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 2025.06.08 09:57:45
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 = Job_576_density\=2.085
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
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 = 0.73 0.82 1.11 0.75 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 B 06Sep2000
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 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 N 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 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 = 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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 2 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Job_576_density=2.085
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 0.595 0.547 0.808- 34 1.42 36 1.73
2 0.230 0.095 0.321- 52 1.67 40 1.68
3 0.226 0.134 0.056- 52 1.68 45 1.70
4 0.357 0.344 0.945- 45 1.70 37 1.75
5 0.559 0.393 0.638- 34 1.44 51 1.68
6 0.610 0.795 0.156- 55 1.68 39 1.72
7 0.585 0.623 0.585- 34 1.42 53 1.69
8 0.407 0.041 0.813- 44 1.72 42 1.72
9 0.481 0.133 0.057- 42 1.70 48 1.73
10 0.826 0.762 0.324- 47 1.70 57 1.70
11 0.610 0.211 0.831- 51 1.71 42 1.77
12 0.528 0.128 0.605- 51 1.68 44 1.71
13 0.091 0.667 0.928- 56 1.72 49 1.77
14 0.120 0.256 0.853- 45 1.70 46 1.72
15 0.219 0.486 0.464- 35 1.44 43 1.68
16 0.441 0.462 0.400- 35 1.43 41 1.74
17 0.886 0.612 0.821- 33 1.43 56 1.76
18 0.100 0.748 0.159- 38 1.68 49 1.70
19 0.752 0.227 0.590- 50 1.68 51 1.74
20 0.886 0.372 0.881- 33 1.45 46 1.79
21 0.715 0.509 0.358- 57 1.75 41 1.77
22 0.500 0.773 0.392- 55 1.69 53 1.70
23 0.487 0.852 0.650- 44 1.69 53 1.70
24 0.974 0.893 0.517- 54 1.71 47 1.72
25 0.348 0.846 0.195- 55 1.70 38 1.72
26 0.542 0.008 0.278- 55 1.68 48 1.70
27 0.075 0.580 0.652- 43 1.71 56 1.72
28 0.988 0.364 0.494- 50 1.68 43 1.73
29 0.980 0.590 0.400- 43 1.67 57 1.72
30 0.313 0.273 0.486- 35 1.44 40 1.70
31 0.950 0.168 0.032- 46 1.72 58 1.76
32 0.822 0.457 0.669- 33 1.43 50 1.69
33 0.863 0.479 0.797- 32 1.43 17 1.43 20 1.45
34 0.582 0.523 0.676- 1 1.42 7 1.42 5 1.44
35 0.327 0.404 0.446- 16 1.43 15 1.44 30 1.44
36 0.536 0.669 0.901- 94 1.51 1 1.73 59 1.78 39 2.44
37 0.400 0.460 0.056- 4 1.75 59 1.76 66 1.79 67 1.91
38 0.219 0.771 0.263- 95 1.51 98 1.53 18 1.68 25 1.72
39 0.689 0.803 0.012- 6 1.72 60 1.84 68 1.94 36 2.44
40 0.239 0.129 0.476- 2 1.68 30 1.70 61 1.75 65 1.80
41 0.575 0.425 0.311- 16 1.74 21 1.77 63 1.79 67 1.91
42 0.530 0.086 0.911- 9 1.70 8 1.72 11 1.77 68 1.91
43 0.067 0.508 0.506- 29 1.67 15 1.68 27 1.71 28 1.73
44 0.436 0.004 0.657- 23 1.69 12 1.71 8 1.72 61 1.72
45 0.214 0.277 0.983- 4 1.70 3 1.70 14 1.70 70 1.92
46 0.962 0.220 0.877- 31 1.72 14 1.72 20 1.79 71 1.99
47 0.847 0.896 0.413- 10 1.70 24 1.72 72 1.90 69 1.96
48 0.572 0.142 0.193- 26 1.70 9 1.73 64 1.75 63 1.78
49 0.986 0.695 0.057- 18 1.70 13 1.77 60 1.81 73 1.93
50 0.880 0.322 0.604- 102 1.49 28 1.68 19 1.68 32 1.69
51 0.611 0.246 0.673- 12 1.68 5 1.68 11 1.71 19 1.74
52 0.144 0.094 0.187- 96 1.52 99 1.54 2 1.67 3 1.68
53 0.572 0.775 0.536- 7 1.69 22 1.70 23 1.70 72 1.90
54 0.022 0.978 0.647- 24 1.71 65 1.82 62 1.84 71 1.99
55 0.499 0.855 0.254- 6 1.68 26 1.68 22 1.69 25 1.70
56 0.032 0.678 0.775- 27 1.72 13 1.72 17 1.76 62 1.81
57 0.844 0.602 0.310- 10 1.70 29 1.72 21 1.75 73 1.93
58 0.872 0.174 0.180- 97 1.54 64 1.76 31 1.76 69 1.97
59 0.400 0.612 0.985- 74 1.06 37 1.76 36 1.78
60 0.863 0.809 0.025- 75 1.06 49 1.81 39 1.84
61 0.327 0.000 0.535- 76 1.06 44 1.72 40 1.75
62 0.078 0.840 0.740- 77 1.06 56 1.81 54 1.84
63 0.569 0.255 0.318- 78 1.06 48 1.78 41 1.79
64 0.718 0.163 0.116- 79 1.05 48 1.75 58 1.76
65 0.101 0.115 0.577- 80 1.06 40 1.80 54 1.82
66 0.275 0.436 0.170- 81 1.06 70 1.52 37 1.79
67 0.565 0.460 0.133- 100 1.14 101 1.14 37 1.91 41 1.91
68 0.657 0.957 0.915- 88 1.13 82 1.14 42 1.91 39 1.94
69 0.865 0.062 0.329- 89 1.14 83 1.15 47 1.96 58 1.97
70 0.152 0.402 0.101- 90 1.13 84 1.14 66 1.52 45 1.92
71 0.918 0.064 0.781- 91 1.13 85 1.13 46 1.99 54 1.99
72 0.711 0.891 0.532- 92 1.14 86 1.14 53 1.90 47 1.90
73 0.885 0.564 0.135- 87 1.13 93 1.14 49 1.93 57 1.93
74 0.312 0.653 0.956- 59 1.06
75 0.892 0.906 0.030- 60 1.06
76 0.279 0.913 0.522- 61 1.06
77 0.117 0.872 0.827- 62 1.06
78 0.521 0.220 0.400- 63 1.06
79 0.711 0.202 0.023- 64 1.05
80 0.108 0.187 0.647- 65 1.06
81 0.263 0.509 0.238- 66 1.06
82 0.665 0.921 0.813- 68 1.14
83 0.775 0.111 0.368- 69 1.15
84 0.110 0.484 0.045- 70 1.14
85 0.819 0.078 0.739- 71 1.13
86 0.754 0.891 0.631- 72 1.14
87 0.921 0.463 0.130- 73 1.13
88 0.745 0.016 0.932- 68 1.13
89 0.943 0.103 0.392- 69 1.14
90 0.078 0.367 0.171- 70 1.13
91 0.907 0.986 0.855- 71 1.13
92 0.658 0.985 0.524- 72 1.14
93 0.792 0.563 0.079- 73 1.14
94 0.473 0.774 0.825- 36 1.51
95 0.267 0.646 0.316- 38 1.51
96 0.080 0.967 0.166- 52 1.52
97 0.891 0.306 0.240- 58 1.54
98 0.166 0.852 0.371- 38 1.53
99 0.050 0.199 0.228- 52 1.54
100 0.635 0.391 0.087- 67 1.14
101 0.603 0.559 0.116- 67 1.14
102 0.969 0.266 0.699- 50 1.49
LATTYP: Found a simple cubic cell.
