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 2025.09.24 00:01:40
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 C 08Apr2002
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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.126 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.341 0.105 0.615- 55 1.62 78 1.63 35 1.64 45 1.64
4 0.099 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.347 0.357 0.537- 43 1.61 35 1.63 39 1.63 41 1.64
8 0.127 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.624 0.307- 92 1.62 38 1.62 50 1.63 60 1.63
10 0.286 0.601 0.609- 96 1.61 51 1.65 39 1.66 100 1.87
11 0.112 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.851 0.540- 51 1.61 57 1.62 59 1.63 55 1.64
15 0.623 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.817 0.117 0.616- 66 1.63 76 1.64 86 1.65 47 1.66
18 0.595 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.346 0.536- 72 1.58 74 1.62 70 1.62 66 1.63
22 0.630 0.678 0.385- 91 1.61 92 1.62 80 1.62 84 1.62
23 0.874 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.806 0.661 0.657- 94 1.65 62 1.68 82 1.69 99 1.85
25 0.602 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.853 0.546- 90 1.64 82 1.66 88 1.69 86 1.70
29 0.958 0.386 0.651- 95 1.62 62 1.63 70 1.64 47 1.66
30 0.584 0.220 0.674- 93 1.64 78 1.64 76 1.69 101 1.84
31 0.601 0.512 0.744- 97 1.63 98 1.81 99 1.91 101 1.93
32 0.070 0.017 0.104- 102 1.00 11 1.61
33 0.080 0.030 0.439- 12 1.62 1 1.63
34 0.300 0.242 0.269- 2 1.63 6 1.63
35 0.370 0.200 0.558- 7 1.63 3 1.64
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.278 0.415- 1 1.62 5 1.62
38 0.416 0.491 0.268- 9 1.62 6 1.63
39 0.361 0.453 0.593- 7 1.63 10 1.66
40 0.463 0.311 0.184- 6 1.63 18 1.63
41 0.447 0.377 0.481- 19 1.62 7 1.64
42 0.221 0.437 0.195- 6 1.63 4 1.63
43 0.192 0.384 0.517- 5 1.60 7 1.61
44 0.266 0.072 0.357- 1 1.63 2 1.63
45 0.182 0.112 0.637- 111 0.98 3 1.64
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.906 0.224 0.656- 17 1.66 29 1.66
48 0.049 0.522 0.110- 104 1.00 4 1.61
49 0.069 0.529 0.431- 5 1.63 8 1.63
50 0.307 0.744 0.268- 9 1.63 13 1.63
51 0.374 0.701 0.566- 14 1.61 10 1.65
52 0.164 0.764 0.107- 105 0.97 11 1.67
53 0.142 0.780 0.412- 12 1.62 8 1.62
54 0.420 0.994 0.269- 2 1.63 13 1.63
55 0.382 0.952 0.594- 3 1.62 14 1.64
56 0.475 0.811 0.186- 13 1.63 25 1.63
57 0.438 0.872 0.484- 14 1.62 26 1.62
58 0.232 0.937 0.192- 13 1.62 11 1.63
59 0.187 0.879 0.520- 14 1.63 12 1.64
60 0.275 0.579 0.359- 8 1.63 9 1.63
61 0.027 0.644 0.327- 23 1.62 8 1.62
62 0.893 0.523 0.680- 29 1.63 24 1.68
63 0.556 0.989 0.105- 106 1.00 25 1.61
64 0.574 0.082 0.442- 26 1.62 15 1.63
65 0.816 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.196 0.556- 21 1.63 17 1.63
67 0.649 0.238 0.109- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.447 0.284- 23 1.62 20 1.62
70 0.923 0.426 0.584- 21 1.62 29 1.64
71 0.973 0.331 0.186- 20 1.62 4 1.62
72 0.945 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.700 0.431 0.516- 21 1.62 19 1.63
75 0.757 0.099 0.360- 15 1.62 16 1.62
76 0.684 0.085 0.656- 17 1.64 30 1.69
77 0.506 0.188 0.338- 15 1.62 2 1.62
78 0.428 0.158 0.670- 3 1.63 30 1.64
79 0.552 0.491 0.106- 108 1.00 18 1.61
80 0.586 0.581 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.589- 28 1.66 24 1.69
83 0.653 0.738 0.108- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.946 0.282- 16 1.62 27 1.63
86 0.893 0.976 0.592- 17 1.65 28 1.70
87 0.983 0.836 0.183- 27 1.62 11 1.62
88 0.935 0.830 0.486- 12 1.63 28 1.69
89 0.725 0.911 0.192- 27 1.62 25 1.63
90 0.692 0.905 0.519- 28 1.64 26 1.66
91 0.774 0.624 0.360- 22 1.61 23 1.62
92 0.518 0.683 0.334- 22 1.62 9 1.62
93 0.615 0.339 0.627- 110 0.98 30 1.64
94 0.867 0.777 0.701- 112 0.97 24 1.65
95 0.118 0.380 0.671- 113 0.99 29 1.62
96 0.133 0.630 0.586- 114 1.00 10 1.61
97 0.710 0.572 0.791- 115 0.96 31 1.63
98 0.459 0.533 0.793- 116 1.11 31 1.81
99 0.627 0.617 0.676- 118 1.09 121 1.09 24 1.85 31 1.91
100 0.289 0.648 0.686- 119 1.07 122 1.10 117 1.21 10 1.87
101 0.622 0.316 0.740- 120 1.10 123 1.11 30 1.84 31 1.93
102 0.101 0.114 0.108- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.614 0.110- 48 1.00
105 0.208 0.790 0.071- 52 0.97
106 0.591 0.086 0.108- 63 1.00
107 0.687 0.266 0.072- 67 0.97
108 0.591 0.585 0.109- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.596 0.320 0.586- 93 0.98
111 0.113 0.052 0.620- 45 0.98
112 0.832 0.870 0.697- 94 0.97
113 0.153 0.285 0.667- 95 0.99
114 0.060 0.560 0.592- 96 1.00
115 0.788 0.623 0.777- 97 0.96
116 0.446 0.644 0.802- 98 1.11
117 0.208 0.694 0.721- 100 1.21
118 0.576 0.565 0.641- 99 1.09
119 0.349 0.739 0.693- 100 1.07
120 0.560 0.279 0.776- 101 1.10
121 0.574 0.715 0.683- 99 1.09
122 0.314 0.560 0.713- 100 1.10
123 0.730 0.295 0.752- 101 1.11
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)
0.126348300 0.129726550 0.386234500
0.372017450 0.123625100 0.307370240
0.341037370 0.104559950 0.614649220
0.098727510 0.397170020 0.149894990
0.091723350 0.381624120 0.462785890
0.349766770 0.370512020 0.228848180
0.347097790 0.356645020 0.536806760
0.127153610 0.630851010 0.382192630
0.377910290 0.623921000 0.306880750
0.285762930 0.601100880 0.609151260
0.111814170 0.895684700 0.146802000
0.086585460 0.875656230 0.463782630
0.357918200 0.871415750 0.228713520
0.344617100 0.851010450 0.540323840
0.623093590 0.172861960 0.386948430
0.867764430 0.098574880 0.308419870
0.817191000 0.116794540 0.615521600
0.594964090 0.368672330 0.148757050
0.598317150 0.424351750 0.461204250
0.845199800 0.347220310 0.229705880
0.834514590 0.346423270 0.536190520
0.630472290 0.678487790 0.385364430
0.874161880 0.604291660 0.305293930
0.806100890 0.661235420 0.656804180
0.602270680 0.869197940 0.147819440
0.588337340 0.924543960 0.463444720
0.855297390 0.849971930 0.226654270
0.839236050 0.852972240 0.545727410
0.958411250 0.385766440 0.650805560
0.584375380 0.220226370 0.674410330
0.600774170 0.512298760 0.744077960
0.069770130 0.016883360 0.103572130
0.079684700 0.030402080 0.438708430
0.299656320 0.242423320 0.268634470
0.369980110 0.199806430 0.558418710
0.152600020 0.270342600 0.107821320
0.154369760 0.278236210 0.415209470
0.416356340 0.491242730 0.268111890
0.361333740 0.453287080 0.593189300
0.463368090 0.310589440 0.184311800
0.446627310 0.376600050 0.480881090
0.220901350 0.437173370 0.194626800
0.192127510 0.384469170 0.516603930
0.265525890 0.071923810 0.356520220
0.181979990 0.111574430 0.637322240
0.012199440 0.146364770 0.336352280
0.906041590 0.223993960 0.656140890
0.048974510 0.522001940 0.109935340
0.069085920 0.528757890 0.431492930
0.306509200 0.743822510 0.268458010
0.373833960 0.700653990 0.565770810
0.163988190 0.764283910 0.106879860
0.142231180 0.779956200 0.412351000
0.419940730 0.993914040 0.268525570
0.382269220 0.951934190 0.593946310
0.474785810 0.811069320 0.185819400
0.438027020 0.871907750 0.483863800
0.231707010 0.936649080 0.192397460
0.187249760 0.878831610 0.519686070
0.275269720 0.579036550 0.358647700
0.026916070 0.643974340 0.327211620
0.892940390 0.523293500 0.679780520
0.556159280 0.989482040 0.104740820
0.573736600 0.081929260 0.441727360
0.815624650 0.196585210 0.256716360
0.780522670 0.195842430 0.555916380
0.648686250 0.238494970 0.108503940
0.657003450 0.326362040 0.410438620
0.877271470 0.446559190 0.283785640
0.922923440 0.425918020 0.584448610
