./iterations/neb0_image09_iter52_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 13:34:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 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 0.317 0.599 0.614- 94 1.62 39 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 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.625 0.484 0.722- 95 1.64 101 1.65 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.373 0.688 0.560- 14 1.61 10 1.64
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 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 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 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.884 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 0.618 0.673- 117 0.98 10 1.62
95 0.561 0.338 0.701- 30 1.61 31 1.64
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.570 0.766- 116 0.97 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 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.805- 101 0.97
117 0.372 0.682 0.703- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303927650 0.089938990 0.609577290
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340718280 0.351287330 0.537204980
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316621220 0.598816560 0.614043530
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339082800 0.841872020 0.538587100
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811538460 0.122984740 0.617040680
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831540160 0.353977590 0.536195670
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814500270 0.658136040 0.653513970
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834125060 0.856505700 0.545395050
0.964029520 0.389239840 0.650514630
0.543338460 0.218951690 0.653451680
0.624748620 0.484055190 0.722109060
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306727160 0.189384590 0.553063670
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353278750 0.442847560 0.595412830
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191332830 0.406158820 0.514627280
0.260968990 0.073721060 0.356579720
0.150529560 0.075481030 0.636878120
0.007642540 0.148162020 0.336411780
0.895712890 0.232057570 0.657893680
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372869620 0.688463430 0.559818690
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372125010 0.944094150 0.591826840
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180270760 0.868298630 0.519932800
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932150210 0.545403010 0.677411180
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780682690 0.200685630 0.556052140
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914427130 0.430487470 0.586264810
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699655350 0.437441070 0.514759720
0.752439570 0.100971920 0.360115750
0.667165190 0.099801990 0.652352240
0.501895550 0.189427200 0.338209490
0.394194720 0.148175320 0.663478220
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822320900 0.719369720 0.587171500
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883549040 0.978907730 0.593884430
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686964910 0.908870970 0.519524630
0.769855280 0.625497020 0.360065400
0.671988350 0.573278190 0.665234050
0.513820880 0.684917630 0.334504850
0.399194490 0.618275390 0.673298490
0.561170590 0.337538740 0.700633920
0.543787730 0.278147780 0.587493770
0.833090230 0.783707020 0.699565590
0.120819400 0.365840640 0.671719460
0.157570530 0.650541810 0.621467740
0.758674310 0.434549580 0.760835590
0.524356490 0.570147830 0.765904110
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
0.613252740 0.232944760 0.563500760
0.081199870 0.018252650 0.618335230
0.770673650 0.861042570 0.695891890
0.145957410 0.268377460 0.672688450
0.105759960 0.618373050 0.654638620
0.829585550 0.503294510 0.766709670
0.551653230 0.557974230 0.805421620
0.371517970 0.682026400 0.703315620
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
0.30392765 0.08993899 0.60957729
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34071828 0.35128733 0.53720498
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31662122 0.59881656 0.61404353
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33908280 0.84187202 0.53858710
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81153846 0.12298474 0.61704068
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83154016 0.35397759 0.53619567
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81450027 0.65813604 0.65351397
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83412506 0.85650570 0.54539505
0.96402952 0.38923984 0.65051463
0.54333846 0.21895169 0.65345168
0.62474862 0.48405519 0.72210906
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30672716 0.18938459 0.55306367
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35327875 0.44284756 0.59541283
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19133283 0.40615882 0.51462728
0.26096899 0.07372106 0.35657972
0.15052956 0.07548103 0.63687812
0.00764254 0.14816202 0.33641178
0.89571289 0.23205757 0.65789368
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37286962 0.68846343 0.55981869
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37212501 0.94409415 0.59182684
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18027076 0.86829863 0.51993280
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93215021 0.54540301 0.67741118
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78068269 0.20068563 0.55605214
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91442713 0.43048747 0.58626481
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965535 0.43744107 0.51475972
0.75243957 0.10097192 0.36011575
0.66716519 0.09980199 0.65235224
0.50189555 0.18942720 0.33820949
0.39419472 0.14817532 0.66347822
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82232090 0.71936972 0.58717150
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88354904 0.97890773 0.59388443
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68696491 0.90887097 0.51952463
0.76985528 0.62549702 0.36006540
0.67198835 0.57327819 0.66523405
0.51382088 0.68491763 0.33450485
0.39919449 0.61827539 0.67329849
0.56117059 0.33753874 0.70063392
0.54378773 0.27814778 0.58749377
0.83309023 0.78370702 0.69956559
0.12081940 0.36584064 0.67171946
0.15757053 0.65054181 0.62146774
0.75867431 0.43454958 0.76083559
0.52435649 0.57014783 0.76590411
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