ALAT = 10.5120000000
Lattice vectors:
A1 = ( 10.5120000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.5120000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.5120000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 : 1161.5985
direct lattice vectors reciprocal lattice vectors
10.512000000 0.000000000 0.000000000 0.095129376 0.000000000 0.000000000
0.000000000 10.512000000 0.000000000 0.000000000 0.095129376 0.000000000
0.000000000 0.000000000 10.512000000 0.000000000 0.000000000 0.095129376
length of vectors
10.512000000 10.512000000 10.512000000 0.095129376 0.095129376 0.095129376
position of ions in fractional coordinates (direct lattice)
0.595259430 0.547099750 0.808477980
0.230130540 0.094591620 0.321155550
0.226036680 0.133601380 0.056489420
0.356759490 0.344215700 0.945028550
0.559329500 0.393166730 0.637537210
0.609654870 0.795278150 0.155777610
0.585236650 0.622531870 0.585264750
0.406746920 0.041328470 0.813065740
0.480571690 0.133099810 0.056872600
0.825681170 0.762257090 0.324076500
0.609795110 0.211475820 0.831214180
0.527632940 0.127756070 0.604719880
0.091182440 0.666704030 0.927501260
0.120140470 0.255672660 0.853275980
0.218840900 0.485672430 0.463640410
0.441031990 0.462037630 0.399810890
0.885648620 0.611549650 0.820605170
0.099587020 0.748093030 0.158914030
0.752432190 0.227370390 0.589689930
0.885732890 0.372491390 0.880672200
0.714660030 0.508514320 0.357819570
0.499705170 0.772769520 0.391925840
0.486614360 0.852109600 0.650006860
0.973586400 0.893336910 0.516670840
0.348171310 0.846162430 0.195381810
0.541545710 0.007810220 0.277931400
0.074815450 0.579577690 0.651821710
0.987651970 0.364349460 0.493733580
0.980275640 0.589882270 0.400228790
0.313413730 0.273031240 0.485811650
0.949827960 0.168353220 0.031535250
0.821597780 0.457099260 0.668917850
0.862943470 0.479350030 0.796708440
0.582235470 0.522835290 0.676392920
0.326953610 0.403791690 0.446250060
0.535541470 0.668889610 0.901231500
0.399753140 0.460178460 0.056278010
0.219382280 0.771244610 0.262594200
0.688508950 0.802933940 0.012229170
0.238983400 0.129334620 0.476475890
0.575461520 0.425339460 0.311029530
0.530135440 0.086479970 0.910600690
0.066651190 0.507968040 0.505746230
0.435687270 0.003982940 0.656908030
0.214483520 0.277321510 0.983102130
0.961742330 0.220300220 0.877119480
0.846856530 0.895803780 0.412709580
0.572103630 0.141534650 0.193123610
0.986462900 0.694636010 0.056961610
0.880242490 0.322001310 0.603763610
0.610678860 0.245794450 0.672684810
0.143655420 0.093974340 0.187403970
0.572490530 0.775118190 0.536196780
0.021586850 0.977975310 0.647434800
0.498677010 0.855388160 0.253553550
0.031840800 0.678276790 0.775106290
0.843933970 0.602127330 0.309938830
0.872187700 0.174070520 0.179657630
0.399574470 0.612371020 0.985404970
0.862672800 0.809407490 0.025435900
0.326750430 0.000129090 0.535199100
0.077681980 0.840000200 0.739770490
0.569131330 0.255149760 0.318383120
0.717946460 0.163465980 0.115666430
0.100705570 0.114601070 0.576942890
0.274953070 0.436243970 0.169500280
0.564652830 0.459640940 0.132530290
0.656939310 0.956606940 0.915437530
0.864600600 0.061657840 0.328998130
0.152462160 0.402107440 0.101407310
0.917786260 0.063816060 0.780640580
0.711158150 0.890784580 0.531924490
0.884594820 0.563954060 0.135294420
0.312342930 0.653154730 0.955787040
0.892383200 0.905584240 0.029781060
0.279093590 0.912645270 0.521889100
0.117429440 0.872042510 0.827094870
0.521258690 0.220068700 0.399829820
0.711045440 0.201696350 0.023205130
0.108042690 0.186726700 0.647283420
0.262876540 0.509142860 0.237584060
0.665245540 0.920964050 0.813010100
0.774716050 0.110608310 0.368203850
0.110257840 0.484015500 0.044882480
0.819165490 0.078217040 0.739357700
0.754316520 0.890736380 0.631226470
0.921272910 0.463320170 0.129776430
0.745205440 0.015515560 0.932117120
0.942954980 0.103167240 0.392068390
0.077916650 0.367486700 0.170934900
0.906598220 0.986463970 0.854865520
0.658091090 0.984793900 0.524032320
0.792387180 0.562890720 0.078529730
0.473135870 0.773605450 0.825054940
0.267259870 0.646217250 0.315844710
0.079556820 0.966521640 0.166228630
0.891208480 0.306192470 0.239501330
0.166495760 0.851617540 0.371426780
0.050258470 0.198692070 0.227900180
0.634671270 0.391119150 0.086667190
0.602652480 0.559489080 0.115565180
0.969288740 0.265918660 0.699085020
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.047564688 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.047564688 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.047564688 0.000000000 0.000000000 0.500000000
Length of vectors
0.047564688 0.047564688 0.047564688
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.047565 0.000000 0.000000 1.000000
0.000000 0.047565 0.000000 1.000000
0.000000 0.000000 0.047565 1.000000
0.047565 0.047565 0.000000 1.000000
0.000000 0.047565 0.047565 1.000000
0.047565 0.000000 0.047565 1.000000
0.047565 0.047565 0.047565 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 248
number of dos NEDOS = 301 number of ions NIONS = 102
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 157464
max r-space proj IRMAX = 2593 max aug-charges IRDMAX= 4731
dimension x,y,z NGX = 54 NGY = 54 NGZ = 54
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108
support grid NGXF= 108 NGYF= 108 NGZF= 108
ions per type = 32 3 23 8 7 29
NGX,Y,Z is equivalent to a cutoff of 8.54, 8.54, 8.54 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.08, 17.08, 17.08 a.u.