0.973310580 0.330992820 0.186122420
0.944650000 0.328166250 0.487352790
0.714459540 0.406982490 0.194776520
0.700307530 0.431340650 0.516141430
0.756996470 0.099174670 0.360056250
0.683505580 0.085139390 0.656022170
0.506452450 0.187629950 0.338149990
0.428114820 0.158398260 0.669668750
0.552391690 0.490675090 0.105948110
0.586060510 0.580699700 0.438297260
0.824349360 0.697363850 0.251657410
0.824149020 0.718565690 0.588977210
0.652802140 0.737542650 0.107740090
0.646635170 0.832397630 0.411159800
0.887759850 0.946286930 0.281802070
0.892843540 0.975695980 0.592290820
0.983298330 0.836294950 0.183095040
0.934845990 0.830274380 0.486236570
0.724966440 0.911211780 0.191862200
0.692207090 0.905235710 0.519136240
0.774412180 0.623699770 0.360005900
0.518377780 0.683120380 0.334445350
0.614519390 0.339316990 0.626783050
0.866556330 0.777178680 0.701448900
0.117718790 0.379660080 0.671033030
0.133371870 0.629996670 0.585923130
0.709862020 0.572410720 0.790728480
0.459185210 0.532726830 0.793333490
0.627073440 0.617031550 0.675792010
0.288730780 0.648401450 0.686281540
0.622127590 0.315723020 0.740395280
0.101348400 0.113740010 0.107680610
0.197921440 0.299495490 0.072960020
0.094136600 0.613779170 0.109975570
0.208235390 0.789805640 0.071278670
0.590553130 0.085610790 0.108457920
0.687296590 0.265743800 0.072000890
0.590823440 0.585313090 0.108729930
0.692785300 0.763477860 0.071324200
0.596139410 0.319728230 0.586455980
0.113241630 0.052357330 0.619772540
0.832041090 0.869985820 0.697179430
0.152907710 0.285030630 0.667438250
0.060054660 0.559912630 0.591828240
0.788125170 0.622947650 0.777190160
0.445993960 0.644142900 0.802453830
0.208069290 0.693517720 0.720578750
0.576343700 0.564857940 0.640602300
0.349281670 0.738816860 0.693387260
0.559740400 0.279167300 0.776276460
0.574214040 0.714557430 0.682839890
0.313722760 0.559711900 0.713464270
0.730319730 0.294634830 0.752080420
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
118 118
119 119
120 120
121 121
122 122
123 123
----------------------------------------------------------------------------------------
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= 344
number of dos NEDOS = 301 number of ions NIONS = 123
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 67 3 22
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 = 644.9 eV augmentation charge cutoff
NELM = 60; 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 -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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 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 = 0.73E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.09 122.05
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 64
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)
0.12634830 0.12972655 0.38623450
0.37201745 0.12362510 0.30737024
0.34103737 0.10455995 0.61464922
0.09872751 0.39717002 0.14989499
0.09172335 0.38162412 0.46278589
0.34976677 0.37051202 0.22884818
0.34709779 0.35664502 0.53680676
0.12715361 0.63085101 0.38219263
0.37791029 0.62392100 0.30688075
0.28576293 0.60110088 0.60915126
0.11181417 0.89568470 0.14680200
0.08658546 0.87565623 0.46378263
0.35791820 0.87141575 0.22871352
0.34461710 0.85101045 0.54032384
0.62309359 0.17286196 0.38694843
0.86776443 0.09857488 0.30841987
0.81719100 0.11679454 0.61552160
0.59496409 0.36867233 0.14875705
0.59831715 0.42435175 0.46120425
0.84519980 0.34722031 0.22970588
0.83451459 0.34642327 0.53619052
0.63047229 0.67848779 0.38536443
0.87416188 0.60429166 0.30529393
0.80610089 0.66123542 0.65680418
0.60227068 0.86919794 0.14781944
0.58833734 0.92454396 0.46344472
0.85529739 0.84997193 0.22665427
0.83923605 0.85297224 0.54572741
0.95841125 0.38576644 0.65080556
0.58437538 0.22022637 0.67441033
0.60077417 0.51229876 0.74407796
0.06977013 0.01688336 0.10357213
0.07968470 0.03040208 0.43870843
0.29965632 0.24242332 0.26863447
0.36998011 0.19980643 0.55841871
0.15260002 0.27034260 0.10782132
0.15436976 0.27823621 0.41520947
0.41635634 0.49124273 0.26811189
0.36133374 0.45328708 0.59318930
0.46336809 0.31058944 0.18431180
0.44662731 0.37660005 0.48088109
0.22090135 0.43717337 0.19462680
0.19212751 0.38446917 0.51660393
0.26552589 0.07192381 0.35652022
0.18197999 0.11157443 0.63732224
0.01219944 0.14636477 0.33635228
0.90604159 0.22399396 0.65614089
0.04897451 0.52200194 0.10993534
0.06908592 0.52875789 0.43149293
0.30650920 0.74382251 0.26845801
0.37383396 0.70065399 0.56577081
0.16398819 0.76428391 0.10687986
0.14223118 0.77995620 0.41235100
0.41994073 0.99391404 0.26852557
0.38226922 0.95193419 0.59394631
0.47478581 0.81106932 0.18581940
0.43802702 0.87190775 0.48386380
0.23170701 0.93664908 0.19239746
0.18724976 0.87883161 0.51968607
0.27526972 0.57903655 0.35864770
0.02691607 0.64397434 0.32721162
0.89294039 0.52329350 0.67978052
0.55615928 0.98948204 0.10474082
0.57373660 0.08192926 0.44172736
0.81562465 0.19658521 0.25671636
0.78052267 0.19584243 0.55591638
0.64868625 0.23849497 0.10850394
0.65700345 0.32636204 0.41043862
0.87727147 0.44655919 0.28378564
0.92292344 0.42591802 0.58444861
0.97331058 0.33099282 0.18612242
0.94465000 0.32816625 0.48735279
0.71445954 0.40698249 0.19477652
0.70030753 0.43134065 0.51614143
0.75699647 0.09917467 0.36005625
0.68350558 0.08513939 0.65602217
0.50645245 0.18762995 0.33814999
0.42811482 0.15839826 0.66966875
0.55239169 0.49067509 0.10594811
0.58606051 0.58069970 0.43829726
0.82434936 0.69736385 0.25165741
0.82414902 0.71856569 0.58897721
0.65280214 0.73754265 0.10774009
0.64663517 0.83239763 0.41115980
0.88775985 0.94628693 0.28180207
0.89284354 0.97569598 0.59229082
0.98329833 0.83629495 0.18309504
0.93484599 0.83027438 0.48623657
0.72496644 0.91121178 0.19186220
0.69220709 0.90523571 0.51913624
0.77441218 0.62369977 0.36000590
0.51837778 0.68312038 0.33444535
0.61451939 0.33931699 0.62678305
0.86655633 0.77717868 0.70144890
0.11771879 0.37966008 0.67103303
0.13337187 0.62999667 0.58592313
0.70986202 0.57241072 0.79072848
0.45918521 0.53272683 0.79333349
0.62707344 0.61703155 0.67579201
0.28873078 0.64840145 0.68628154
0.62212759 0.31572302 0.74039528
0.10134840 0.11374001 0.10768061
0.19792144 0.29949549 0.07296002
0.09413660 0.61377917 0.10997557
0.20823539 0.78980564 0.07127867
0.59055313 0.08561079 0.10845792
0.68729659 0.26574380 0.07200089
0.59082344 0.58531309 0.10872993
0.69278530 0.76347786 0.07132420
0.59613941 0.31972823 0.58645598
0.11324163 0.05235733 0.61977254
0.83204109 0.86998582 0.69717943
0.15290771 0.28503063 0.66743825
0.06005466 0.55991263 0.59182824
0.78812517 0.62294765 0.77719016
0.44599396 0.64414290 0.80245383
0.20806929 0.69351772 0.72057875
0.57634370 0.56485794 0.64060230
0.34928167 0.73881686 0.69338726
0.55974040 0.27916730 0.77627646
0.57421404 0.71455743 0.68283989
0.31372276 0.55971190 0.71346427
0.73031973 0.29463483 0.75208042
position of ions in cartesian coordinates (Angst):
1.23117827 1.26409702 9.04857827
3.62505708 1.20464253 7.20097162
3.32317727 1.01886561 14.39980524
0.96203245 3.87015177 3.51169186
0.89378167 3.71866754 10.84199974
3.40823933 3.61038769 5.36138193
3.38223194 3.47526320 12.57613700
1.23902546 6.14721411 8.95388663
3.68247880 6.07968588 7.18950401
2.78456543 5.85731933 14.27100079
1.08955305 8.72783834 3.43923028
0.84371643 8.53267452 10.86535105
3.48766947 8.49135392 5.35822716