0.61325274 0.23294476 0.56350076
0.08119987 0.01825265 0.61833523
0.77067365 0.86104257 0.69589189
0.14595741 0.26837746 0.67268845
0.10575996 0.61837305 0.65463862
0.82958555 0.50329451 0.76670967
0.55165323 0.55797423 0.80542162
0.37151797 0.68202640 0.70331562
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96156828 0.87639430 14.28098169
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32006795 3.42305616 12.58546637
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08525849 5.83506018 14.38561533
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30413131 8.20347036 12.61784623
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90789045 1.19840266 14.45583160
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10279341 3.44927091 12.56182057
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93675127 6.41308818 15.31031616
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12798150 8.34606562 12.77734070
9.39381213 3.79287756 15.24004859
5.29446382 2.13353533 15.30885685
6.08775047 4.71678867 16.91733998
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98884760 1.84542405 12.95699868
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44246119 4.31524834 13.94914125
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86440832 3.95774151 12.05652324
2.54296535 0.71836160 8.35383557
1.46680820 0.73551131 14.92057679
0.07447136 1.44373813 7.88134753
8.72811303 2.26124322 15.41292261
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63336090 6.70860797 13.11525313
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62610518 9.19955551 13.86512982
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75661597 8.46097971 12.18081926
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08316993 5.31458146 15.87017235
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60722195 1.95554500 13.02701160
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91047057 4.19480766 13.73482436
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81766562 4.26256577 12.05962600
7.33201195 0.98390270 8.43667655
6.50107110 0.97250253 15.28309953
4.89063085 1.84583925 7.92346370
3.84115949 1.44386773 15.54375543
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01295799 7.00976875 13.75606601
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60958458 9.53879017 13.91333438
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69400591 8.85632957 12.17125678
7.50171620 6.09504312 8.43549697
6.54806952 5.58620613 15.58489045
5.00683508 6.67405656 7.83667258
3.88987885 6.02467325 15.77382157
5.46822580 3.28908549 16.41422727
5.29884165 2.71036098 13.76361605
8.11789779 7.63669199 16.38919878
1.17730290 3.56486827 15.73682856
1.53541767 6.33908757 14.55954734
7.39276525 4.23439016 17.82461274
5.10949743 5.55570290 17.94335640
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
5.97573094 2.26988828 13.20151549
0.79123752 0.17785966 14.48615990
7.50969066 8.39027434 16.30313251
1.42225571 2.61515585 15.75952975
1.03055889 6.02562488 15.33666411
8.08374707 4.90426276 17.96222880
5.37548560 5.43707945 18.86915998
3.62018999 6.64588349 16.47705328
--------------------------------------------------------------------------------------------------------
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 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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 1354
Maximum index for augmentation-charges 1356 (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) : 0.4236643E+04 (-0.2386324E+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 = 46161.81689055
-Hartree energ DENC = -76267.33049567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92658725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01282831
eigenvalues EBANDS = -1930.84298058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.64274627 eV
energy without entropy = 4236.62991796 energy(sigma->0) = 4236.63847016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664396E+04 (-0.4564336E+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 = 46161.81689055
-Hartree energ DENC = -76267.33049567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92658725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01022452
eigenvalues EBANDS = -6595.23611325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.75299020 eV
energy without entropy = -427.76321472 energy(sigma->0) = -427.75639837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151897E+03 (-0.5130161E+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 = 46161.81689055
-Hartree energ DENC = -76267.33049567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92658725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18232418
eigenvalues EBANDS = -7110.59787951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.94265679 eV
energy without entropy = -943.12498097 energy(sigma->0) = -943.00343152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229857E+02 (-0.1225341E+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 = 46161.81689055
-Hartree energ DENC = -76267.33049567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92658725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18688452
eigenvalues EBANDS = -7122.90100515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.24122209 eV
energy without entropy = -955.42810661 energy(sigma->0) = -955.30351693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4042836E+00 (-0.4037501E+00)
number of electron 560.0000447 magnetization
augmentation part 51.8790166 magnetization
Broyden mixing:
rms(total) = 0.81268E+01 rms(broyden)= 0.81211E+01
rms(prec ) = 0.84393E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -76267.33049567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92658725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18662890
eigenvalues EBANDS = -7123.30503316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64550572 eV
energy without entropy = -955.83213462 energy(sigma->0) = -955.70771536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079894E+03 (-0.4714323E+02)
number of electron 560.0000373 magnetization
augmentation part 42.2403132 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -77592.71021264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77816638
PAW double counting = 45913.40590894 -45516.77463626
entropy T*S EENTRO = 0.06618903
eigenvalues EBANDS = -5749.95560425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65612726 eV