SYSTEM = Job_576_density=2.085
POSCAR = Job_576_density=2.085
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. 17.14 17.14 17.14*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.253E-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 = 16.00 10.81 28.09 14.00 12.01 1.00
Ionic Valenz
ZVAL = 6.00 3.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 0.82 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 390.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.39 76.85
Fermi-wavevector in a.u.,A,eV,Ry = 1.137831 2.150188 17.614904 1.294659
Thomas-Fermi vector in A = 2.274536
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 53
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 : 1161.60
direct lattice vectors reciprocal lattice vectors
10.512000000 0.000000000 0.000000000 0.095129376 0.000000000 0.000000000
0.000000000 10.512000000 0.000000000 0.000000000 0.095129376 0.000000000
0.000000000 0.000000000 10.512000000 0.000000000 0.000000000 0.095129376
length of vectors
10.512000000 10.512000000 10.512000000 0.095129376 0.095129376 0.095129376
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04756469 0.00000000 0.00000000 0.125
0.00000000 0.04756469 0.00000000 0.125
0.00000000 0.00000000 0.04756469 0.125
0.04756469 0.04756469 0.00000000 0.125
0.00000000 0.04756469 0.04756469 0.125
0.04756469 0.00000000 0.04756469 0.125
0.04756469 0.04756469 0.04756469 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.59525943 0.54709975 0.80847798
0.23013054 0.09459162 0.32115555
0.22603668 0.13360138 0.05648942
0.35675949 0.34421570 0.94502855
0.55932950 0.39316673 0.63753721
0.60965487 0.79527815 0.15577761
0.58523665 0.62253187 0.58526475
0.40674692 0.04132847 0.81306574
0.48057169 0.13309981 0.05687260
0.82568117 0.76225709 0.32407650
0.60979511 0.21147582 0.83121418
0.52763294 0.12775607 0.60471988
0.09118244 0.66670403 0.92750126
0.12014047 0.25567266 0.85327598
0.21884090 0.48567243 0.46364041
0.44103199 0.46203763 0.39981089
0.88564862 0.61154965 0.82060517
0.09958702 0.74809303 0.15891403
0.75243219 0.22737039 0.58968993
0.88573289 0.37249139 0.88067220
0.71466003 0.50851432 0.35781957
0.49970517 0.77276952 0.39192584
0.48661436 0.85210960 0.65000686
0.97358640 0.89333691 0.51667084
0.34817131 0.84616243 0.19538181
0.54154571 0.00781022 0.27793140
0.07481545 0.57957769 0.65182171
0.98765197 0.36434946 0.49373358
0.98027564 0.58988227 0.40022879
0.31341373 0.27303124 0.48581165
0.94982796 0.16835322 0.03153525
0.82159778 0.45709926 0.66891785
0.86294347 0.47935003 0.79670844
0.58223547 0.52283529 0.67639292
0.32695361 0.40379169 0.44625006
0.53554147 0.66888961 0.90123150
0.39975314 0.46017846 0.05627801
0.21938228 0.77124461 0.26259420
0.68850895 0.80293394 0.01222917
0.23898340 0.12933462 0.47647589
0.57546152 0.42533946 0.31102953
0.53013544 0.08647997 0.91060069
0.06665119 0.50796804 0.50574623
0.43568727 0.00398294 0.65690803
0.21448352 0.27732151 0.98310213
0.96174233 0.22030022 0.87711948
0.84685653 0.89580378 0.41270958
0.57210363 0.14153465 0.19312361
0.98646290 0.69463601 0.05696161
0.88024249 0.32200131 0.60376361
0.61067886 0.24579445 0.67268481
0.14365542 0.09397434 0.18740397
0.57249053 0.77511819 0.53619678
0.02158685 0.97797531 0.64743480
0.49867701 0.85538816 0.25355355
0.03184080 0.67827679 0.77510629
0.84393397 0.60212733 0.30993883
0.87218770 0.17407052 0.17965763
0.39957447 0.61237102 0.98540497
0.86267280 0.80940749 0.02543590
0.32675043 0.00012909 0.53519910
0.07768198 0.84000020 0.73977049
0.56913133 0.25514976 0.31838312
0.71794646 0.16346598 0.11566643
0.10070557 0.11460107 0.57694289
0.27495307 0.43624397 0.16950028
0.56465283 0.45964094 0.13253029
0.65693931 0.95660694 0.91543753
0.86460060 0.06165784 0.32899813
0.15246216 0.40210744 0.10140731
0.91778626 0.06381606 0.78064058
0.71115815 0.89078458 0.53192449
0.88459482 0.56395406 0.13529442
0.31234293 0.65315473 0.95578704
0.89238320 0.90558424 0.02978106
0.27909359 0.91264527 0.52188910
0.11742944 0.87204251 0.82709487
0.52125869 0.22006870 0.39982982
0.71104544 0.20169635 0.02320513
0.10804269 0.18672670 0.64728342
0.26287654 0.50914286 0.23758406
0.66524554 0.92096405 0.81301010
0.77471605 0.11060831 0.36820385
0.11025784 0.48401550 0.04488248
0.81916549 0.07821704 0.73935770
0.75431652 0.89073638 0.63122647
0.92127291 0.46332017 0.12977643
0.74520544 0.01551556 0.93211712
0.94295498 0.10316724 0.39206839
0.07791665 0.36748670 0.17093490
0.90659822 0.98646397 0.85486552
0.65809109 0.98479390 0.52403232
0.79238718 0.56289072 0.07852973
0.47313587 0.77360545 0.82505494
0.26725987 0.64621725 0.31584471
0.07955682 0.96652164 0.16622863
0.89120848 0.30619247 0.23950133
0.16649576 0.85161754 0.37142678
0.05025847 0.19869207 0.22790018
0.63467127 0.39111915 0.08666719
0.60265248 0.55948908 0.11556518
0.96928874 0.26591866 0.69908502
position of ions in cartesian coordinates (Angst):
6.25736713 5.75111257 8.49872053
2.41913224 0.99434711 3.37598714
2.37609758 1.40441771 0.59381678
3.75025576 3.61839544 9.93414012
5.87967170 4.13296867 6.70179115
6.40869199 8.35996391 1.63753424
6.15200766 6.54405502 6.15230305
4.27572362 0.43444488 8.54694706
5.05176961 1.39914520 0.59784477
8.67956046 8.01284653 3.40669217
6.41016620 2.22303382 8.73772346
5.54647747 1.34297181 6.35681538
0.95850981 7.00839276 9.74989325
1.26291662 2.68763100 8.96963710
2.30045554 5.10538858 4.87378799
4.63612828 4.85693957 4.20281208
9.30993829 6.42860992 8.62620155
1.04685875 7.86395393 1.67050428
7.90956718 2.39011754 6.19882054
9.31082414 3.91562949 9.25762617
7.51250624 5.34550253 3.76139932
5.25290075 8.12335319 4.11992443
5.11529015 8.95737612 6.83287211
10.23434024 9.39075760 5.43124387
3.65997681 8.89485946 2.05385359
5.69272850 0.08210103 2.92161488
0.78646001 6.09252068 6.85194982
10.38219751 3.83004152 5.19012739
10.30465753 6.20084242 4.20720504
3.29460513 2.87010439 5.10685206
9.98459152 1.76972905 0.33149855
8.63663586 4.80502742 7.03166444
9.07126176 5.03892752 8.37499912
6.12045926 5.49604457 7.11024238
3.43693635 4.24465825 4.69098063
5.62961193 7.03136758 9.47374553
4.20220501 4.83739597 0.59159444
2.30614653 8.10732334 2.76039023
7.23760608 8.44044158 0.12855304
2.51219350 1.35956553 5.00871456
6.04925150 4.47116840 3.26954242
5.57278375 0.90907744 9.57223445