3.35805930 8.29251815 12.65853402
6.07162333 1.68442225 9.06530399
8.45577429 0.96054517 7.22556202
7.96297061 1.13808337 14.42024308
5.79752048 3.59246116 3.48503257
5.83019377 4.13501924 10.80494558
8.23589732 3.38342581 5.38147585
8.13177721 3.37565920 12.56169992
6.14352374 6.61140214 9.02819455
8.51811309 5.88841131 7.15232850
7.85490502 6.44328953 15.38739815
5.86871823 8.46974287 3.46306654
5.73294731 9.00905220 10.85743460
8.33429146 8.28239848 5.30998371
8.17778463 8.31163446 12.78512713
9.33906591 3.75903164 15.24686440
5.69434070 2.14595622 15.79986940
5.85413576 4.99200305 17.43202034
0.67986247 0.16451686 2.42645472
0.77647322 0.29624760 10.27792071
2.91994707 2.36225041 6.29348240
3.60520459 1.94697779 13.08245484
1.48698343 2.63430480 2.52600338
1.50422834 2.71122267 9.72739460
4.05710941 4.78682636 6.28123956
3.52095159 4.41697436 13.89704910
4.51520695 3.02648289 4.31799787
4.35207943 3.66971140 11.26592829
2.15253344 4.25995721 4.55965439
1.87215194 3.74639062 12.10283156
2.58736924 0.70084862 8.35244163
1.77327126 1.08721695 14.93098150
0.11887525 1.42622516 7.87995358
8.82875919 2.18266882 15.37185881
0.47722330 5.08655394 2.57552997
0.67319531 5.15238608 10.10887829
2.98672373 7.24804456 6.28934835
3.64275773 6.82739669 13.25469749
1.59795340 7.44742699 2.50394716
1.38594613 7.60014280 9.66042728
4.09203685 9.68501646 6.29093113
3.72495361 9.27595137 13.91478409
4.62646486 7.90331900 4.35331744
4.26827545 8.49614813 11.33580627
2.25782725 9.12700836 4.50742613
1.82462158 8.56361643 12.17503895
2.68231624 5.64231743 8.40228355
0.26227880 6.27509204 7.66580913
8.70109690 5.09913932 15.92568049
5.41939400 9.64182963 2.45383441
5.59067303 0.79834493 10.34864724
7.94770759 1.91558919 6.01426873
7.60566266 1.90835131 13.02383106
6.32100640 2.32397131 2.54199559
6.40205186 3.18017615 9.61562465
8.54841393 4.35141565 6.64843916
8.99326133 4.15028148 13.69227501
9.48424975 3.22529996 4.36041650
9.20497189 3.19775695 11.41754521
6.96192238 3.96576762 4.56316198
6.82402067 4.20312132 12.09199626
7.37641584 0.96638972 8.43528261
6.66029709 0.82962546 15.36907747
4.93503474 1.82832627 7.92206976
4.17168780 1.54348333 15.68878518
5.38268139 4.78129509 2.48211842
5.71076115 5.65852370 10.26828795
8.03272396 6.79533651 5.89574927
8.03077178 7.00193402 13.79836960
6.36111295 7.18685160 2.52410035
6.30102002 8.11114887 9.63252022
8.65061606 9.22092266 6.60196872
8.70015316 9.50749385 13.87599980
9.58157358 8.14912561 4.28949201
9.10943848 8.09045925 11.39139477
7.06430498 8.87913917 4.49488623
6.74508739 8.82090643 12.16215771
7.54612009 6.07753014 8.43410302
5.05123897 6.65654358 7.83527864
5.98807358 3.30641333 14.68407272
8.44400218 7.57307776 16.43332037
1.14708956 3.69952931 15.72074710
1.29961818 6.13888915 13.72681959
6.91712268 5.57775323 18.52493380
4.47444763 5.19106070 18.58596314
6.11040426 6.01255287 15.83223896
2.81348511 6.31823122 16.07798431
6.06221032 3.07650614 17.34574369
0.98757124 1.10831905 2.52270687
1.92860985 2.91837989 1.70928400
0.91729715 5.98086064 2.57647246
2.02911228 7.69611889 1.66989387
5.75453868 0.83421893 2.54091744
6.69723791 2.58949263 1.68681381
5.75717266 5.70347805 2.54729001
6.75072165 7.43957258 1.67096053
5.80897318 3.11553419 13.73930303
1.10346268 0.51018658 14.51983274
8.10767463 8.47742023 16.33329659
1.48998166 2.77742967 15.63652974
0.58519182 5.45596784 13.86516262
7.67974386 6.07020124 18.20776237
4.34590786 6.27673454 18.79963154
2.02749374 6.75785859 16.88148837
5.61607744 5.50415652 15.00782569
3.40351236 7.19926791 16.24445484
5.45428957 2.72029550 18.18635650
5.59532535 6.96287626 15.99735443
3.05701496 5.45401186 16.71481261
7.11646915 2.87101607 17.61949941
--------------------------------------------------------------------------------------------------------
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 341593. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12443. kBytes
fftplans : 19807. kBytes
grid : 51167. kBytes
one-center: 377. kBytes
wavefun : 227799. 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 1348
Maximum index for augmentation-charges 1034 (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 : 2920
total energy-change (2. order) : 0.4092811E+04 (-0.2368711E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -72243.59861708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.74698383
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = -0.00245952
eigenvalues EBANDS = -1914.64669369
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4092.81129545 eV
energy without entropy = 4092.81375497 energy(sigma->0) = 4092.81211529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.4557202E+04 (-0.4453018E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -72243.59861708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.74698383
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.02805613
eigenvalues EBANDS = -6471.87949763
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.39099284 eV
energy without entropy = -464.41904898 energy(sigma->0) = -464.40034489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.5043767E+03 (-0.5020060E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -72243.59861708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.74698383
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01160245
eigenvalues EBANDS = -6976.23973437
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -968.76768326 eV
energy without entropy = -968.77928571 energy(sigma->0) = -968.77155075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.1217978E+02 (-0.1213891E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -72243.59861708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.74698383
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -6988.41950955
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.94746460 eV
energy without entropy = -980.95906089 energy(sigma->0) = -980.95133003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.4013827E+00 (-0.4008758E+00)
number of electron 559.9999784 magnetization
augmentation part 49.9220079 magnetization
Broyden mixing:
rms(total) = 0.80862E+01 rms(broyden)= 0.80808E+01
rms(prec ) = 0.84077E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -72243.59861708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.74698383
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -6988.82089218
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.34884728 eV
energy without entropy = -981.36044352 energy(sigma->0) = -981.35271270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1104886E+03 (-0.4672700E+02)
number of electron 559.9999820 magnetization
augmentation part 40.5185437 magnetization
Broyden mixing:
rms(total) = 0.37610E+01 rms(broyden)= 0.37587E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -73534.43844952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1767.91413934
PAW double counting = 44942.40145709 -44541.55207626
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -5647.53173236
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -870.86025571 eV
energy without entropy = -870.87185309 energy(sigma->0) = -870.86412150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.1070627E+01 (-0.1598498E+01)
number of electron 559.9999821 magnetization
augmentation part 39.8581253 magnetization
Broyden mixing:
rms(total) = 0.14821E+01 rms(broyden)= 0.14819E+01
rms(prec ) = 0.15124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.2751 1.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -73746.71919615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1779.57640827
PAW double counting = 64383.61830636 -63982.47499657
entropy T*S EENTRO = 0.01169938
eigenvalues EBANDS = -5446.13665867
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.78962876 eV
energy without entropy = -869.80132814 energy(sigma->0) = -869.79352855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) : 0.5016922E+00 (-0.1225506E+00)
number of electron 559.9999821 magnetization
augmentation part 40.0682085 magnetization
Broyden mixing:
rms(total) = 0.60712E+00 rms(broyden)= 0.60710E+00
rms(prec ) = 0.62613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
1.0813 1.0813 2.4700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -73849.53560815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1784.10639252
PAW double counting = 74236.58775732 -73835.51320369
entropy T*S EENTRO = 0.01163298
eigenvalues EBANDS = -5347.27971612
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.28793651 eV
energy without entropy = -869.29956950 energy(sigma->0) = -869.29181418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.1126758E+00 (-0.4665858E-01)
number of electron 559.9999821 magnetization
augmentation part 39.9886748 magnetization
Broyden mixing:
rms(total) = 0.92529E-01 rms(broyden)= 0.92482E-01
rms(prec ) = 0.10627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.4718 1.3583 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -73978.89814706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.34673038
PAW double counting = 81963.70260025 -81563.19060254
entropy T*S EENTRO = 0.01160697
eigenvalues EBANDS = -5223.48225733
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17526071 eV
energy without entropy = -869.18686768 energy(sigma->0) = -869.17912970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.2134555E-02 (-0.6779353E-02)
number of electron 559.9999821 magnetization
augmentation part 39.9627522 magnetization
Broyden mixing:
rms(total) = 0.61663E-01 rms(broyden)= 0.61635E-01
rms(prec ) = 0.73238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
2.4998 1.7266 1.0246 1.0246 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74002.61291796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.84616982
PAW double counting = 81580.78516347 -81180.22236771
entropy T*S EENTRO = 0.01163558
eigenvalues EBANDS = -5200.31561798
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17312616 eV
energy without entropy = -869.18476174 energy(sigma->0) = -869.17700468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.6097519E-02 (-0.1061291E-02)
number of electron 559.9999821 magnetization
augmentation part 39.9680776 magnetization
Broyden mixing:
rms(total) = 0.30644E-01 rms(broyden)= 0.30637E-01
rms(prec ) = 0.43047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.4380 2.4380 1.0343 1.0343 0.9939 0.9939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74020.02290386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.08919039
PAW double counting = 81359.78645955 -80959.13936265
entropy T*S EENTRO = 0.01163366
eigenvalues EBANDS = -5183.22685435
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.16702864 eV
energy without entropy = -869.17866229 energy(sigma->0) = -869.17090652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.4244821E-02 (-0.6401101E-03)
number of electron 559.9999821 magnetization
augmentation part 39.9668923 magnetization
Broyden mixing:
rms(total) = 0.13138E-01 rms(broyden)= 0.13128E-01
rms(prec ) = 0.24675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
2.9574 2.4959 1.1484 1.1484 0.9536 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74038.91335468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.28556964
PAW double counting = 81119.63130904 -80718.92507048
entropy T*S EENTRO = 0.01162454
eigenvalues EBANDS = -5164.58767049
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.16278382 eV
energy without entropy = -869.17440835 energy(sigma->0) = -869.16665866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.1101398E-02 (-0.4430099E-03)
number of electron 559.9999821 magnetization
augmentation part 39.9698242 magnetization
Broyden mixing:
rms(total) = 0.12258E-01 rms(broyden)= 0.12250E-01
rms(prec ) = 0.18212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.9952 2.5142 1.4807 1.0762 1.0762 0.9927 0.9927 0.9527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74054.56995256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.39864856
PAW double counting = 81054.88084806 -80654.13619034
entropy T*S EENTRO = 0.01163289
eigenvalues EBANDS = -5149.08368045
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.16388521 eV
energy without entropy = -869.17551811 energy(sigma->0) = -869.16776285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4445211E-02 (-0.2575339E-03)
number of electron 559.9999821 magnetization
augmentation part 39.9684325 magnetization
Broyden mixing:
rms(total) = 0.72981E-02 rms(broyden)= 0.72891E-02
rms(prec ) = 0.11276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
3.4074 2.5221 2.3050 1.0840 1.0840 1.0489 1.0489 0.9227 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74064.65517370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.43312335
PAW double counting = 81111.71125171 -80710.97236478
entropy T*S EENTRO = 0.01163706
eigenvalues EBANDS = -5139.03161268
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.16833043 eV
energy without entropy = -869.17996748 energy(sigma->0) = -869.17220945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.4892891E-02 (-0.9287546E-04)
number of electron 559.9999821 magnetization
augmentation part 39.9671972 magnetization
Broyden mixing:
rms(total) = 0.32703E-02 rms(broyden)= 0.32652E-02
rms(prec ) = 0.53320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
5.1336 2.7498 2.4657 1.0731 1.0731 1.1132 1.1132 0.9204 0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74074.18624990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.46745762
PAW double counting = 81151.39871357 -80750.66074989
entropy T*S EENTRO = 0.01163429
eigenvalues EBANDS = -5129.53883763
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17322332 eV
energy without entropy = -869.18485761 energy(sigma->0) = -869.17710141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.2364032E-02 (-0.5772124E-04)
number of electron 559.9999821 magnetization
augmentation part 39.9668017 magnetization
Broyden mixing:
rms(total) = 0.29758E-02 rms(broyden)= 0.29734E-02
rms(prec ) = 0.37678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
5.4312 2.7494 2.4465 1.0321 1.0321 1.1385 1.1385 0.9419 0.9875 0.9875
0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74078.74459715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.47676389
PAW double counting = 81158.09978632 -80757.36236866
entropy T*S EENTRO = 0.01163671
eigenvalues EBANDS = -5124.99161708
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17558735 eV
energy without entropy = -869.18722406 energy(sigma->0) = -869.17946625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) :-0.8722359E-03 (-0.1008269E-04)
number of electron 559.9999821 magnetization