energy without entropy = -847.72231629 energy(sigma->0) = -847.67819027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5829976E+00 (-0.1469807E+01)
number of electron 560.0000371 magnetization
augmentation part 41.5581882 magnetization
Broyden mixing:
rms(total) = 0.14782E+01 rms(broyden)= 0.14779E+01
rms(prec ) = 0.15084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2850 1.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -77811.81736431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92713169
PAW double counting = 65545.79972362 -65148.84818038
entropy T*S EENTRO = 0.10728011
eigenvalues EBANDS = -5541.77578190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07312963 eV
energy without entropy = -847.18040974 energy(sigma->0) = -847.10888967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3409209E+00 (-0.1807110E+00)
number of electron 560.0000375 magnetization
augmentation part 41.7733570 magnetization
Broyden mixing:
rms(total) = 0.60512E+00 rms(broyden)= 0.60503E+00
rms(prec ) = 0.62373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
1.0731 1.0731 2.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -77927.49535218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98134890
PAW double counting = 75920.48671424 -75523.56491435
entropy T*S EENTRO = 0.05053213
eigenvalues EBANDS = -5429.72459897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73220869 eV
energy without entropy = -846.78274082 energy(sigma->0) = -846.74905273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9633003E-01 (-0.6725906E-01)
number of electron 560.0000375 magnetization
augmentation part 41.7025908 magnetization
Broyden mixing:
rms(total) = 0.13957E+00 rms(broyden)= 0.13939E+00
rms(prec ) = 0.15407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
2.4662 1.1413 1.1413 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78045.94096414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19798594
PAW double counting = 83022.59228508 -82626.23376039
entropy T*S EENTRO = 0.07390815
eigenvalues EBANDS = -5315.85939483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63587866 eV
energy without entropy = -846.70978680 energy(sigma->0) = -846.66051471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.1036263E-01 (-0.1735337E-01)
number of electron 560.0000374 magnetization
augmentation part 41.6684292 magnetization
Broyden mixing:
rms(total) = 0.14457E+00 rms(broyden)= 0.14395E+00
rms(prec ) = 0.16647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
2.4857 1.2943 1.0520 0.8917 0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78074.81400354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15029502
PAW double counting = 83241.90761555 -82845.55675388
entropy T*S EENTRO = 0.11162652
eigenvalues EBANDS = -5287.95835724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62551603 eV
energy without entropy = -846.73714255 energy(sigma->0) = -846.66272487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.3237688E-01 (-0.5856707E-02)
number of electron 560.0000373 magnetization
augmentation part 41.6635731 magnetization
Broyden mixing:
rms(total) = 0.93416E-01 rms(broyden)= 0.92745E-01
rms(prec ) = 0.10396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
2.5356 1.3156 1.0716 0.9317 0.9317 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78083.49656668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28302770
PAW double counting = 83137.46061944 -82741.07717313
entropy T*S EENTRO = 0.13075442
eigenvalues EBANDS = -5279.42786245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59313915 eV
energy without entropy = -846.72389357 energy(sigma->0) = -846.63672396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.6426338E-02 (-0.6510530E-02)
number of electron 560.0000373 magnetization
augmentation part 41.6704209 magnetization
Broyden mixing:
rms(total) = 0.60998E-01 rms(broyden)= 0.60814E-01
rms(prec ) = 0.74828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.5601 1.6776 1.0589 1.0589 1.0394 0.4811 0.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78095.78431842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41975783
PAW double counting = 83028.32706744 -82631.89271739
entropy T*S EENTRO = 0.13573076
eigenvalues EBANDS = -5267.32629458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58671282 eV
energy without entropy = -846.72244358 energy(sigma->0) = -846.63195640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.2809617E-02 (-0.5561755E-02)
number of electron 560.0000372 magnetization
augmentation part 41.6710085 magnetization
Broyden mixing:
rms(total) = 0.81890E-01 rms(broyden)= 0.81380E-01
rms(prec ) = 0.10344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
2.5700 1.4087 1.1307 1.1307 1.0810 0.4439 0.4439 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78108.78811877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56164014
PAW double counting = 82760.67087951 -82364.17762158
entropy T*S EENTRO = 0.14100872
eigenvalues EBANDS = -5254.52575277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58390320 eV
energy without entropy = -846.72491192 energy(sigma->0) = -846.63090611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.6807935E-02 (-0.6975962E-02)
number of electron 560.0000373 magnetization
augmentation part 41.6690946 magnetization
Broyden mixing:
rms(total) = 0.37869E-01 rms(broyden)= 0.37069E-01
rms(prec ) = 0.52670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.5033 2.3149 1.0250 1.0250 1.0290 1.0290 0.4298 0.4298 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78111.72115072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57822398
PAW double counting = 82816.11526861 -82419.62858812
entropy T*S EENTRO = 0.14107575
eigenvalues EBANDS = -5251.59598630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57709526 eV
energy without entropy = -846.71817101 energy(sigma->0) = -846.62412051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1060110E-02 (-0.3395552E-02)
number of electron 560.0000373 magnetization
augmentation part 41.6676738 magnetization
Broyden mixing:
rms(total) = 0.45960E-01 rms(broyden)= 0.45624E-01
rms(prec ) = 0.61547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.5212 2.2856 1.0519 1.0519 1.0197 1.0197 0.5077 0.5077 0.3902 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78128.21492712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70007283
PAW double counting = 82556.37817843 -82159.83771395
entropy T*S EENTRO = 0.14588537
eigenvalues EBANDS = -5235.28159226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57603515 eV