0.70063731 5.33976004 5.31640437
4.57994458 0.04186867 6.90541721
2.25465076 2.91520371 10.33436959
10.10983537 2.31579591 9.22027997
8.90215584 9.41668934 4.33840310
6.01395336 1.48781224 2.03011539
10.36969800 7.30201374 0.59878044
9.25310905 3.38487777 6.34676307
6.41945618 2.58379126 7.07126272
1.51010578 0.98785826 1.96999053
6.01802045 8.14804241 5.63650055
0.22692097 10.28047646 6.80583462
5.24209273 8.99184034 2.66535492
0.33471049 7.13004562 8.14791732
8.87143389 6.32956249 3.25807698
9.16843710 1.82982931 1.88856101
4.20032683 6.43724416 10.35857704
9.06841647 8.50849153 0.26738218
3.43480052 0.00135699 5.62601294
0.81659297 8.83008210 7.77646739
5.98270854 2.68213428 3.34684336
7.54705319 1.71835438 1.21588551
1.05861695 1.20468645 6.06482366
2.89030667 4.58579661 1.78178694
5.93563055 4.83174556 1.39315841
6.90574603 10.05585215 9.62307932
9.08868151 0.64814721 3.45842834
1.60268223 4.22695341 1.06599364
9.64776917 0.67083442 8.20609378
7.47569447 9.36392750 5.59159024
9.29886075 5.92828508 1.42221494
3.28334888 6.86596252 10.04723336
9.38073220 9.51950153 0.31305850
2.93383182 9.59372708 5.48609822
1.23441827 9.16691087 8.69442127
5.47947135 2.31336217 4.20301107
7.47450967 2.12023203 0.24393233
1.13574476 1.96287107 6.80424331
2.76335819 5.35210974 2.49748364
6.99306112 9.68117409 8.54636217
8.14381512 1.16271455 3.87055887
1.15903041 5.08797094 0.47180463
8.61106763 0.82221752 7.77212814
7.92937526 9.36342083 6.63545265
9.68442083 4.87042163 1.36420983
7.83359959 0.16309957 9.79841517
9.91234275 1.08449403 4.12142292
0.81905982 3.86302019 1.79686767
9.53016049 10.36970925 8.98634635
6.91785354 10.35215348 5.50862775
8.32957404 5.91710725 0.82550452
4.97360427 8.13214049 8.67297753
2.80943575 6.79303573 3.32015959
0.83630129 10.16007548 1.74739536
9.36838354 3.21869524 2.51763798
1.75020343 8.95220358 3.90443831
0.52831704 2.08865104 2.39568669
6.67166439 4.11144450 0.91104550
6.33508287 5.88134921 1.21482117
10.18916323 2.79533695 7.34878173
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21079
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21130
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21130
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 21130
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 21152
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 21152
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 21152
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 21008
maximum and minimum number of plane-waves per node : 21152 21008
maximum number of plane-waves: 21152
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 17
IXMIN= -17 IYMIN= -17 IZMIN= -17
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 262826. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12952. kBytes
fftplans : 11412. kBytes
grid : 34478. kBytes
one-center: 313. kBytes
wavefun : 173671. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 35
(NGX =108 NGY =108 NGZ =108)
gives a total of 42875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 390.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2474
Maximum index for augmentation-charges 1121 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.169
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.1975612E+04 (-0.1657554E+05)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -7420.28550599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1020.60336016
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.00661975
eigenvalues EBANDS = -452.57524507
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1975.61207321 eV
energy without entropy = 1975.60545345 energy(sigma->0) = 1975.60986662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) :-0.2497674E+04 (-0.2425364E+04)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -7420.28550599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1020.60336016
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.01180173
eigenvalues EBANDS = -2950.25416783
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.06166758 eV
energy without entropy = -522.07346931 energy(sigma->0) = -522.06560149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) :-0.2125360E+03 (-0.2109310E+03)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -7420.28550599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1020.60336016
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.01160711
eigenvalues EBANDS = -3162.79000025
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -734.59769462 eV
energy without entropy = -734.60930173 energy(sigma->0) = -734.60156366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) :-0.4924320E+01 (-0.4902877E+01)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -7420.28550599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1020.60336016
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.01160397
eigenvalues EBANDS = -3167.71431718
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -739.52201470 eV
energy without entropy = -739.53361866 energy(sigma->0) = -739.52588268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.1352567E+00 (-0.1350350E+00)
number of electron 389.9999951 magnetization
augmentation part 25.4174735 magnetization
Broyden mixing:
rms(total) = 0.58470E+01 rms(broyden)= 0.58436E+01
rms(prec ) = 0.72780E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -7420.28550599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1020.60336016
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.01160388
eigenvalues EBANDS = -3167.84957379
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -739.65727140 eV
energy without entropy = -739.66887527 energy(sigma->0) = -739.66113936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7329102E+02 (-0.3076339E+02)
number of electron 389.9999960 magnetization
augmentation part 19.6545270 magnetization
Broyden mixing:
rms(total) = 0.27441E+01 rms(broyden)= 0.27426E+01
rms(prec ) = 0.29515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0394
1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8160.18837459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1070.77348857
PAW double counting = 25089.46400161 -24764.69334524
entropy T*S EENTRO = 0.02975907
eigenvalues EBANDS = -2393.73181677