augmentation part 39.9670254 magnetization
Broyden mixing:
rms(total) = 0.21758E-02 rms(broyden)= 0.21752E-02
rms(prec ) = 0.28131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
5.6616 2.7999 2.4454 1.6047 1.1610 1.1610 1.0615 0.9516 1.0122 1.0122
1.0499 1.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74079.47947425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.47369673
PAW double counting = 81150.07725166 -80749.33947269
entropy T*S EENTRO = 0.01163804
eigenvalues EBANDS = -5124.25490769
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17645958 eV
energy without entropy = -869.18809762 energy(sigma->0) = -869.18033893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.1233696E-02 (-0.7471994E-05)
number of electron 559.9999821 magnetization
augmentation part 39.9669551 magnetization
Broyden mixing:
rms(total) = 0.10775E-02 rms(broyden)= 0.10766E-02
rms(prec ) = 0.14494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
6.7290 3.0340 2.5110 2.2616 0.9847 0.9847 1.2030 1.0966 1.0966 0.9892
0.9892 0.9437 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74080.44743433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.47065913
PAW double counting = 81147.12678801 -80746.38995575
entropy T*S EENTRO = 0.01163847
eigenvalues EBANDS = -5123.28419743
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17769328 eV
energy without entropy = -869.18933175 energy(sigma->0) = -869.18157277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.4406573E-03 (-0.2511347E-05)
number of electron 559.9999821 magnetization
augmentation part 39.9671941 magnetization
Broyden mixing:
rms(total) = 0.94059E-03 rms(broyden)= 0.94034E-03
rms(prec ) = 0.11073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8501
7.1115 3.3054 2.6377 2.4079 0.9863 0.9863 1.3630 1.0920 1.0920 1.0383
1.0383 0.9972 0.9972 0.8478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74080.88985517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.46788885
PAW double counting = 81146.37565529 -80745.63878376
entropy T*S EENTRO = 0.01163926
eigenvalues EBANDS = -5122.83948703
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17813394 eV
energy without entropy = -869.18977320 energy(sigma->0) = -869.18201369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.1754108E-03 (-0.2112953E-05)
number of electron 559.9999821 magnetization
augmentation part 39.9672569 magnetization
Broyden mixing:
rms(total) = 0.56960E-03 rms(broyden)= 0.56887E-03
rms(prec ) = 0.66248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
7.3954 3.3904 2.6062 2.4775 1.2423 1.2423 1.1303 1.1303 1.0574 1.0574
0.9083 0.9550 0.9550 0.9757 0.9757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74081.00845415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.46828715
PAW double counting = 81144.59611078 -80743.85915264
entropy T*S EENTRO = 0.01163965
eigenvalues EBANDS = -5122.72154878
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17830935 eV
energy without entropy = -869.18994900 energy(sigma->0) = -869.18218923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4653814E-04 (-0.4185964E-06)
number of electron 559.9999821 magnetization
augmentation part 39.9672284 magnetization
Broyden mixing:
rms(total) = 0.38452E-03 rms(broyden)= 0.38439E-03
rms(prec ) = 0.45368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
7.7222 3.7762 2.7140 2.4233 1.4717 1.4717 0.9841 0.9841 1.1226 1.1226
1.1371 1.1371 0.9846 0.9846 0.9521 0.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74081.04728399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.46870737
PAW double counting = 81144.12612001 -80743.38900824
entropy T*S EENTRO = 0.01163960
eigenvalues EBANDS = -5122.68333925
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17835589 eV
energy without entropy = -869.18999549 energy(sigma->0) = -869.18223575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3660641E-04 (-0.4631115E-06)
number of electron 559.9999821 magnetization
augmentation part 39.9671857 magnetization
Broyden mixing:
rms(total) = 0.23325E-03 rms(broyden)= 0.23306E-03
rms(prec ) = 0.26747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
7.8274 4.2841 2.8013 2.4737 1.7768 1.4443 1.1037 1.1037 1.0124 1.0124
1.1227 1.1227 0.9654 0.9654 0.9388 0.8529 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74081.08359670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.46944220
PAW double counting = 81144.88985729 -80744.15262272
entropy T*S EENTRO = 0.01163954
eigenvalues EBANDS = -5122.64792072
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17839249 eV
energy without entropy = -869.19003204 energy(sigma->0) = -869.18227234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6159324E-05 (-0.1932419E-06)
number of electron 559.9999821 magnetization
augmentation part 39.9671857 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42784.45454650
-Hartree energ DENC = -74081.09824567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1791.46971367
PAW double counting = 81144.81510477 -80744.07774830
entropy T*S EENTRO = 0.01163961
eigenvalues EBANDS = -5122.63367136
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -869.17839865 eV
energy without entropy = -869.19003826 energy(sigma->0) = -869.18227852
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -90.1897 2 -90.2279 3 -90.2893 4 -89.9199 5 -90.2432
6 -90.1791 7 -90.3369 8 -90.2381 9 -90.2178 10 -89.3345
11 -89.9005 12 -90.2386 13 -90.1685 14 -90.0254 15 -90.3339
16 -90.1972 17 -90.6505 18 -89.9269 19 -90.4228 20 -90.1467
21 -90.3173 22 -90.1811 23 -90.1456 24 -89.9362 25 -89.9137
26 -90.3240 27 -90.1427 28 -90.8920 29 -90.3505 30 -89.8452
31 -89.1316 32 -75.4212 33 -76.0839 34 -76.0972 35 -76.3305
36 -76.4263 37 -76.0570 38 -76.1094 39 -75.9031 40 -76.0197
41 -76.4566 42 -76.0334 43 -76.2959 44 -76.1048 45 -76.5089
46 -76.0971 47 -76.4217 48 -75.4390 49 -76.2150 50 -76.0699
51 -75.6213 52 -76.4086 53 -76.1863 54 -76.1024 55 -76.1673
56 -76.0129 57 -76.0985 58 -76.0153 59 -76.0497 60 -76.1342
61 -76.0839 62 -76.0484 63 -75.4455 64 -76.2733 65 -76.0711
66 -76.3818 67 -76.4678 68 -76.3709 69 -76.0798 70 -76.4299
71 -76.0316 72 -76.1994 73 -76.0133 74 -76.5756 75 -76.1617
76 -76.2235 77 -76.2040 78 -76.2690 79 -75.4547 80 -76.1178
81 -76.0524 82 -76.1146 83 -76.4568 84 -76.0793 85 -76.0975
86 -76.5049 87 -76.0134 88 -76.2594 89 -75.9984 90 -76.1046
91 -76.1376 92 -76.1445 93 -76.0712 94 -75.8944 95 -75.9457
96 -75.3140 97 -75.1024 98 -74.8908 99 -53.2391 100 -53.0440
101 -53.5459 102 -38.9070 103 -40.6384 104 -38.9389 105 -40.6148
106 -38.9134 107 -40.6696 108 -38.9313 109 -40.6587 110 -40.3266
111 -40.5558 112 -40.2137 113 -39.6871 114 -39.3700 115 -39.4688
116 -38.1746 117 -36.3252 118 -37.1417 119 -37.1515 120 -37.4104
121 -37.3399 122 -36.6286 123 -37.4740
E-fermi : -1.1461 XC(G=0): -6.2689 alpha+bet : -6.0061
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7646 2.00000
3 -21.6221 2.00000
4 -21.5599 2.00000
5 -21.5026 2.00000
6 -21.4547 2.00000
7 -21.4153 2.00000
8 -21.3629 2.00000
9 -21.3518 2.00000
10 -21.2844 2.00000
11 -21.2380 2.00000
12 -21.1998 2.00000
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14 -21.0714 2.00000
15 -20.9784 2.00000
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19 -20.8767 2.00000
20 -20.8355 2.00000
21 -20.7489 2.00000