energy without entropy = -846.72192052 energy(sigma->0) = -846.62466361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2716919E-02 (-0.7672382E-03)
number of electron 560.0000373 magnetization
augmentation part 41.6646881 magnetization
Broyden mixing:
rms(total) = 0.24219E-01 rms(broyden)= 0.24160E-01
rms(prec ) = 0.34177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
2.5863 2.3752 1.2450 1.2450 1.0429 1.0429 0.7071 0.5146 0.5146 0.3999
0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78133.20424145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72510292
PAW double counting = 82543.47067594 -82146.92213834
entropy T*S EENTRO = 0.14593296
eigenvalues EBANDS = -5230.32271180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57331823 eV
energy without entropy = -846.71925119 energy(sigma->0) = -846.62196255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.5201891E-03 (-0.3611462E-03)
number of electron 560.0000373 magnetization
augmentation part 41.6665144 magnetization
Broyden mixing:
rms(total) = 0.13582E-01 rms(broyden)= 0.13513E-01
rms(prec ) = 0.20578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.6968 2.4735 1.2853 1.2853 1.0777 1.0777 0.7352 0.7352 0.5152 0.5152
0.3901 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78143.04308380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75660526
PAW double counting = 82517.98782987 -82121.41817060
entropy T*S EENTRO = 0.14690223
eigenvalues EBANDS = -5220.53798292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57383842 eV
energy without entropy = -846.72074065 energy(sigma->0) = -846.62280583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1652752E-02 (-0.1820941E-03)
number of electron 560.0000373 magnetization
augmentation part 41.6671254 magnetization
Broyden mixing:
rms(total) = 0.93098E-02 rms(broyden)= 0.92353E-02
rms(prec ) = 0.14015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.9790 2.5908 1.3612 1.3612 1.1344 1.1344 0.8917 0.8917 0.4990 0.4990
0.5309 0.3934 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78151.30578696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78436851
PAW double counting = 82504.00523117 -82107.42539392
entropy T*S EENTRO = 0.14847670
eigenvalues EBANDS = -5212.31644821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57549117 eV
energy without entropy = -846.72396788 energy(sigma->0) = -846.62498341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2934827E-02 (-0.1820712E-03)
number of electron 560.0000373 magnetization
augmentation part 41.6664791 magnetization
Broyden mixing:
rms(total) = 0.95359E-02 rms(broyden)= 0.95074E-02
rms(prec ) = 0.13652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
3.6366 2.6009 1.6315 1.3531 1.3531 1.0623 0.9047 0.9047 0.5263 0.5263
0.5861 0.5362 0.3899 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78159.29259512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81297086
PAW double counting = 82486.88162077 -82090.29574390
entropy T*S EENTRO = 0.15004259
eigenvalues EBANDS = -5204.36878275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57842600 eV
energy without entropy = -846.72846860 energy(sigma->0) = -846.62844020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3147218E-02 (-0.1039381E-03)
number of electron 560.0000373 magnetization
augmentation part 41.6663900 magnetization
Broyden mixing:
rms(total) = 0.59318E-02 rms(broyden)= 0.59108E-02
rms(prec ) = 0.76962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
4.0202 2.6030 2.1644 1.1951 1.1951 1.0201 1.0201 1.0127 0.7247 0.7247
0.5009 0.5009 0.4628 0.3933 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78165.76423964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82828067
PAW double counting = 82509.62363667 -82113.03758640
entropy T*S EENTRO = 0.15002049
eigenvalues EBANDS = -5197.91574656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58157322 eV
energy without entropy = -846.73159371 energy(sigma->0) = -846.63158005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1944010E-02 (-0.4530311E-04)
number of electron 560.0000373 magnetization
augmentation part 41.6663505 magnetization
Broyden mixing:
rms(total) = 0.53963E-02 rms(broyden)= 0.53510E-02
rms(prec ) = 0.69872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
4.3416 2.6209 2.2611 1.2979 1.2979 1.0447 1.0447 1.0024 0.7349 0.7349
0.7694 0.5064 0.5064 0.4815 0.3925 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78169.09501211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83562387
PAW double counting = 82538.35027263 -82141.76813661
entropy T*S EENTRO = 0.15011271
eigenvalues EBANDS = -5194.59043927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58351723 eV
energy without entropy = -846.73362994 energy(sigma->0) = -846.63355480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1406501E-02 (-0.2387194E-04)
number of electron 560.0000373 magnetization
augmentation part 41.6654741 magnetization
Broyden mixing:
rms(total) = 0.41821E-02 rms(broyden)= 0.41788E-02
rms(prec ) = 0.52682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
5.1576 2.6066 2.0430 1.8755 1.1188 1.1188 1.1832 1.1832 0.8696 0.7199
0.7199 0.6521 0.5081 0.5081 0.4781 0.3924 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78171.29911365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84276063
PAW double counting = 82547.97836052 -82151.39999949
entropy T*S EENTRO = 0.15038018
eigenvalues EBANDS = -5192.39137346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58492373 eV
energy without entropy = -846.73530391 energy(sigma->0) = -846.63505046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.1051013E-02 (-0.1165431E-04)
number of electron 560.0000373 magnetization
augmentation part 41.6652820 magnetization
Broyden mixing:
rms(total) = 0.16996E-02 rms(broyden)= 0.16670E-02
rms(prec ) = 0.22710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
6.2093 2.7056 2.4430 1.8281 1.1866 1.1866 1.0757 1.0757 1.0055 1.0055
0.7301 0.7301 0.5926 0.5063 0.5063 0.3925 0.4784 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78173.01351120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84556727
PAW double counting = 82550.56793793 -82153.99088806
entropy T*S EENTRO = 0.15046242
eigenvalues EBANDS = -5190.67960465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58597474 eV
energy without entropy = -846.73643716 energy(sigma->0) = -846.63612888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.4857403E-03 (-0.6253689E-05)
number of electron 560.0000373 magnetization