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.36625437 eV
energy without entropy = -666.39601344 energy(sigma->0) = -666.37617406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4936
total energy-change (2. order) : 0.1292345E+01 (-0.1193252E+01)
number of electron 389.9999960 magnetization
augmentation part 19.4552156 magnetization
Broyden mixing:
rms(total) = 0.12727E+01 rms(broyden)= 0.12726E+01
rms(prec ) = 0.14193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
1.2114 1.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8228.21124194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1076.50172383
PAW double counting = 33674.47512082 -33349.16031645
entropy T*S EENTRO = 0.02095531
eigenvalues EBANDS = -2330.68018423
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.07390969 eV
energy without entropy = -665.09486500 energy(sigma->0) = -665.08089479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) : 0.5272709E+00 (-0.1905581E+00)
number of electron 389.9999960 magnetization
augmentation part 19.5587581 magnetization
Broyden mixing:
rms(total) = 0.51524E+00 rms(broyden)= 0.51522E+00
rms(prec ) = 0.58896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.2990 1.0488 1.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8276.71297257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1080.68703446
PAW double counting = 38395.51502685 -38070.50334365
entropy T*S EENTRO = 0.01799246
eigenvalues EBANDS = -2285.53040933
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.54663881 eV
energy without entropy = -664.56463127 energy(sigma->0) = -664.55263629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.3974624E-01 (-0.3559239E-01)
number of electron 389.9999961 magnetization
augmentation part 19.4890389 magnetization
Broyden mixing:
rms(total) = 0.99418E-01 rms(broyden)= 0.99390E-01
rms(prec ) = 0.12521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
2.3547 0.9868 0.9868 1.3136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8329.86994386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1084.86349129
PAW double counting = 41428.18684770 -41103.63006693
entropy T*S EENTRO = 0.01328171
eigenvalues EBANDS = -2236.05053547
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.50689257 eV
energy without entropy = -664.52017428 energy(sigma->0) = -664.51131981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) :-0.1717519E-01 (-0.7534811E-02)
number of electron 389.9999961 magnetization
augmentation part 19.4893190 magnetization
Broyden mixing:
rms(total) = 0.64534E-01 rms(broyden)= 0.64520E-01
rms(prec ) = 0.79053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
2.3408 1.5619 1.0042 1.0042 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8336.41930455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1085.30181662
PAW double counting = 41476.86462722 -41152.29701849
entropy T*S EENTRO = 0.01210938
eigenvalues EBANDS = -2229.96633092
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.52406776 eV
energy without entropy = -664.53617714 energy(sigma->0) = -664.52810422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.4939201E-02 (-0.1909649E-02)
number of electron 389.9999961 magnetization
augmentation part 19.4962644 magnetization
Broyden mixing:
rms(total) = 0.29695E-01 rms(broyden)= 0.29685E-01
rms(prec ) = 0.40912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
2.4070 2.1403 1.0229 1.0229 0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8339.03975334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1085.44139971
PAW double counting = 41337.55699619 -41012.97235669
entropy T*S EENTRO = 0.01198797
eigenvalues EBANDS = -2227.50731377
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.52900696 eV
energy without entropy = -664.54099492 energy(sigma->0) = -664.53300295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) :-0.1703547E-02 (-0.3976429E-03)
number of electron 389.9999961 magnetization
augmentation part 19.4943154 magnetization
Broyden mixing:
rms(total) = 0.10928E-01 rms(broyden)= 0.10925E-01
rms(prec ) = 0.19076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
2.7619 2.4534 1.0855 1.0855 0.9998 0.9928 0.9928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8341.94593899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1085.60972539
PAW double counting = 41263.47113130 -40938.87948931
entropy T*S EENTRO = 0.01187033
eigenvalues EBANDS = -2224.77804220
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.53071050 eV
energy without entropy = -664.54258083 energy(sigma->0) = -664.53466728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5144
total energy-change (2. order) : 0.7467868E-04 (-0.2491919E-03)
number of electron 389.9999961 magnetization
augmentation part 19.4946000 magnetization
Broyden mixing:
rms(total) = 0.61245E-02 rms(broyden)= 0.61205E-02
rms(prec ) = 0.93401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
2.7213 2.3989 1.3444 1.0033 1.0224 1.0224 1.0385 1.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8343.17276375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1085.66957033
PAW double counting = 41202.23650433 -40877.63151496
entropy T*S EENTRO = 0.01180351
eigenvalues EBANDS = -2223.62426828
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.53063583 eV
energy without entropy = -664.54243934 energy(sigma->0) = -664.53457033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) : 0.1970114E-04 (-0.1154215E-03)
number of electron 389.9999961 magnetization
augmentation part 19.4953611 magnetization
Broyden mixing:
rms(total) = 0.49496E-02 rms(broyden)= 0.49463E-02
rms(prec ) = 0.69252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
2.7494 2.4131 1.5231 1.0006 1.0006 1.0497 1.0497 1.0554 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8343.30962083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1085.67845741
PAW double counting = 41221.02124175 -40896.41499539
entropy T*S EENTRO = 0.01178882
eigenvalues EBANDS = -2223.49752087
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.53061612 eV
energy without entropy = -664.54240495 energy(sigma->0) = -664.53454573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) : 0.7227765E-04 (-0.1173238E-04)
number of electron 389.9999961 magnetization