22 -20.7147 2.00000
23 -20.6002 2.00000
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25 -20.5029 2.00000
26 -20.4477 2.00000
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73 -10.9180 2.00000
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79 -10.5279 2.00000
80 -10.3093 2.00000
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84 -9.9283 2.00000
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90 -9.4880 2.00000
91 -9.1773 2.00000
92 -8.9738 2.00000
93 -8.9081 2.00000
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95 -8.8194 2.00000
96 -8.7631 2.00000
97 -8.7026 2.00000
98 -8.6783 2.00000
99 -8.6109 2.00000
100 -8.5513 2.00000
101 -8.4578 2.00000
102 -8.3370 2.00000
103 -8.2490 2.00000
104 -8.2188 2.00000
105 -8.1749 2.00000
106 -8.0890 2.00000
107 -8.0317 2.00000
108 -8.0173 2.00000
109 -8.0014 2.00000
110 -7.9675 2.00000
111 -7.9389 2.00000
112 -7.9130 2.00000
113 -7.9065 2.00000
114 -7.8738 2.00000
115 -7.8613 2.00000
116 -7.8467 2.00000
117 -7.8316 2.00000
118 -7.8248 2.00000
119 -7.7911 2.00000
120 -7.7473 2.00000
121 -7.7068 2.00000
122 -7.6731 2.00000
123 -7.6356 2.00000
124 -7.6307 2.00000
125 -7.5818 2.00000
126 -7.5381 2.00000
127 -7.4996 2.00000
128 -7.4847 2.00000
129 -7.4542 2.00000
130 -7.4329 2.00000
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133 -7.2478 2.00000
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135 -6.9935 2.00000
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139 -6.1746 2.00000
140 -6.0719 2.00000
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144 -5.6758 2.00000
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148 -5.5246 2.00000
149 -5.5084 2.00000
150 -5.4673 2.00000
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152 -5.4443 2.00000
153 -5.4132 2.00000
154 -5.3814 2.00000
155 -5.3558 2.00000
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157 -5.3202 2.00000
158 -5.2908 2.00000
159 -5.2660 2.00000
160 -5.2113 2.00000
161 -5.1932 2.00000
162 -5.1774 2.00000
163 -5.1583 2.00000
164 -5.1509 2.00000
165 -5.0785 2.00000
166 -5.0532 2.00000
167 -5.0261 2.00000
168 -5.0032 2.00000
169 -5.0011 2.00000
170 -4.9769 2.00000
171 -4.9686 2.00000
172 -4.9218 2.00000
173 -4.9132 2.00000
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175 -4.8587 2.00000
176 -4.8211 2.00000
177 -4.8017 2.00000
178 -4.7874 2.00000
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180 -4.7460 2.00000
181 -4.7077 2.00000
182 -4.7011 2.00000
183 -4.6721 2.00000
184 -4.6497 2.00000
185 -4.6302 2.00000
186 -4.6248 2.00000
187 -4.5872 2.00000
188 -4.5676 2.00000
189 -4.5349 2.00000
190 -4.5005 2.00000
191 -4.4813 2.00000
192 -4.4655 2.00000
193 -4.4512 2.00000
194 -4.3766 2.00000
195 -4.3652 2.00000
196 -4.3445 2.00000
197 -4.3291 2.00000
198 -4.3078 2.00000
199 -4.2930 2.00000
200 -4.2708 2.00000
201 -4.2615 2.00000
202 -4.2390 2.00000
203 -4.1959 2.00000
204 -4.1689 2.00000
205 -4.1354 2.00000
206 -4.1189 2.00000
207 -4.0985 2.00000
208 -4.0649 2.00000
209 -4.0514 2.00000
210 -4.0138 2.00000
211 -4.0021 2.00000
212 -3.9338 2.00000
213 -3.9064 2.00000
214 -3.9030 2.00000
215 -3.8632 2.00000
216 -3.8559 2.00000
217 -3.8385 2.00000
218 -3.8166 2.00000
219 -3.7988 2.00000
220 -3.7799 2.00000
221 -3.7733 2.00000
222 -3.7248 2.00000
223 -3.7108 2.00000
224 -3.6845 2.00000
225 -3.6739 2.00000
226 -3.6421 2.00000
227 -3.6192 2.00000
228 -3.6189 2.00000
229 -3.5760 2.00000
230 -3.5554 2.00000
231 -3.5482 2.00000
232 -3.5242 2.00000
233 -3.4989 2.00000
234 -3.4950 2.00000
235 -3.4754 2.00000
236 -3.4463 2.00000
237 -3.4275 2.00000
238 -3.4122 2.00000
239 -3.3831 2.00000
240 -3.3419 2.00000
241 -3.3334 2.00000
242 -3.3136 2.00000
243 -3.2880 2.00000
244 -3.2725 2.00000
245 -3.2404 2.00000
246 -3.2041 2.00000
247 -3.1935 2.00000
248 -3.1722 2.00000
249 -3.1659 2.00000
250 -3.1487 2.00000
251 -3.1154 2.00000
252 -3.0855 2.00000
253 -3.0703 2.00000
254 -3.0457 2.00000
255 -3.0202 2.00000
256 -3.0033 2.00000
257 -3.0002 2.00000
258 -2.9825 2.00000
259 -2.9787 2.00000
260 -2.9310 2.00000
261 -2.9179 2.00000
262 -2.9125 2.00000
263 -2.8917 2.00000
264 -2.8207 2.00000
265 -2.7854 2.00000
266 -2.7741 2.00000
267 -2.7155 2.00000
268 -2.7048 2.00000
269 -2.6841 2.00000
270 -2.6653 2.00000
271 -2.6281 2.00000
272 -2.5869 2.00000
273 -2.5304 2.00000
274 -2.4665 2.00000
275 -2.4015 2.00000
276 -2.3948 2.00000
277 -2.3490 2.00000
278 -2.1554 2.00000
279 -1.7737 2.00008
280 -1.3169 2.00521
281 2.8885 -0.00000
282 3.1993 -0.00000
283 3.6527 -0.00000
284 4.0672 -0.00000
285 4.3571 0.00000
286 4.4806 0.00000
287 4.5016 0.00000
288 4.5132 0.00000
289 4.6815 0.00000
290 4.8097 0.00000
291 4.9728 0.00000
292 5.0011 0.00000
293 5.0310 0.00000
294 5.1850 0.00000
295 5.2039 0.00000
296 5.2677 0.00000
297 5.2800 0.00000
298 5.3602 0.00000
299 5.4209 0.00000
300 5.4877 0.00000
301 5.5610 0.00000
302 5.5978 0.00000
303 5.6490 0.00000
304 5.7235 0.00000
305 5.8196 0.00000
306 5.8729 0.00000
307 5.8854 0.00000
308 6.0338 0.00000
309 6.0837 0.00000
310 6.1400 0.00000
311 6.1537 0.00000
312 6.2057 0.00000
313 6.2615 0.00000
314 6.2809 0.00000
315 6.3010 0.00000
316 6.3211 0.00000
317 6.3915 0.00000
318 6.4029 0.00000
319 6.4567 0.00000
320 6.4875 0.00000
321 6.5079 0.00000
322 6.5277 0.00000
323 6.5766 0.00000
324 6.6091 0.00000
325 6.6317 0.00000
326 6.6819 0.00000
327 6.6966 0.00000
328 6.7540 0.00000
329 6.7598 0.00000
330 6.8046 0.00000
331 6.8178 0.00000
332 6.8656 0.00000
333 6.8980 0.00000
334 6.9094 0.00000
335 6.9175 0.00000
336 6.9335 0.00000
337 6.9633 0.00000
338 6.9975 0.00000
339 7.0205 0.00000
340 7.0288 0.00000
341 7.0510 0.00000
342 7.1533 0.00000
343 7.1623 0.00000
344 7.1822 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0226 2.00000
2 -21.7889 2.00000
3 -21.6541 2.00000
4 -21.5911 2.00000
5 -21.4847 2.00000
6 -21.4290 2.00000
7 -21.3649 2.00000
8 -21.3445 2.00000
9 -21.2986 2.00000
10 -21.2647 2.00000
11 -21.2536 2.00000
12 -21.2302 2.00000
13 -21.2090 2.00000
14 -21.1996 2.00000
15 -21.1209 2.00000
16 -20.9748 2.00000
17 -20.9360 2.00000
18 -20.7890 2.00000
19 -20.7542 2.00000
20 -20.7435 2.00000
21 -20.6971 2.00000
22 -20.6469 2.00000
23 -20.6017 2.00000
24 -20.5889 2.00000
25 -20.5605 2.00000
26 -20.5448 2.00000
27 -20.4255 2.00000
28 -20.3306 2.00000
29 -20.3038 2.00000
30 -20.2702 2.00000
31 -20.2175 2.00000
32 -20.2025 2.00000
33 -20.2007 2.00000
34 -20.1695 2.00000
35 -20.0930 2.00000
36 -20.0464 2.00000
37 -20.0358 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.787 37.385 -0.001 -0.001 -0.001 -0.002 -0.003 -0.001
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total augmentation occupancy 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 485.29640 485.29640 485.29640
Ewald 53766.52908 54353.21129-65335.47421 237.67862 292.06168 -476.39253
Hartree 63718.07629 63766.14147-53403.10561 150.82952 303.53426 -307.52541
E(xc) -2582.13496 -2578.94537 -2581.76111 1.33874 0.05370 -0.77457
Local ************************110908.48296 -344.06550 -608.78568 748.47516
n-local -745.68085 -739.24491 -720.84194 -8.51094 -2.64723 -1.51167
augment 314.64626 306.94421 307.86535 -1.79599 1.01037 2.27559
Kinetic 10403.37441 10273.65781 10294.75681 -26.85908 11.94326 42.33701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.5578174 -25.8323533 -44.7813480 8.6153754 -2.8296536 6.8835767