augmentation part 41.6653758 magnetization
Broyden mixing:
rms(total) = 0.10109E-02 rms(broyden)= 0.10064E-02
rms(prec ) = 0.13119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
6.9101 2.9398 2.5742 1.7007 1.7007 1.1408 1.1408 1.1686 1.1017 0.8874
0.8874 0.7294 0.7294 0.6148 0.5067 0.5067 0.3925 0.4769 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78173.57571668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84262754
PAW double counting = 82554.37146656 -82157.79495928
entropy T*S EENTRO = 0.15026137
eigenvalues EBANDS = -5190.11420155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58646048 eV
energy without entropy = -846.73672186 energy(sigma->0) = -846.63654761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.3141552E-03 (-0.2626594E-05)
number of electron 560.0000373 magnetization
augmentation part 41.6656826 magnetization
Broyden mixing:
rms(total) = 0.93157E-03 rms(broyden)= 0.92487E-03
rms(prec ) = 0.12176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
7.4147 3.1513 2.5037 2.1865 1.4443 1.1698 1.1698 1.1867 1.1867 0.9134
0.9134 0.9205 0.7550 0.7550 0.6119 0.5066 0.5066 0.3925 0.4773 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78173.77466906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83935437
PAW double counting = 82555.49318134 -82158.91631517
entropy T*S EENTRO = 0.15015749
eigenvalues EBANDS = -5189.91254515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58677464 eV
energy without entropy = -846.73693213 energy(sigma->0) = -846.63682714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1184297E-03 (-0.1191299E-05)
number of electron 560.0000373 magnetization
augmentation part 41.6656559 magnetization
Broyden mixing:
rms(total) = 0.40545E-03 rms(broyden)= 0.40174E-03
rms(prec ) = 0.48665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
7.5000 3.2170 2.4107 2.4107 1.2105 1.2105 1.2920 1.2920 1.1145 1.1145
0.9058 0.8947 0.8947 0.7583 0.7583 0.6168 0.5067 0.5067 0.3925 0.4772
0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78173.91385576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84033773
PAW double counting = 82553.29404210 -82156.71721348
entropy T*S EENTRO = 0.15014006
eigenvalues EBANDS = -5189.77440527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58689307 eV
energy without entropy = -846.73703313 energy(sigma->0) = -846.63693976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4685625E-04 (-0.5312984E-06)
number of electron 560.0000373 magnetization
augmentation part 41.6655956 magnetization
Broyden mixing:
rms(total) = 0.27662E-03 rms(broyden)= 0.27593E-03
rms(prec ) = 0.32894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
7.6373 3.9439 2.5316 2.3311 2.3311 1.3142 1.3142 1.0290 1.0290 1.0931
1.0931 0.9152 0.9152 0.8672 0.7552 0.7552 0.2169 0.6163 0.5067 0.5067
0.3925 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78173.91520789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84110770
PAW double counting = 82552.53047548 -82155.95362223
entropy T*S EENTRO = 0.15009012
eigenvalues EBANDS = -5189.77384465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58693993 eV
energy without entropy = -846.73703005 energy(sigma->0) = -846.63696997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3023447E-04 (-0.3170877E-06)
number of electron 560.0000373 magnetization
augmentation part 41.6655740 magnetization
Broyden mixing:
rms(total) = 0.28301E-03 rms(broyden)= 0.28208E-03
rms(prec ) = 0.36000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
7.8461 4.2685 2.6516 2.3618 2.3267 1.2873 1.2873 1.1377 1.1377 1.0331
1.0331 1.0098 0.9659 0.8834 0.8834 0.7528 0.7528 0.2169 0.6162 0.5067
0.5067 0.3925 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78173.92035136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84127623
PAW double counting = 82552.59785099 -82156.02101112
entropy T*S EENTRO = 0.15005200
eigenvalues EBANDS = -5189.76884844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58697016 eV
energy without entropy = -846.73702216 energy(sigma->0) = -846.63698749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4747068E-05 (-0.1299906E-06)
number of electron 560.0000373 magnetization
augmentation part 41.6655740 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.81689055
-Hartree energ DENC = -78173.92273490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84127611
PAW double counting = 82552.17424754 -82155.59730411
entropy T*S EENTRO = 0.15004299
eigenvalues EBANDS = -5189.76656408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58697491 eV
energy without entropy = -846.73701789 energy(sigma->0) = -846.63698924
--------------------------------------------------------------------------------------------------------
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 -90.0939 2 -90.1099 3 -90.1408 4 -89.9197 5 -89.9668
6 -90.1049 7 -90.2695 8 -90.0435 9 -90.0644 10 -89.6064
11 -89.9191 12 -90.2170 13 -90.1024 14 -90.0045 15 -90.2170
16 -90.0704 17 -90.9434 18 -89.9236 19 -90.1890 20 -90.0736
21 -90.2453 22 -90.0118 23 -89.9971 24 -90.5255 25 -89.9244
26 -90.3302 27 -90.0845 28 -91.0675 29 -90.6342 30 -90.3863
31 -90.1326 32 -75.4737 33 -76.0863 34 -75.9851 35 -76.0184
36 -76.4685 37 -75.9458 38 -75.9798 39 -75.6413 40 -75.9858
41 -76.1365 42 -76.0072 43 -75.7426 44 -75.9709 45 -76.2556
46 -75.9458 47 -76.4704 48 -75.4563 49 -75.9332 50 -75.9395
51 -75.8218 52 -76.4553 53 -76.0555 54 -75.9966 55 -76.1068
56 -75.9933 57 -76.0845 58 -76.0031 59 -76.1511 60 -75.9390
61 -75.9091 62 -76.3260 63 -75.4626 64 -76.2553 65 -75.9468
66 -76.6980 67 -76.5016 68 -76.2015 69 -75.9481 70 -76.3825
71 -76.0061 72 -76.1860 73 -75.9994 74 -76.3398 75 -76.0115
76 -76.4955 77 -76.0619 78 -76.1926 79 -75.4606 80 -75.8790
81 -75.9278 82 -76.3819 83 -76.5064 84 -75.9863 85 -75.9766
86 -76.7114 87 -76.0156 88 -76.3145 89 -76.0118 90 -76.2342
91 -75.9479 92 -75.9994 93 -75.9609 94 -75.7954 95 -76.2449
96 -76.1908 97 -76.1425 98 -76.1286 99 -75.7338 100 -75.7527
101 -75.9915 102 -38.9536 103 -40.6995 104 -38.9668 105 -40.6784
106 -38.9360 107 -40.7268 108 -38.9543 109 -40.7329 110 -40.1906
111 -40.2328 112 -40.4070 113 -39.9841 114 -39.7657 115 -40.0762
116 -40.3206 117 -39.9901
E-fermi : -2.3039 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1935 2.00000
2 -21.6796 2.00000
3 -21.6169 2.00000
4 -21.5210 2.00000
5 -21.4923 2.00000
6 -21.3737 2.00000
7 -21.3700 2.00000
8 -21.3453 2.00000
9 -21.3144 2.00000
10 -21.2764 2.00000
11 -21.2671 2.00000
12 -21.2497 2.00000
13 -21.1729 2.00000