augmentation part 19.4947682 magnetization
Broyden mixing:
rms(total) = 0.25857E-02 rms(broyden)= 0.25853E-02
rms(prec ) = 0.38924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
3.1364 2.5463 2.3510 1.0598 1.0598 1.0781 0.9851 0.9851 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8343.52609990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1085.68903732
PAW double counting = 41223.03942057 -40898.43343329
entropy T*S EENTRO = 0.01178487
eigenvalues EBANDS = -2223.29128640
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.53054385 eV
energy without entropy = -664.54232871 energy(sigma->0) = -664.53447214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.3593047E-04 (-0.8064996E-05)
number of electron 389.9999961 magnetization
augmentation part 19.4944978 magnetization
Broyden mixing:
rms(total) = 0.10079E-02 rms(broyden)= 0.10061E-02
rms(prec ) = 0.15129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
3.4700 2.5892 2.3466 1.0096 1.0096 1.2301 0.9110 1.0466 1.0466 1.0434
1.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8343.63810167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1085.69239819
PAW double counting = 41225.50480631 -40900.89867257
entropy T*S EENTRO = 0.01177854
eigenvalues EBANDS = -2223.18274971
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.53050792 eV
energy without entropy = -664.54228645 energy(sigma->0) = -664.53443410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.3627829E-06 (-0.3831697E-05)
number of electron 389.9999961 magnetization
augmentation part 19.4944978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 466.76763885
Ewald energy TEWEN = -11898.79787252
-Hartree energ DENC = -8343.63152868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1085.69067532
PAW double counting = 41225.70980804 -40901.10361825
entropy T*S EENTRO = 0.01177629
eigenvalues EBANDS = -2223.18765399
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.53050828 eV
energy without entropy = -664.54228457 energy(sigma->0) = -664.53443371
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.3336 2 -73.4176 3 -73.2447 4 -72.9696 5 -73.6976
6 -73.1920 7 -73.5450 8 -73.5296 9 -73.2021 10 -73.1952
11 -73.5267 12 -73.6465 13 -73.3061 14 -73.4724 15 -73.8161
16 -73.3575 17 -73.5318 18 -73.2883 19 -74.0113 20 -73.6995
21 -73.3148 22 -73.4075 23 -73.3093 24 -73.1273 25 -73.2838
26 -73.3249 27 -73.8310 28 -73.8799 29 -73.5011 30 -73.7016
31 -73.3194 32 -73.8079 33 -32.0576 34 -31.9085 35 -32.1600
36 -86.5929 37 -86.7649 38 -87.1235 39 -87.1492 40 -87.8439
41 -87.7839 42 -87.8612 43 -88.6113 44 -87.8202 45 -87.3414
46 -88.2041 47 -87.3058 48 -87.5244 49 -87.6701 50 -88.0951
51 -88.4590 52 -87.2659 53 -87.7322 54 -87.6528 55 -87.9726
56 -88.4673 57 -87.9994 58 -87.1108 59 -65.3176 60 -65.8286
61 -65.7067 62 -66.1002 63 -65.6802 64 -65.4483 65 -65.8918
66 -65.5628 67 -51.1974 68 -51.1702 69 -51.3496 70 -51.7003
71 -51.5100 72 -51.0641 73 -51.3388 74 -35.6944 75 -36.2720
76 -36.3723 77 -36.3148 78 -35.8982 79 -36.2399 80 -36.2787
81 -35.6496 82 -34.8655 83 -34.7993 84 -34.3425 85 -34.9966
86 -34.8600 87 -34.7756 88 -34.8252 89 -34.6731 90 -34.5401
91 -34.8264 92 -34.7409 93 -34.8993 94 -33.0093 95 -33.4377
96 -33.8224 97 -33.2896 98 -33.3888 99 -34.1507 100 -34.8329
101 -34.8233 102 -34.7291
E-fermi : 1.9845 XC(G=0): -8.7344 alpha+bet : -8.9903
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.8635 2.00000
2 -18.4607 2.00000
3 -18.3951 2.00000
4 -18.1017 2.00000
5 -18.0303 2.00000
6 -17.9732 2.00000
7 -17.9017 2.00000
8 -17.8285 2.00000
9 -17.7075 2.00000
10 -17.5807 2.00000
11 -17.5342 2.00000
12 -17.4676 2.00000
13 -17.3538 2.00000
14 -17.3314 2.00000
15 -17.2327 2.00000
16 -17.2069 2.00000
17 -17.1324 2.00000
18 -17.0916 2.00000
19 -17.0724 2.00000
20 -17.0675 2.00000
21 -17.0310 2.00000
22 -17.0143 2.00000
23 -16.9385 2.00000
24 -16.9001 2.00000
25 -16.8730 2.00000
26 -16.8419 2.00000
27 -16.8006 2.00000
28 -16.7485 2.00000
29 -16.7124 2.00000
30 -16.6817 2.00000
31 -16.6228 2.00000
32 -16.5968 2.00000
33 -13.9555 2.00000
34 -13.8925 2.00000
35 -13.5248 2.00000
36 -13.4408 2.00000
37 -13.2657 2.00000
38 -13.1026 2.00000
39 -12.9808 2.00000
40 -12.9158 2.00000
41 -10.2706 2.00000
42 -10.2068 2.00000
43 -10.0169 2.00000
44 -9.8833 2.00000
45 -9.7488 2.00000
46 -9.6621 2.00000
47 -8.7290 2.00000
48 -8.2880 2.00000
49 -8.0816 2.00000
50 -7.7290 2.00000
51 -7.6185 2.00000
52 -7.4183 2.00000
53 -7.3258 2.00000
54 -7.2297 2.00000
55 -7.0037 2.00000
56 -6.8993 2.00000
57 -6.7536 2.00000
58 -6.6054 2.00000
59 -6.5940 2.00000
60 -6.4786 2.00000
61 -6.4576 2.00000
62 -6.2165 2.00000
63 -6.1026 2.00000
64 -5.9643 2.00000
65 -5.8352 2.00000
66 -5.7646 2.00000
67 -5.5999 2.00000
68 -5.4338 2.00000
69 -5.3729 2.00000
70 -5.2994 2.00000
71 -5.2270 2.00000
72 -5.1126 2.00000
73 -5.0523 2.00000
74 -4.9604 2.00000
75 -4.8506 2.00000
76 -4.7952 2.00000
77 -4.7410 2.00000
78 -4.7044 2.00000
79 -4.6554 2.00000
80 -4.5524 2.00000
81 -4.5026 2.00000
82 -4.4853 2.00000
83 -4.3155 2.00000
84 -4.2274 2.00000
85 -4.2104 2.00000
86 -4.1166 2.00000
87 -4.0584 2.00000
88 -4.0303 2.00000
89 -3.9878 2.00000
90 -3.8356 2.00000
91 -3.7906 2.00000
92 -3.7787 2.00000
93 -3.6899 2.00000
94 -3.6127 2.00000
95 -3.5593 2.00000
96 -3.5338 2.00000
97 -3.4656 2.00000
98 -3.4099 2.00000
99 -3.3210 2.00000
100 -3.2639 2.00000
101 -3.2535 2.00000
102 -3.1763 2.00000
103 -3.0969 2.00000
104 -3.0773 2.00000
105 -2.9916 2.00000
106 -2.9524 2.00000
107 -2.8931 2.00000
108 -2.8355 2.00000
109 -2.7442 2.00000
110 -2.7246 2.00000
111 -2.6903 2.00000
112 -2.6307 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 466.76764 466.76764 466.76764
Ewald -4414.00968 -4000.15939 -3484.73518 476.53369 -39.59250 150.20250
Hartree 2588.85168 2720.95433 3033.79192 41.09275 -39.39900 137.87366
E(xc) -1664.34078 -1663.13413 -1662.99455 0.86108 -0.26329 0.21302
Local -3476.74464 -3995.82756 -4804.90587 -469.40579 88.43704 -273.35366
n-local -251.16358 -236.97029 -240.36959 20.04850 -1.14334 -2.34754
augment 112.68769 110.10493 108.89379 -4.14274 -0.59549 0.44427
Kinetic 6547.92008 6482.60913 6475.31813 -88.41761 -7.14049 -4.14701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -90.0315920 -115.6553466 -108.2337193 -23.4301213 0.3029357 8.8852377