in kB -9.0446630 -18.6055364 -32.2533913 6.2051520 -2.0380344 4.9578385
external PRESSURE = -19.9678636 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.338E+02 0.240E+02 0.116E+03 0.435E+02 -.313E+02 -.101E+03 -.970E+01 0.730E+01 -.144E+02 0.281E-04 -.303E-04 0.482E-03
-.230E+02 -.520E+02 0.289E+03 0.287E+02 0.652E+02 -.300E+03 -.570E+01 -.132E+02 0.114E+02 0.325E-05 0.173E-04 0.575E-03
0.314E+02 -.980E+02 -.659E+03 -.205E+02 0.129E+03 0.674E+03 -.109E+02 -.309E+02 -.161E+02 0.278E-03 0.219E-03 0.371E-03
-.112E+03 -.141E+03 -.892E+03 0.138E+03 0.126E+03 0.916E+03 -.257E+02 0.150E+02 -.242E+02 -.258E-03 -.430E-03 0.443E-03
-.122E+03 -.138E+02 -.903E+03 0.141E+03 0.455E+02 0.918E+03 -.194E+02 -.317E+02 -.144E+02 -.425E-03 0.214E-05 0.786E-03
0.621E+02 -.126E+03 -.543E+03 -.672E+02 0.157E+03 0.526E+03 0.311E+01 -.317E+02 0.160E+02 -.195E-03 -.278E-03 0.159E-03
-.872E+02 -.585E+02 -.773E+03 0.754E+02 0.502E+02 0.808E+03 0.126E+02 0.852E+01 -.351E+02 0.626E-03 -.314E-03 0.257E-03
0.163E+03 0.282E+01 -.689E+03 -.177E+03 -.294E+02 0.701E+03 0.144E+02 0.300E+02 -.132E+02 -.539E-03 -.540E-03 0.535E-03
0.559E+02 -.719E+02 -.471E+03 -.539E+02 0.700E+02 0.472E+03 -.246E+01 0.180E+01 -.714E+00 0.864E-04 -.220E-04 0.323E-03
0.298E+02 -.688E+02 -.555E+03 -.315E+02 0.670E+02 0.553E+03 0.143E+00 0.218E+01 0.436E+01 0.252E-04 -.214E-03 0.714E-03
0.891E+01 0.645E+02 -.557E+03 -.100E+02 -.622E+02 0.555E+03 0.960E+00 -.216E+01 0.206E+01 0.195E-03 0.306E-03 0.433E-03
-.121E+02 -.495E+02 0.132E+03 0.143E+02 0.564E+02 -.131E+03 -.212E+01 -.687E+01 -.534E+00 0.835E-04 0.207E-03 -.131E-04
-.436E+02 -.176E+02 0.208E+03 0.475E+02 0.198E+02 -.215E+03 -.382E+01 -.226E+01 0.708E+01 -.151E-03 -.198E-03 0.106E-03
-.197E+02 -.467E+02 0.138E+03 0.228E+02 0.532E+02 -.138E+03 -.307E+01 -.656E+01 0.130E+00 0.106E-03 0.260E-03 0.620E-04
-.431E+02 -.138E+02 0.208E+03 0.468E+02 0.157E+02 -.216E+03 -.373E+01 -.196E+01 0.721E+01 -.163E-03 0.289E-04 0.130E-03
-.144E+02 -.492E+02 0.133E+03 0.167E+02 0.559E+02 -.132E+03 -.229E+01 -.675E+01 -.476E+00 0.105E-03 0.204E-03 0.464E-04
-.410E+02 -.151E+02 0.210E+03 0.442E+02 0.172E+02 -.217E+03 -.327E+01 -.211E+01 0.739E+01 -.298E-04 -.174E-03 0.121E-03
-.169E+02 -.485E+02 0.133E+03 0.195E+02 0.552E+02 -.133E+03 -.259E+01 -.670E+01 -.325E+00 0.960E-04 0.231E-03 0.999E-04
-.418E+02 -.149E+02 0.209E+03 0.452E+02 0.169E+02 -.217E+03 -.338E+01 -.199E+01 0.737E+01 -.209E-04 0.473E-05 0.148E-03
0.221E+02 0.925E+01 -.207E+02 -.234E+02 -.105E+02 0.134E+02 0.139E+01 0.135E+01 0.778E+01 0.504E-04 0.191E-04 0.194E-04
0.508E+02 0.582E+02 -.897E+02 -.566E+02 -.630E+02 0.864E+02 0.580E+01 0.485E+01 0.331E+01 0.105E-03 0.193E-03 0.741E-04
0.186E+02 -.838E+02 -.140E+03 -.213E+02 0.917E+02 0.140E+03 0.274E+01 -.783E+01 0.657E+00 -.426E-04 -.673E-04 0.952E-05
-.340E+02 0.658E+02 -.146E+03 0.369E+02 -.730E+02 0.145E+03 -.289E+01 0.727E+01 0.544E+00 -.127E-04 -.939E-04 0.255E-04
0.406E+02 0.221E+02 -.993E+02 -.454E+02 -.262E+02 0.996E+02 0.545E+01 0.495E+01 -.814E+00 -.198E-03 -.156E-03 0.546E-04
-.779E+02 -.535E+02 -.108E+03 0.853E+02 0.582E+02 0.105E+03 -.687E+01 -.447E+01 0.259E+01 0.321E-03 0.585E-04 -.447E-04
0.263E+02 -.801E+02 -.117E+03 -.263E+02 0.808E+02 0.118E+03 0.704E+00 -.477E+01 -.111E+01 -.301E-04 -.249E-03 -.163E-04
0.290E+02 -.319E+02 -.164E+03 -.314E+02 0.322E+02 0.164E+03 0.234E+01 -.146E+01 -.287E+01 0.218E-04 -.166E-03 0.113E-03
0.247E+02 -.252E+01 -.791E+02 -.274E+02 -.268E+00 0.745E+02 0.254E+01 0.274E+01 0.429E+01 0.716E-04 0.262E-04 0.110E-03
-.169E+02 -.561E+02 -.145E+03 0.214E+02 0.612E+02 0.146E+03 -.286E+01 -.486E+01 -.937E+00 -.161E-04 -.157E-03 0.100E-03
0.307E+02 0.374E+02 -.159E+03 -.338E+02 -.393E+02 0.164E+03 0.303E+01 0.172E+01 -.422E+01 0.275E-04 0.129E-03 0.858E-04
0.311E+02 -.595E+02 -.130E+03 -.339E+02 0.645E+02 0.131E+03 0.262E+01 -.471E+01 -.786E+00 0.605E-04 -.725E-04 0.682E-04
0.450E+01 0.238E+02 -.158E+03 -.268E+01 -.280E+02 0.161E+03 -.923E+00 0.430E+01 -.329E+01 -.294E-04 0.257E-04 0.170E-03
-.505E+02 0.278E+02 -.152E+03 0.554E+02 -.286E+02 0.154E+03 -.499E+01 0.991E+00 -.138E+01 0.579E-04 0.990E-04 0.960E-04
-----------------------------------------------------------------------------------------------
-.540E+02 -.882E+02 0.114E+03 0.249E-12 -.409E-12 -.415E-11 0.540E+02 0.883E+02 -.114E+03 0.195E-02 -.243E-02 0.399E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23118 1.26410 9.04858 -0.078770 -0.060796 0.169619
3.62506 1.20464 7.20097 -0.064246 -0.055969 -0.022030
3.32318 1.01887 14.39981 -0.012010 -0.045948 -0.005582
0.96203 3.87015 3.51169 -0.020843 -0.028749 -0.017259
0.89378 3.71867 10.84200 -0.730075 -0.221365 -0.796296
3.40824 3.61039 5.36138 -0.018172 -0.007360 -0.080351
3.38223 3.47526 12.57614 -0.016789 0.062415 0.091554
1.23903 6.14721 8.95389 0.001633 0.027866 0.045373
3.68248 6.07969 7.18950 0.016319 0.023680 0.003213
2.78457 5.85732 14.27100 0.008536 0.387241 0.610341
1.08955 8.72784 3.43923 -0.005310 -0.007775 -0.010945
0.84372 8.53267 10.86535 0.335546 0.189079 0.432055
3.48767 8.49135 5.35823 -0.004906 -0.012238 -0.066657
3.35806 8.29252 12.65853 -0.015951 -0.042659 0.043433
6.07162 1.68442 9.06530 0.012040 -0.227951 -0.071556
8.45577 0.96055 7.22556 0.073005 -0.024892 -0.037797
7.96297 1.13808 14.42024 -0.041135 -0.019960 -0.003994
5.79752 3.59246 3.48503 0.048030 -0.010350 -0.005393
5.83019 4.13502 10.80495 -0.079462 0.740602 -0.464958
8.23590 3.38343 5.38148 0.012200 0.025998 -0.079570
8.13178 3.37566 12.56170 0.002441 0.030521 0.032383
6.14352 6.61140 9.02819 -0.017473 0.124561 0.125136
8.51811 5.88841 7.15233 -0.012582 0.015576 0.000390
7.85491 6.44329 15.38740 -0.047348 -0.095206 0.117123
5.86872 8.46974 3.46307 0.043636 -0.007110 0.014431
5.73295 9.00905 10.85743 0.514488 -0.576041 0.802080
8.33429 8.28240 5.30998 0.003308 0.036138 -0.080942
8.17778 8.31163 12.78513 0.003176 -0.015581 0.025786
9.33907 3.75903 15.24686 -0.081966 -0.137361 0.181977
5.69434 2.14596 15.79987 -0.028678 -0.027580 0.160969
5.85414 4.99200 17.43202 -1.049840 0.145934 1.675444
0.67986 0.16452 2.42645 -0.007715 -0.015668 0.007667
0.77647 0.29625 10.27792 -0.184945 0.211697 -0.378919
2.91995 2.36225 6.29348 0.002400 0.025402 0.018537
3.60520 1.94698 13.08245 0.040034 0.023991 0.001282
1.48698 2.63430 2.52600 0.009722 0.034604 0.004558
1.50423 2.71122 9.72739 0.004691 0.011980 -0.182756
4.05711 4.78683 6.28124 0.016294 -0.064059 0.003197
3.52095 4.41697 13.89705 0.052566 0.101000 0.211274
4.51521 3.02648 4.31800 0.030543 -0.019402 0.008479
4.35208 3.66971 11.26593 -0.272716 -0.061658 0.863619
2.15253 4.25996 4.55965 -0.041103 0.025019 0.015361
1.87215 3.74639 12.10283 -0.054525 0.048524 0.013700
2.58737 0.70085 8.35244 0.050560 0.011851 -0.047360
1.77327 1.08722 14.93098 -0.032294 0.013228 -0.005636
0.11888 1.42623 7.87995 -0.046509 0.047805 -0.072731
8.82876 2.18267 15.37186 -0.000482 -0.071128 0.019509
0.47722 5.08655 2.57553 -0.000138 -0.009366 0.023778
0.67320 5.15239 10.10888 0.051875 -0.137865 0.087698
2.98672 7.24804 6.28935 -0.020640 0.032947 0.003508
3.64276 6.82740 13.25470 0.256329 0.044263 0.106638
1.59795 7.44743 2.50395 0.007744 -0.003479 0.006500
1.38595 7.60014 9.66043 0.019836 0.003221 0.099478
4.09204 9.68502 6.29093 0.017696 -0.042338 0.002983
3.72495 9.27595 13.91478 0.002012 0.014713 0.015128
4.62646 7.90332 4.35332 0.012161 0.001256 0.024426