14 -21.1081 2.00000
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20 -20.8060 2.00000
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26 -20.5162 2.00000
27 -20.4402 2.00000
28 -20.4026 2.00000
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35 -20.1689 2.00000
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55 -19.6670 2.00000
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60 -19.6352 2.00000
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79 -10.6212 2.00000
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93 -9.0004 2.00000
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99 -8.6143 2.00000
100 -8.5682 2.00000
101 -8.5391 2.00000
102 -8.4996 2.00000
103 -8.4070 2.00000
104 -8.3400 2.00000
105 -8.2863 2.00000
106 -8.2293 2.00000
107 -8.1698 2.00000
108 -8.1056 2.00000
109 -8.0259 2.00000
110 -8.0165 2.00000
111 -8.0046 2.00000
112 -7.9862 2.00000
113 -7.8971 2.00000
114 -7.8783 2.00000
115 -7.8703 2.00000
116 -7.8254 2.00000
117 -7.8144 2.00000
118 -7.7981 2.00000
119 -7.7442 2.00000
120 -7.7159 2.00000
121 -7.6900 2.00000
122 -7.6434 2.00000
123 -7.6407 2.00000
124 -7.6007 2.00000
125 -7.5527 2.00000
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127 -7.5065 2.00000
128 -7.4735 2.00000
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130 -7.4330 2.00000
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134 -7.3293 2.00000
135 -7.3282 2.00000
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138 -7.1617 2.00000
139 -6.9545 2.00000
140 -6.8607 2.00000
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145 -5.7379 2.00000
146 -5.6602 2.00000
147 -5.6563 2.00000
148 -5.5777 2.00000
149 -5.4948 2.00000
150 -5.4647 2.00000
151 -5.4178 2.00000
152 -5.4024 2.00000
153 -5.3800 2.00000
154 -5.3440 2.00000
155 -5.3293 2.00000
156 -5.2838 2.00000
157 -5.2672 2.00000
158 -5.2650 2.00000
159 -5.2396 2.00000
160 -5.2101 2.00000
161 -5.1864 2.00000
162 -5.1500 2.00000
163 -5.1337 2.00000
164 -5.1205 2.00000
165 -5.1041 2.00000
166 -5.0829 2.00000
167 -5.0298 2.00000
168 -4.9901 2.00000
169 -4.9560 2.00000
170 -4.9267 2.00000
171 -4.9034 2.00000
172 -4.8824 2.00000
173 -4.8785 2.00000
174 -4.8331 2.00000
175 -4.8213 2.00000
176 -4.8048 2.00000
177 -4.7788 2.00000
178 -4.7524 2.00000
179 -4.7055 2.00000
180 -4.6947 2.00000
181 -4.6659 2.00000
182 -4.6389 2.00000
183 -4.6328 2.00000
184 -4.6170 2.00000
185 -4.5781 2.00000
186 -4.5584 2.00000
187 -4.5440 2.00000
188 -4.5339 2.00000
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190 -4.5112 2.00000
191 -4.4935 2.00000
192 -4.4360 2.00000
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194 -4.4079 2.00000
195 -4.3972 2.00000
196 -4.3905 2.00000
197 -4.3418 2.00000
198 -4.3327 2.00000
199 -4.3236 2.00000
200 -4.2737 2.00000
201 -4.2417 2.00000
202 -4.2005 2.00000
203 -4.1767 2.00000
204 -4.1549 2.00000
205 -4.1400 2.00000
206 -4.1233 2.00000
207 -4.1069 2.00000
208 -4.0758 2.00000
209 -4.0584 2.00000
210 -4.0390 2.00000
211 -4.0314 2.00000
212 -4.0135 2.00000
213 -3.9715 2.00000
214 -3.9029 2.00000
215 -3.8771 2.00000
216 -3.8613 2.00000
217 -3.8385 2.00000
218 -3.8050 2.00000
219 -3.7788 2.00000
220 -3.7690 2.00000
221 -3.7569 2.00000
222 -3.7274 2.00000
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224 -3.6838 2.00000
225 -3.6545 2.00000
226 -3.6209 2.00000
227 -3.6095 2.00000
228 -3.5870 2.00000
229 -3.5767 2.00000
230 -3.5705 2.00000
231 -3.5557 2.00000
232 -3.5481 2.00000
233 -3.5356 2.00000
234 -3.4767 2.00000
235 -3.4717 2.00000
236 -3.4195 2.00000
237 -3.4121 2.00000
238 -3.4012 2.00000
239 -3.3759 2.00000
240 -3.3631 2.00000
241 -3.3561 2.00000
242 -3.3106 2.00000
243 -3.2924 2.00000
244 -3.2731 2.00000
245 -3.2421 2.00000
246 -3.2095 2.00000
247 -3.1847 2.00000
248 -3.1627 2.00000
249 -3.1519 2.00000
250 -3.1477 2.00000
251 -3.1198 2.00000
252 -3.1054 2.00000
253 -3.0781 2.00000
254 -3.0478 2.00000
255 -3.0240 2.00000
256 -3.0004 2.00001
257 -2.9922 2.00001
258 -2.9593 2.00004
259 -2.9567 2.00004
260 -2.9383 2.00007
261 -2.9317 2.00008
262 -2.8972 2.00023
263 -2.8798 2.00036
264 -2.8576 2.00064
265 -2.8479 2.00082
266 -2.7985 2.00261
267 -2.7507 2.00700
268 -2.7365 2.00912
269 -2.6919 2.01932
270 -2.6626 2.02938
271 -2.6562 2.03191
272 -2.5997 2.05718
273 -2.5491 2.07092
274 -2.5413 2.07046
275 -2.5046 2.05092
276 -2.4903 2.03314
277 -2.4555 1.95691
278 -2.4294 1.86401
279 -2.4016 1.72725
280 -2.3941 1.68388
281 2.7068 -0.00000
282 3.1112 0.00000
283 3.6539 0.00000
284 4.0515 0.00000
285 4.3660 0.00000
286 4.3837 0.00000
287 4.4792 0.00000
288 4.5761 0.00000
289 4.6719 0.00000
290 4.8544 0.00000
291 4.9923 0.00000
292 5.0769 0.00000
293 5.1045 0.00000
294 5.2548 0.00000
295 5.2976 0.00000
296 5.3486 0.00000
297 5.3952 0.00000
298 5.4527 0.00000
299 5.5168 0.00000
300 5.5565 0.00000
301 5.5810 0.00000
302 5.7376 0.00000
303 5.7886 0.00000
304 5.8278 0.00000
305 5.8937 0.00000
306 5.9590 0.00000
307 6.0280 0.00000
308 6.1304 0.00000
309 6.1522 0.00000
310 6.2362 0.00000
311 6.2400 0.00000
312 6.2799 0.00000
313 6.3295 0.00000
314 6.3801 0.00000
315 6.4292 0.00000
316 6.4401 0.00000
317 6.4757 0.00000
318 6.4982 0.00000
319 6.5467 0.00000
320 6.5713 0.00000
321 6.6180 0.00000
322 6.6242 0.00000
323 6.6424 0.00000
324 6.7109 0.00000
325 6.7311 0.00000
326 6.7832 0.00000
327 6.7959 0.00000
328 6.8238 0.00000
329 6.8594 0.00000
330 6.8946 0.00000
331 6.9185 0.00000
332 6.9468 0.00000
333 6.9609 0.00000
334 7.0082 0.00000
335 7.0244 0.00000
336 7.0750 0.00000
337 7.1066 0.00000
338 7.1232 0.00000
339 7.1361 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1745 2.00000
2 -21.7128 2.00000
3 -21.5860 2.00000
4 -21.5255 2.00000
5 -21.4578 2.00000
6 -21.4406 2.00000
7 -21.4025 2.00000
8 -21.3380 2.00000
9 -21.2729 2.00000
10 -21.2565 2.00000
11 -21.2311 2.00000
12 -21.1887 2.00000
13 -21.1524 2.00000
14 -21.1363 2.00000
15 -21.1199 2.00000
16 -21.0813 2.00000
17 -21.0250 2.00000
18 -20.9762 2.00000
19 -20.7939 2.00000
20 -20.7704 2.00000
21 -20.7370 2.00000
22 -20.7144 2.00000
23 -20.6607 2.00000
24 -20.6202 2.00000
25 -20.4935 2.00000
26 -20.4779 2.00000
27 -20.4457 2.00000
28 -20.4240 2.00000
29 -20.4114 2.00000
30 -20.3673 2.00000
31 -20.2688 2.00000
32 -20.2381 2.00000
33 -20.1874 2.00000
34 -20.1736 2.00000
35 -20.1508 2.00000
36 -20.1457 2.00000
37 -20.1169 2.00000
38 -20.0572 2.00000
39 -20.0248 2.00000
40 -20.0091 2.00000
41 -19.9657 2.00000
42 -19.9301 2.00000
43 -19.9042 2.00000
44 -19.8825 2.00000
45 -19.8674 2.00000
46 -19.8499 2.00000
47 -19.8280 2.00000
48 -19.8115 2.00000