in kB -124.1793709 -159.5218730 -149.2853216 -32.3168530 0.4178351 12.2552895
external PRESSURE = -144.3288552 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1161.60
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.155E+02 -.333E+02 0.105E+02 0.168E+02 0.369E+02 -.110E+02 -.170E+01 -.453E+01 0.660E+00 0.184E-04 -.391E-03 -.177E-03
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-----------------------------------------------------------------------------------------------
0.445E+02 -.426E+02 -.510E+02 -.924E-13 0.817E-13 0.173E-13 -.445E+02 0.426E+02 0.510E+02 0.506E-02 0.141E-01 0.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25737 5.75111 8.49872 -0.546928 0.523994 -0.922394
2.41913 0.99435 3.37599 -0.596961 0.248256 0.358632
2.37610 1.40442 0.59382 -0.799628 0.811614 0.573139
3.75026 3.61840 9.93414 -0.932926 0.147335 1.115669
5.87967 4.13297 6.70179 0.729640 0.093221 0.643651
6.40869 8.35996 1.63753 -0.476152 0.563312 -0.087377
6.15201 6.54406 6.15230 -0.210906 0.111245 0.524808
4.27572 0.43444 8.54695 1.219005 0.027640 -0.517650
5.05177 1.39915 0.59784 1.044713 -0.293600 -0.335897
8.67956 8.01285 3.40669 0.344223 -0.269280 0.584791
6.41017 2.22303 8.73772 -0.467975 -0.532522 -0.814817
5.54648 1.34297 6.35682 0.081422 0.137434 0.887802
0.95851 7.00839 9.74989 -1.130305 0.313612 -0.362312
1.26292 2.68763 8.96964 -0.500466 -0.136437 1.244124
2.30046 5.10539 4.87379 -0.201774 -0.554664 0.132260
4.63613 4.85694 4.20281 -0.463490 -0.877482 -0.022254
9.30994 6.42861 8.62620 0.718593 -1.095039 -0.500881
1.04686 7.86395 1.67050 0.051937 -0.172226 -0.043854
7.90957 2.39012 6.19882 0.051407 0.925111 0.700650
9.31082 3.91563 9.25763 0.224484 0.260010 -0.883821
7.51251 5.34550 3.76140 -0.006207 0.098353 -0.606556
5.25290 8.12335 4.11992 0.571398 0.731921 0.006602
5.11529 8.95738 6.83287 0.236808 0.705960 -0.760656
10.23434 9.39076 5.43124 -0.529759 0.745271 0.327509
3.65998 8.89486 2.05385 0.361998 -0.495506 1.025633
5.69273 0.08210 2.92161 -0.110428 -0.163615 -0.884404
0.78646 6.09252 6.85195 -0.356025 0.167508 -0.271522
10.38220 3.83004 5.19013 -0.373786 0.701993 1.061244
10.30466 6.20084 4.20721 -0.122772 -0.663183 0.332505
3.29461 2.87010 5.10685 -0.393558 0.195370 -0.488815
9.98459 1.76973 0.33150 -0.363327 0.412951 -0.253719
8.63664 4.80503 7.03166 0.945619 -0.852151 0.933426
9.07126 5.03893 8.37500 0.304347 -0.098046 -0.516046
6.12046 5.49604 7.11024 -0.012047 0.205400 0.255646
3.43694 4.24466 4.69098 -0.091556 -0.116598 -0.007645
5.62961 7.03137 9.47375 -0.663778 -0.420614 -0.355106
4.20221 4.83740 0.59159 -0.617666 0.215634 -0.139654
2.30615 8.10732 2.76039 0.004497 0.047083 -0.492935
7.23761 8.44044 0.12855 -0.154285 0.447276 0.513776
2.51219 1.35957 5.00871 0.215408 -0.200309 -0.303682
6.04925 4.47117 3.26954 -0.272266 -0.310644 -0.059349
5.57278 0.90908 9.57223 -0.108811 0.147589 -0.067645
0.70064 5.33976 5.31640 -0.195611 0.000121 -0.166673
4.57994 0.04187 6.90542 0.113098 0.029276 -0.281104
2.25465 2.91520 10.33437 0.103908 -0.024858 0.158898
10.10984 2.31580 9.22028 0.574872 0.235379 0.741325
8.90216 9.41669 4.33840 0.108846 -0.525130 0.398236
6.01395 1.48781 2.03012 0.292989 -0.258422 -0.157348
10.36970 7.30201 0.59878 0.290935 0.458687 0.209945
9.25311 3.38488 6.34676 -0.223301 0.612040 0.295671
6.41946 2.58379 7.07126 -0.222360 -0.178846 0.017195
1.51011 0.98786 1.96999 0.626311 0.377122 0.088157
6.01802 8.14804 5.63650 -0.397121 0.029395 0.043689
0.22692 10.28048 6.80583 -0.017924 -0.247609 -0.483343
5.24209 8.99184 2.66535 0.144319 0.085657 -0.053511
0.33471 7.13005 8.14792 -0.065310 -0.293884 0.246553
8.87143 6.32956 3.25808 0.144160 0.435369 0.385719
9.16844 1.82983 1.88856 -0.639845 0.122904 -0.643627
4.20033 6.43724 10.35858 0.120065 -0.364926 -0.341657
9.06842 8.50849 0.26738 0.133430 0.294742 0.157626
3.43480 0.00136 5.62601 -0.138672 0.097703 0.448043
0.81659 8.83008 7.77647 -0.176323 0.002085 0.692586
5.98271 2.68213 3.34684 -0.451850 -0.146803 -0.016005
7.54705 1.71835 1.21589 -0.079255 0.291032 0.033717
1.05862 1.20469 6.06482 0.420439 0.111171 0.561623
2.89031 4.58580 1.78179 -0.262952 0.605162 -0.544659
5.93563 4.83175 1.39316 0.206924 0.150313 -0.039056
6.90575 10.05585 9.62308 0.494955 0.218032 -0.369602
9.08868 0.64815 3.45843 -0.110929 0.590011 0.705866
1.60268 4.22695 1.06599 0.293928 0.171357 0.018118
9.64777 0.67083 8.20609 -0.451914 -0.296890 0.135356
7.47569 9.36393 5.59159 -0.115530 0.281200 0.252751
9.29886 5.92829 1.42221 -0.212872 -0.141723 -0.101410
3.28335 6.86596 10.04723 1.124555 -0.566250 0.340224
9.38073 9.51950 0.31306 -0.390017 -1.227929 -0.039695
2.93383 9.59373 5.48610 0.610401 1.133793 0.203761
1.23442 9.16691 8.69442 -0.544306 -0.416223 -1.080326
5.47947 2.31336 4.20301 0.549276 0.451850 -1.031891
7.47451 2.12023 0.24393 0.055629 -0.476225 1.171188
1.13574 1.96287 6.80424 -0.071147 -0.914490 -0.826049
2.76336 5.35211 2.49748 0.108703 -0.834670 -0.927605
6.99306 9.68117 8.54636 -0.099010 0.355604 0.960727
8.14382 1.16271 3.87056 0.807197 -0.449597 -0.350425
1.15903 5.08797 0.47180 0.426515 -0.763954 0.540012
8.61107 0.82222 7.77213 0.961398 -0.096131 0.389136
7.92938 9.36342 6.63545 -0.395698 -0.022860 -0.971238
9.68442 4.87042 1.36421 -0.302109 1.005200 0.058330
7.83360 0.16310 9.79842 -0.824524 -0.551837 -0.152535
9.91234 1.08449 4.12142 -0.733457 -0.395875 -0.587228
0.81906 3.86302 1.79687 0.808207 0.315365 -0.658398
9.53016 10.36971 8.98635 0.136519 0.761660 -0.693406
6.91785 10.35215 5.50863 0.477656 -0.884618 0.083237
8.32957 5.91711 0.82550 0.877332 0.045400 0.565211
4.97360 8.13214 8.67298 0.383584 -0.531266 0.332381
2.80944 6.79304 3.32016 -0.273990 0.634290 -0.332035
0.83630 10.16008 1.74740 0.420472 0.677302 0.126392
9.36838 3.21870 2.51764 -0.070156 -0.706099 -0.327234
1.75020 8.95220 3.90444 0.261051 -0.386173 -0.641742
0.52832 2.08865 2.39569 0.351857 -0.525733 -0.262104
6.67166 4.11144 0.91105 -0.710668 0.637145 0.451457
6.33508 5.88135 1.21482 -0.386213 -0.934869 0.175321
10.18916 2.79534 7.34878 -0.468182 0.214348 -0.431423
-----------------------------------------------------------------------------------
total drift: -0.000869 0.013759 0.019131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -664.5305082796 eV