4.26828 8.49615 11.33581 0.323356 0.293664 -0.176530
2.25783 9.12701 4.50743 -0.025967 0.020718 0.017213
1.82462 8.56362 12.17504 -0.007468 0.027113 -0.033076
2.68232 5.64232 8.40228 0.011882 -0.008504 -0.010370
0.26228 6.27509 7.66581 0.029796 0.028756 0.002794
8.70110 5.09914 15.92568 0.102352 -0.075282 -0.037408
5.41939 9.64183 2.45383 0.006853 -0.015977 0.002191
5.59067 0.79834 10.34865 0.091868 0.010405 0.083665
7.94771 1.91559 6.01427 -0.028283 0.043167 0.016530
7.60566 1.90835 13.02383 0.012085 0.042173 0.002306
6.32101 2.32397 2.54200 -0.017826 0.017467 0.005750
6.40205 3.18018 9.61562 0.032798 0.068161 0.233340
8.54841 4.35142 6.64844 -0.002141 -0.072822 -0.026620
8.99326 4.15028 13.69228 0.092149 0.046303 0.077849
9.48425 3.22530 4.36042 0.058640 -0.026369 -0.006481
9.20497 3.19776 11.41755 0.771430 -0.247704 -1.949763
6.96192 3.96577 4.56316 -0.041923 0.016681 0.013868
6.82402 4.20312 12.09200 -0.004662 -0.034771 0.029570
7.37642 0.96639 8.43528 -0.068191 0.044955 0.030966
6.66030 0.82963 15.36908 0.019161 -0.096237 -0.022068
4.93503 1.82833 7.92207 0.054308 0.042346 0.050708
4.17169 1.54348 15.68879 -0.074126 -0.051882 -0.027993
5.38268 4.78130 2.48212 -0.008726 -0.002505 -0.004860
5.71076 5.65852 10.26829 -0.127382 -0.084006 -0.197028
8.03272 6.79534 5.89575 -0.023362 0.028947 0.008737
8.03077 7.00193 13.79837 -0.041178 -0.050603 -0.047176
6.36111 7.18685 2.52410 0.009852 0.024381 0.011650
6.30102 8.11115 9.63252 -0.037825 -0.007429 -0.191132
8.65062 9.22092 6.60197 0.011250 -0.048959 -0.006147
8.70015 9.50749 13.87600 0.003762 0.019409 -0.007224
9.58157 8.14913 4.28949 0.069748 -0.028308 0.004124
9.10944 8.09046 11.39139 -0.683011 0.008478 1.836506
7.06430 8.87914 4.49489 -0.061831 0.040630 -0.010995
6.74509 8.82091 12.16216 -0.019395 0.004910 -0.010371
7.54612 6.07753 8.43410 0.000383 -0.037213 -0.011512
5.05124 6.65654 7.83528 -0.022433 -0.013526 -0.051676
5.98807 3.30641 14.68407 -0.054809 0.095663 -0.750117
8.44400 7.57308 16.43332 0.078182 0.069910 0.085880
1.14709 3.69953 15.72075 0.002554 0.003108 -0.047252
1.29962 6.13889 13.72682 -2.043100 -1.021922 -0.470144
6.91712 5.57775 18.52493 0.791706 0.166703 0.610762
4.47445 5.19106 18.58596 0.408934 3.391981 -1.302976
6.11040 6.01255 15.83224 -0.511769 -0.083432 0.359055
2.81349 6.31823 16.07798 -1.513024 0.359621 2.284430
6.06221 3.07651 17.34574 -0.143105 0.094123 0.176124
0.98757 1.10832 2.52271 0.003230 -0.011715 -0.010649
1.92861 2.91838 1.70928 0.007041 -0.012956 -0.002659
0.91730 5.98086 2.57647 0.006434 0.002630 -0.008858
2.02911 7.69612 1.66989 -0.000936 -0.016165 0.015728
5.75454 0.83422 2.54092 0.006031 -0.007703 -0.025978
6.69724 2.58949 1.68681 0.001113 -0.006512 -0.000770
5.75717 5.70348 2.54729 0.014754 0.013118 -0.013047
6.75072 7.43957 1.67096 0.007202 -0.024742 0.002947
5.80897 3.11553 13.73930 0.112530 0.089878 0.465288
1.10346 0.51019 14.51983 -0.000914 -0.017232 -0.000314
8.10767 8.47742 16.33330 -0.016793 0.073846 -0.000536
1.48998 2.77743 15.63653 0.002237 -0.001408 -0.015743
0.58519 5.45597 13.86516 0.688319 0.907712 -0.539117
7.67974 6.07020 18.20776 0.551713 0.232997 -0.193467
4.34591 6.27673 18.79963 0.634596 -4.157458 -0.859135
2.02749 6.75786 16.88149 -0.056551 -1.109770 -2.623596
5.61608 5.50416 15.00783 -0.168509 -0.047438 -0.289385
3.40351 7.19927 16.24445 1.688235 0.225116 -0.062099
5.45429 2.72030 18.18636 -0.070037 -0.143313 0.173512
5.59533 6.96288 15.99735 -0.235116 0.285261 -0.040864
3.05701 5.45401 16.71481 0.895613 0.147505 -0.162501
7.11647 2.87102 17.61950 -0.153902 0.164770 0.008252
-----------------------------------------------------------------------------------
total drift: 0.042128 0.029023 0.041603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -869.1783986523 eV
energy without entropy= -869.1900382628 energy(sigma->0) = -869.18227852
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 4.9 %
volume of typ 3: 0.3 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.988 0.508 2.125
4 0.627 0.982 0.503 2.113
5 0.621 0.993 0.529 2.143
6 0.619 0.975 0.509 2.103
7 0.624 0.988 0.518 2.129
8 0.620 0.983 0.518 2.120
9 0.619 0.978 0.513 2.111
10 0.655 0.967 0.421 2.042
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.974 0.508 2.102
14 0.625 0.990 0.520 2.135
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.624 0.960 0.483 2.067
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.634 1.023 0.550 2.207
22 0.619 0.988 0.526 2.133
23 0.621 0.989 0.524 2.133
24 0.645 0.915 0.379 1.939
25 0.629 0.983 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.599 0.888 0.429 1.916
29 0.628 0.976 0.493 2.097
30 0.659 0.961 0.404 2.024
31 0.668 0.893 0.272 1.834
32 1.239 2.973 0.009 4.220
33 1.232 3.000 0.005 4.237
34 1.235 2.987 0.006 4.228
35 1.237 2.990 0.006 4.232
36 1.238 2.973 0.010 4.220
37 1.233 3.002 0.005 4.241
38 1.233 2.996 0.005 4.233
39 1.239 2.976 0.006 4.221
40 1.235 2.990 0.006 4.230
41 1.235 2.989 0.005 4.229
42 1.234 2.991 0.005 4.230
43 1.236 3.020 0.006 4.262
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.237 2.966 0.006 4.209
48 1.239 2.972 0.009 4.220
49 1.232 2.997 0.005 4.235
50 1.235 2.988 0.006 4.228
51 1.240 2.991 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.001 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.237 2.990 0.006 4.234
56 1.235 2.991 0.006 4.231
57 1.234 2.999 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.235 2.990 0.006 4.231
61 1.233 3.000 0.005 4.239
62 1.239 2.966 0.006 4.211
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.236
66 1.243 2.985 0.007 4.235
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.231 3.024 0.005 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.994 0.006 4.238
75 1.232 3.004 0.005 4.241
76 1.245 2.947 0.007 4.199
77 1.231 3.005 0.005 4.241
78 1.239 2.976 0.006 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.230 2.953 0.004 4.186
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.235 2.952 0.005 4.192
87 1.229 3.009 0.004 4.242
88 1.237 2.956 0.005 4.199
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.231 3.007 0.005 4.242
93 1.249 2.964 0.011 4.224
94 1.245 2.952 0.011 4.208
95 1.247 2.954 0.011 4.212
96 1.246 2.966 0.010 4.222
97 1.248 2.963 0.011 4.222
98 1.262 2.810 0.007 4.078
99 0.675 1.495 0.014 2.184
100 0.667 1.486 0.016 2.168
101 0.670 1.485 0.013 2.168
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 0.151 0.006 0.000 0.157
111 0.149 0.006 0.000 0.155
112 0.154 0.006 0.000 0.160
113 0.145 0.006 0.000 0.152
114 0.144 0.005 0.000 0.150
115 0.157 0.006 0.000 0.163
116 0.124 0.003 0.000 0.127
117 0.140 0.002 0.000 0.142
118 0.161 0.002 0.000 0.164
119 0.167 0.003 0.000 0.170
120 0.159 0.002 0.000 0.162
121 0.162 0.002 0.000 0.164
122 0.159 0.002 0.000 0.161
123 0.157 0.002 0.000 0.159
--------------------------------------------------
tot 107.54 234.66 15.74 357.95
total amount of memory used by VASP MPI-rank0 341593. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12443. kBytes
fftplans : 19807. kBytes
grid : 51167. kBytes
one-center: 377. kBytes
wavefun : 227799. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 365.602
User time (sec): 341.707
System time (sec): 23.895
Elapsed time (sec): 366.850
Maximum memory used (kb): 948320.
Average memory used (kb): N/A
Minor page faults: 160288
Major page faults: 2
Voluntary context switches: 6136