49 -19.7800 2.00000
50 -19.7686 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 57554.08495 57695.61891-69088.07598 25.29343 287.41676 -217.04049
Hartree 67689.26793 67425.87917-56941.29131 34.95869 281.11480 -102.12398
E(xc) -2611.30180 -2609.19731 -2610.99096 0.88982 -0.08899 -0.50262
Local ************************118137.05655 -35.24797 -570.43980 279.12627
n-local -802.07275 -794.21169 -777.82091 -8.88511 -1.08379 -2.20940
augment 337.20778 330.64671 328.80696 -0.48298 0.28600 2.71533
Kinetic 10564.24288 10458.97927 10427.64066 -9.67700 3.19919 41.16592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1992164 -25.1762580 -41.0778024 6.8488762 0.4041735 1.1310293
in kB -10.9471085 -18.1329893 -29.5859436 4.9328458 0.2911026 0.8146144
external PRESSURE = -19.5553471 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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0.785E+01 0.612E+02 -.124E+03 -.120E+02 -.769E+02 0.110E+03 0.530E+01 0.154E+02 0.122E+02 -.305E-03 -.143E-04 0.527E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.458E-03 -.203E-03 0.181E-02
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0.218E+02 0.222E+03 -.892E+03 -.280E+02 -.246E+03 0.907E+03 0.624E+01 0.239E+02 -.149E+02 0.413E-04 0.220E-03 -.302E-03
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0.811E+02 0.121E+03 -.992E+03 -.936E+02 -.124E+03 0.102E+04 0.124E+02 0.301E+01 -.289E+02 0.125E-03 0.322E-03 -.169E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.455E-03 -.253E-03 0.105E-02
0.446E+02 -.573E+02 -.112E+03 -.558E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.831E-04 -.125E-04 0.307E-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 -.175E-03 -.746E-04 0.197E-02
0.982E+01 0.339E+01 -.491E+03 -.110E+02 -.180E+02 0.481E+03 0.113E+01 0.146E+02 0.106E+02 -.310E-03 -.469E-04 -.228E-04
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0.442E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.584E-03 0.279E-03 0.106E-02
0.478E+02 0.638E+02 -.180E+03 -.617E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.174E+02 -.398E-03 0.897E-04 0.345E-03
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.279E-03 0.309E-03 0.160E-02
0.274E+02 0.171E+02 -.389E+03 -.375E+02 -.105E+02 0.401E+03 0.102E+02 -.661E+01 -.122E+02 -.155E-03 0.120E-03 0.842E-04
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.611E-03 -.939E-04 0.126E-02
0.870E+02 -.113E+03 -.651E+03 -.106E+03 0.114E+03 0.632E+03 0.194E+02 -.247E+00 0.195E+02 0.521E-04 -.245E-03 -.122E-03
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.248E-03 0.527E-04 0.125E-02
0.231E+02 -.124E+03 -.864E+03 0.441E+01 0.102E+03 0.866E+03 -.275E+02 0.216E+02 -.101E+01 0.470E-04 -.232E-03 -.198E-03
0.857E+02 0.911E+02 -.919E+03 -.951E+02 -.946E+02 0.933E+03 0.939E+01 0.355E+01 -.139E+02 0.951E-04 -.816E-04 -.648E-04
0.146E+02 -.232E+02 -.508E+03 -.353E+02 0.497E+02 0.501E+03 0.207E+02 -.266E+02 0.692E+01 0.223E-03 -.130E-03 0.106E-04
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0.736E+02 -.145E+03 -.681E+03 -.852E+02 0.168E+03 0.654E+03 0.116E+02 -.221E+02 0.268E+02 0.158E-03 -.540E-03 0.116E-03
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0.151E+03 -.137E+03 -.848E+03 -.182E+03 0.158E+03 0.831E+03 0.302E+02 -.211E+02 0.169E+02 -.304E-03 -.567E-03 -.906E-03
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-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.366E-04 0.132E-03 -.143E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.356E-05 0.186E-03 0.956E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.809E-04 -.640E-04 -.145E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.243E-04 0.121E-03 0.180E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.855E-04 0.115E-03 -.149E-03
-.273E+02 0.401E+02 -.282E+02 0.326E+02 -.434E+02 0.235E+02 -.526E+01 0.338E+01 0.465E+01 0.377E-04 -.225E-04 -.411E-04
0.451E+02 0.544E+02 -.940E+02 -.509E+02 -.590E+02 0.906E+02 0.574E+01 0.464E+01 0.343E+01 0.139E-04 0.947E-04 -.235E-05
0.496E+02 -.742E+02 -.146E+03 -.547E+02 0.807E+02 0.146E+03 0.508E+01 -.652E+01 0.502E+00 0.466E-04 -.643E-04 -.911E-04
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.778E+01 -.303E+00 -.290E-04 0.116E-03 0.113E-04
0.236E+02 -.594E+01 -.193E+03 -.280E+02 0.349E+01 0.200E+03 0.434E+01 0.245E+01 -.635E+01 0.151E-04 -.795E-04 -.333E-04
-.754E+02 -.541E+02 -.162E+03 0.815E+02 0.596E+02 0.164E+03 -.604E+01 -.552E+01 -.126E+01 -.762E-04 -.187E-03 -.133E-03
-.601E+01 -.389E+01 -.196E+03 0.814E+01 0.300E+01 0.204E+03 -.208E+01 0.869E+00 -.801E+01 -.720E-04 -.781E-04 -.408E-03
0.348E+02 -.766E+02 -.202E+03 -.368E+02 0.814E+02 0.208E+03 0.204E+01 -.510E+01 -.608E+01 0.252E-04 -.945E-04 -.631E-04
-----------------------------------------------------------------------------------------------
-.914E+02 -.845E+02 0.488E+02 -.313E-12 0.142E-13 0.142E-11 0.914E+02 0.845E+02 -.488E+02 0.217E-02 -.137E-02 0.548E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036491 0.025091 0.024937
3.58065 1.22216 7.20237 -0.058669 -0.053592 0.026738
2.96157 0.87639 14.28098 0.018634 -0.012124 -0.042096
0.91763 3.88766 3.51309 -0.025901 -0.007274 0.093055
0.84938 3.73618 10.84339 -0.201213 0.291728 -0.619625
3.36384 3.62790 5.36278 0.018447 0.007416 0.073437
3.32007 3.42306 12.58547 -0.021565 0.007330 0.087860
1.19462 6.16473 8.95528 -0.037361 -0.137733 0.108787
3.63807 6.09720 7.19090 0.023050 0.018416 0.109102
3.08526 5.83506 14.38562 -0.162033 -0.029052 -0.248639
1.04515 8.74535 3.44062 0.020322 -0.006172 0.100604
0.79931 8.55019 10.86674 0.207904 -0.060069 -0.049988
3.44327 8.50887 5.35962 -0.006507 -0.042014 0.105039
3.30413 8.20347 12.61785 0.006072 -0.018188 0.010942
6.02722 1.70194 9.06670 0.055735 -0.094776 -0.220589
8.41137 0.97806 7.22696 0.067151 0.002551 0.009594
7.90789 1.19840 14.45583 0.005576 -0.008549 0.012556
5.75312 3.60997 3.48643 0.012315 0.016408 0.092899
5.78579 4.15253 10.80634 -0.176384 0.879326 -0.312357
8.19149 3.40094 5.38287 0.024530 0.006148 0.092473
8.10279 3.44927 12.56182 0.013261 0.001201 0.012400
6.09912 6.62892 9.02959 -0.060967 -0.053403 0.121887
8.47371 5.90592 7.15372 -0.006356 0.034336 0.085830
7.93675 6.41309 15.31032 -0.018157 -0.006730 0.003587
5.82431 8.48726 3.46446 -0.002533 0.015195 0.093544
5.68854 9.02657 10.85883 0.351814 -0.654580 0.536708
8.28989 8.29991 5.31138 0.006891 -0.008004 0.133785
8.12798 8.34607 12.77734 0.014431 0.023598 -0.024425
9.39381 3.79288 15.24005 -0.004244 -0.007548 0.035942
5.29446 2.13354 15.30886 -0.007742 -0.002872 -0.008165
