753 4.31385 13.94655 -0.004755 0.005011 0.024269
4.47080 3.04400 4.31939 0.060225 -0.022970 -0.055680
4.30768 3.68722 11.26732 -0.521561 -0.671771 1.366573
2.10813 4.27747 4.56105 -0.072752 0.018727 -0.059804
1.86432 3.95732 12.05529 -0.001248 -0.002904 0.006184
2.54297 0.71836 8.35384 0.042880 -0.000042 -0.028912
1.46520 0.73364 14.91996 -0.013591 -0.008533 -0.009835
0.07447 1.44374 7.88135 -0.020004 0.029130 -0.046258
8.72879 2.26586 15.41379 -0.018106 0.004481 0.008606
0.43282 5.10407 2.57692 0.003106 -0.001303 -0.021668
0.62879 5.16990 10.11027 -0.215495 0.101181 -0.315351
2.94232 7.26556 6.29074 -0.024029 0.084685 -0.070917
3.61967 6.70655 13.10275 -0.022572 -0.010195 0.023716
1.55355 7.46494 2.50534 0.000653 -0.013770 -0.035960
1.34154 7.61766 9.66182 -0.024742 0.082290 0.064463
4.04763 9.70253 6.29233 0.016930 -0.064892 -0.047774
3.62522 9.20007 13.86689 0.012705 -0.047381 -0.014448
4.58206 7.92083 4.35471 0.066651 0.007025 -0.047999
4.22387 8.51366 11.33720 0.438318 0.312555 -0.567001
2.21342 9.14452 4.50882 -0.072310 0.020152 -0.060498
1.75383 8.47066 12.18148 0.048800 0.020109 0.026943
2.63791 5.65983 8.40368 0.019659 0.019752 -0.054649
0.21787 6.29261 7.66720 0.005560 0.044526 -0.052935
9.09177 5.32187 15.86810 -0.019834 0.027132 -0.000687
5.37499 9.65934 2.45523 0.032418 -0.019962 -0.030823
5.54627 0.81586 10.35004 0.081956 -0.044201 0.235887
7.90330 1.93310 6.01566 -0.023212 0.066892 -0.034715
7.60428 1.95829 13.03050 0.003298 0.027877 0.008349
6.27660 2.34148 2.54339 -0.003088 -0.009257 -0.037337
6.35765 3.19769 9.61702 0.057542 -0.048218 0.192926
8.50401 4.36893 6.64983 -0.002382 -0.109526 -0.089601
8.90930 4.19752 13.73592 0.003185 0.023847 0.016659
9.43985 3.24281 4.36181 0.097234 -0.017591 -0.078425
9.16057 3.21527 11.41894 1.107554 -0.288378 -1.735172
6.91752 3.98328 4.56456 -0.073388 0.020912 -0.056423
6.81777 4.26367 12.05921 0.006008 -0.003817 0.005928
7.33201 0.98390 8.43668 -0.097842 0.030913 0.058513
6.49900 0.97114 15.28410 -0.026821 -0.010169 0.001365
4.89063 1.84584 7.92346 0.035095 0.016005 0.046721
3.83372 1.45165 15.54170 0.044493 0.026031 0.026059
5.33828 4.79881 2.48351 0.016514 0.010010 -0.050624
5.66636 5.67604 10.26968 -0.180629 0.022912 -0.319887
7.98832 6.81285 5.89714 -0.018580 0.074496 -0.069337
8.00994 7.01316 13.75845 0.017715 -0.007324 -0.006613
6.31671 7.20436 2.52549 0.008232 -0.000517 -0.032369
6.25662 8.12866 9.63391 -0.013677 0.112020 -0.057633
8.60621 9.23844 6.60336 0.005986 -0.079512 -0.066314
8.60412 9.53996 13.91597 0.026847 0.022135 0.005564
9.53717 8.16664 4.29089 0.095545 -0.003861 -0.076311
9.06503 8.10797 11.39279 -0.932189 0.200879 1.958049
7.01990 8.89665 4.49628 -0.082929 0.052938 -0.079796
6.69418 8.85716 12.17167 -0.005677 0.000057 -0.011334
7.50172 6.09504 8.43550 0.007650 -0.018551 -0.034356
6.55189 5.58796 15.58756 0.024864 0.018602 0.062785
5.00684 6.67406 7.83667 -0.035451 0.013605 -0.086971
3.89197 6.02862 15.76815 -0.032475 0.085163 0.056378
5.47935 3.28692 16.42152 -0.024293 -0.070117 -0.069185
5.29369 2.71287 13.76601 -0.016451 0.006974 -0.001208
8.12502 7.64243 16.39132 0.009039 0.008846 0.021608
1.17922 3.57044 15.73539 -0.007066 -0.016100 -0.002039
1.52814 6.33839 14.55230 0.023324 -0.006960 -0.002907
7.39718 4.23826 17.82571 0.052855 -0.032258 0.026392
5.10572 5.54934 17.94938 0.077738 -0.046429 0.072033
0.94317 1.12583 2.52410 -0.000711 -0.005117 0.006037
1.88421 2.93589 1.71068 0.006969 -0.012314 0.020172
0.87289 5.99837 2.57787 -0.000313 -0.008001 0.011498
1.98471 7.71363 1.67129 0.001211 -0.009704 0.035023
5.71013 0.85173 2.54231 0.001249 -0.014361 -0.011709
6.65283 2.60701 1.68821 0.002089 -0.006621 0.025745
5.71277 5.72099 2.54868 0.005532 -0.006795 0.008947
6.70632 7.45709 1.67235 0.008030 -0.012017 0.031556
5.97153 2.27428 13.20434 0.017918 0.014701 -0.011873
0.78752 0.17736 14.48610 0.002743 0.008963 0.001787
7.51576 8.39574 16.31124 0.017456 0.015290 0.014166
1.42325 2.62077 15.76001 0.009417 0.018457 -0.000452
1.02621 6.02853 15.33339 -0.021524 0.010672 -0.024613
8.09089 4.90279 17.96354 0.072944 0.008659 0.006366
5.38118 5.43620 18.87649 -0.005012 -0.008581 -0.099114
3.61834 6.63483 16.47301 0.014817 -0.062682 -0.089717
-----------------------------------------------------------------------------------
total drift: -0.020761 -0.019449 0.035558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5950880049 eV
energy without entropy= -846.7463955518 energy(sigma->0) = -846.64552385
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.013
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 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.457 2.008
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 0.428 1.912
29 0.622 0.949 0.467 2.038
30 0.625 0.972 0.492 2.088
31 0.621 0.950 0.469 2.040
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 1.238 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.990 0.007 4.237
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 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 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 1.243 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 2.966 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.240 2.976 0.010 4.227
95 1.228 3.000 0.005 4.233
96 1.247 2.977 0.011 4.235
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.957 0.010 4.213
100 1.245 2.955 0.011 4.210
101 1.247 2.945 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.15 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1079.170
User time (sec): 874.917
System time (sec): 204.254
Elapsed time (sec): 1079.526
Maximum memory used (kb): 946276.
Average memory used (kb): N/A
Minor page faults: 317747
Major page faults: 0
Voluntary context switches: 24708