6.08775 4.71679 16.91734 0.273550 -0.146932 -0.030451
0.63546 0.18203 2.42785 -0.013113 -0.007387 -0.033403
0.73207 0.31376 10.27931 -0.120178 0.017936 -0.095994
2.87554 2.37976 6.29488 -0.006272 0.043340 -0.023302
2.98885 1.84542 12.95700 -0.005115 0.008178 -0.009397
1.44258 2.65182 2.52740 0.007231 0.005186 -0.044114
1.45982 2.72874 9.72879 -0.023273 -0.075784 -0.033738
4.01271 4.80434 6.28263 0.007348 -0.110773 -0.060830
3.44246 4.31525 13.94914 -0.011330 -0.029251 -0.021779
4.47080 3.04400 4.31939 0.059285 -0.023223 -0.054283
4.30768 3.68722 11.26732 -0.496010 -0.654175 1.332759
2.10813 4.27747 4.56105 -0.071692 0.018504 -0.058410
1.86441 3.95774 12.05652 0.000970 -0.008148 -0.005565
2.54297 0.71836 8.35384 0.042159 0.000013 -0.027079
1.46681 0.73551 14.92058 -0.004223 -0.004563 0.004724
0.07447 1.44374 7.88135 -0.019364 0.028107 -0.041503
8.72811 2.26124 15.41292 0.013700 0.044713 -0.003339
0.43282 5.10407 2.57692 0.003669 -0.001348 -0.021343
0.62879 5.16990 10.11027 -0.214553 0.096490 -0.311618
2.94232 7.26556 6.29074 -0.023204 0.084061 -0.069551
3.63336 6.70861 13.11525 -0.041104 0.015114 -0.028988
1.55355 7.46494 2.50534 0.000977 -0.013866 -0.036159
1.34154 7.61766 9.66182 -0.029014 0.082514 0.053505
4.04763 9.70253 6.29233 0.017309 -0.063752 -0.045920
3.62611 9.19956 13.86513 -0.015940 0.009070 0.020022
4.58206 7.92083 4.35471 0.065607 0.006868 -0.046594
4.22387 8.51366 11.33720 0.430740 0.295096 -0.555234
2.21342 9.14452 4.50882 -0.071223 0.020088 -0.059108
1.75662 8.46098 12.18082 -0.014946 0.036165 -0.003745
2.63791 5.65983 8.40368 0.022561 0.018831 -0.054418
0.21787 6.29261 7.66720 0.004063 0.043201 -0.052980
9.08317 5.31458 15.87017 0.050859 0.019565 -0.024642
5.37499 9.65934 2.45523 0.032411 -0.019989 -0.030519
5.54627 0.81586 10.35004 0.083426 -0.043203 0.237564
7.90330 1.93310 6.01566 -0.023434 0.065787 -0.032819
7.60722 1.95554 13.02701 -0.011053 0.008594 0.002572
6.27660 2.34148 2.54339 -0.003143 -0.009343 -0.037383
6.35765 3.19769 9.61702 0.055443 -0.044426 0.197852
8.50401 4.36893 6.64983 -0.003406 -0.110010 -0.089024
8.91047 4.19481 13.73482 -0.012800 0.015667 -0.005260
9.43985 3.24281 4.36181 0.097233 -0.018033 -0.077987
9.16057 3.21527 11.41894 1.134320 -0.289404 -1.772963
6.91752 3.98328 4.56456 -0.073657 0.020657 -0.055915
6.81767 4.26257 12.05963 -0.018015 0.009251 -0.010565
7.33201 0.98390 8.43668 -0.100544 0.032134 0.061984
6.50107 0.97250 15.28310 0.012951 -0.044068 -0.009664
4.89063 1.84584 7.92346 0.037094 0.017069 0.049631
3.84116 1.44387 15.54376 -0.030235 0.018753 0.000782
5.33828 4.79881 2.48351 0.016525 0.009909 -0.050280
5.66636 5.67604 10.26968 -0.181050 0.016928 -0.311911
7.98832 6.81285 5.89714 -0.019265 0.073951 -0.068234
8.01296 7.00977 13.75607 -0.001323 -0.000498 0.004501
6.31671 7.20436 2.52549 0.008124 -0.000633 -0.032516
6.25662 8.12866 9.63391 -0.012094 0.111078 -0.058711
8.60621 9.23844 6.60336 0.005520 -0.078068 -0.065039
8.60958 9.53879 13.91333 -0.010896 0.006533 0.001467
9.53717 8.16664 4.29089 0.095762 -0.003957 -0.076196
9.06503 8.10797 11.39279 -0.923342 0.205068 1.946657
7.01990 8.89665 4.49628 -0.083388 0.052881 -0.079402
6.69401 8.85633 12.17126 0.009902 0.000104 0.011000
7.50172 6.09504 8.43550 0.002677 -0.018406 -0.029751
6.54807 5.58621 15.58489 -0.015506 0.009052 0.029933
5.00684 6.67406 7.83667 -0.033549 0.013480 -0.083853
3.88988 6.02467 15.77382 0.003464 0.340132 0.539694
5.46823 3.28909 16.41423 0.027108 0.050550 0.061598
5.29884 2.71036 13.76362 -0.021282 0.008822 0.007763
8.11790 7.63669 16.38920 0.017603 0.020868 0.019059
1.17730 3.56487 15.73683 0.014074 -0.001167 -0.003858
1.53542 6.33909 14.55955 0.014189 -0.003707 -0.031443
7.39277 4.23439 17.82461 -0.034436 0.042881 -0.044123
5.10950 5.55570 17.94336 -0.065617 0.032012 0.040348
0.94317 1.12583 2.52410 -0.000851 -0.005503 0.006090
1.88421 2.93589 1.71068 0.006757 -0.012297 0.020551
0.87289 5.99837 2.57787 -0.000607 -0.008529 0.011620
1.98471 7.71363 1.67129 0.001062 -0.009662 0.035405
5.71013 0.85173 2.54231 0.001169 -0.014848 -0.011666
6.65283 2.60701 1.68821 0.001996 -0.006601 0.026071
5.71277 5.72099 2.54868 0.005473 -0.007237 0.009001
6.70632 7.45709 1.67235 0.007933 -0.012022 0.031918
5.97573 2.26989 13.20152 -0.007386 0.017193 0.008258
0.79124 0.17786 14.48616 -0.019603 -0.002179 -0.002896
7.50969 8.39027 16.30313 0.020609 0.018081 0.020636
1.42226 2.61516 15.75953 -0.003216 0.027049 -0.001700
1.03056 6.02562 15.33666 -0.019301 0.007387 -0.011040
8.08375 4.90426 17.96223 0.017803 -0.045683 -0.007649
5.37549 5.43708 18.86916 0.040379 -0.026447 0.049033
3.62019 6.64588 16.47705 0.118511 -0.295854 -0.341968
-----------------------------------------------------------------------------------
total drift: -0.014876 -0.016553 0.029775
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5869749069 eV
energy without entropy= -846.7370178939 energy(sigma->0) = -846.63698924
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.530 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.510 2.137
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.458 2.009
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 0.468 2.039
30 0.625 0.974 0.494 2.094
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 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.995 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
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 1.237 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 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 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 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 2.963 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 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.976 0.010 4.227
95 1.229 3.002 0.005 4.235
96 1.247 2.976 0.011 4.234
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 4.212
100 1.245 2.951 0.011 4.207
101 1.247 2.950 0.011 4.208
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 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 0.153 0.006 0.000 0.159
116 0.155 0.006 0.000 0.161
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.14 239.31 16.12 363.57
total amount of memory used by VASP MPI-rank0 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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): 1062.550
User time (sec): 854.835
System time (sec): 207.715
Elapsed time (sec): 1063.438
Maximum memory used (kb): 945096.
Average memory used (kb): N/A
Minor page faults: 348399
Major page faults: 0
Voluntary context switches: 24883