energy without entropy= -664.5422845695 energy(sigma->0) = -664.53443371
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.3593684E+00 (-0.5284527E+02)
number of electron 389.9999900 magnetization
augmentation part 19.9446928 magnetization
free energy = -0.664889876333E+03 energy without entropy= -0.664903544871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.1022473E+01 (-0.1375394E+01)
number of electron 389.9999901 magnetization
augmentation part 19.9858177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
0.9326
free energy = -0.665912349765E+03 energy without entropy= -0.665925304005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4784
total energy-change (2. order) : 0.1724990E+00 (-0.3998800E-01)
number of electron 389.9999901 magnetization
augmentation part 19.9123140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
1.0604 1.6359
free energy = -0.665739850745E+03 energy without entropy= -0.665752121187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.4890480E-01 (-0.1920353E-01)
number of electron 389.9999901 magnetization
augmentation part 19.9053924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
1.9953 1.0350 1.0350
free energy = -0.665690945947E+03 energy without entropy= -0.665703157897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.6801224E-03 (-0.4199307E-02)
number of electron 389.9999901 magnetization
augmentation part 19.8999437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
2.2704 1.1198 1.1198 0.8007
free energy = -0.665690265825E+03 energy without entropy= -0.665702854704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.2328066E-03 (-0.8561880E-03)
number of electron 389.9999901 magnetization
augmentation part 19.8968747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
2.3258 1.1352 1.1352 0.9357 0.9357
free energy = -0.665690033018E+03 energy without entropy= -0.665702874619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.5486587E-03 (-0.8260162E-04)
number of electron 389.9999901 magnetization
augmentation part 19.8998601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
2.4636 1.4260 1.4260 0.8414 1.0036 1.0036
free energy = -0.665689484360E+03 energy without entropy= -0.665702465143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 5152
total energy-change (2. order) : 0.3138421E-03 (-0.7868019E-04)
number of electron 389.9999901 magnetization
augmentation part 19.8997062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
2.5190 1.7493 1.3793 0.9300 0.9300 0.9553 0.9553
free energy = -0.665689170517E+03 energy without entropy= -0.665702404111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 5336
total energy-change (2. order) : 0.7049198E-04 (-0.3927614E-04)
number of electron 389.9999901 magnetization
augmentation part 19.9003272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.6139 2.0771 1.0305 1.0305 1.1470 1.1470 0.9210 0.6299
free energy = -0.665689100025E+03 energy without entropy= -0.665702516440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) : 0.1948680E-04 (-0.2450093E-04)
number of electron 389.9999901 magnetization
augmentation part 19.9006989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
2.7980 2.2156 1.3467 1.3467 0.9710 0.9710 0.8746 0.8790 0.8790
free energy = -0.665689080539E+03 energy without entropy= -0.665702626222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.1577020E-04 (-0.3209395E-05)
number of electron 389.9999901 magnetization
augmentation part 19.9003894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
3.5001 2.4141 1.5016 1.5016 1.0213 1.0213 0.9156 0.9156 0.7968 0.7968
free energy = -0.665689064768E+03 energy without entropy= -0.665702712058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) : 0.4448269E-05 (-0.4274155E-05)
number of electron 389.9999901 magnetization
augmentation part 19.9003894 magnetization
free energy = -0.665689060320E+03 energy without entropy= -0.665702792163E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -73.3997 7 -73.5443 8 -73.5866 9 -73.4412 10 -73.4985
11 -73.4224 12 -73.6326 13 -73.3470 14 -73.6246 15 -73.7121
16 -73.4503 17 -73.4057 18 -73.5487 19 -73.7972 20 -73.3638
21 -73.2477 22 -73.5250 23 -73.4517 24 -73.3617 25 -73.5027
26 -73.5257 27 -73.6576 28 -73.7572 29 -73.5953 30 -73.6365
31 -73.4112 32 -73.8146 33 -31.6076 34 -31.7514 35 -31.9919
36 -86.6551 37 -86.8502 38 -87.1552 39 -87.1744 40 -87.8316
41 -87.8656 42 -87.7897 43 -88.4302 44 -87.7925 45 -87.3681
46 -87.9749 47 -87.3374 48 -87.6764 49 -87.6472 50 -87.6931
51 -88.2115 52 -87.2241 53 -87.7397 54 -87.5029 55 -88.0021
56 -88.2894 57 -87.9973 58 -87.0595 59 -65.5443 60 -65.7699
61 -65.7594 62 -65.8991 63 -65.7685 64 -65.6093 65 -65.6866
66 -65.6396 67 -51.1139 68 -50.9581 69 -51.1413 70 -51.5385
71 -51.1279 72 -50.8697 73 -51.1555 74 -36.4847 75 -37.0346
76 -37.0404 77 -37.0848 78 -36.7282 79 -37.0585 80 -36.9528
81 -36.3963 82 -35.2308 83 -35.2357 84 -34.6822 85 -35.1791
86 -35.1958 87 -35.0658 88 -35.2952 89 -35.0961 90 -34.7733
91 -35.0688 92 -35.1419 93 -35.2300 94 -33.2756 95 -33.4989
96 -33.8307 97 -33.3000 98 -33.4860 99 -34.0277 100 -35.2193
101 -35.2338 102 -34.2644
E-fermi : 1.8855 XC(G=0): -8.6743 alpha+bet : -8.9903
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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
12.701 -15.495 -0.033 0.046 0.029 0.042 -0.058 -0.036
-15.495 18.925 0.042 -0.058 -0.037 -0.053 0.074 0.047
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0.046 -0.058 -0.062 -9.075 0.008 0.082 11.011 -0.011
0.029 -0.037 0.023 0.008 -8.964 -0.031 -0.011 10.863
0.042 -0.053 10.884 0.082 -0.031 -13.061 -0.111 0.042
-0.058 0.074 0.082 11.011 -0.011 -0.111 -13.231 0.015
-0.036 0.047 -0.031 -0.011 10.863 0.042 0.015 -13.033
total augmentation occupancy for first ion, spin component: 1
3.010 0.577 0.087 -0.211 -0.108 0.037 -0.085 -0.044
0.577 0.149 0.102 -0.165 -0.100 0.018 -0.036 -0.020
0.087 0.102 2.299 0.101 -0.027 0.293 0.086 -0.030
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-0.044 -0.020 -0.030 -0.011 0.254 -0.008 -0.003 0.034
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 466.76764 466.76764 466.76764
Ewald -4372.27990 -3896.54620 -3324.93258 558.43900 -32.27223 160.52740
Hartree 2639.99357 2817.81063 3143.52515 68.83207 -45.47043 136.88847
E(xc) -1674.02871 -1672.71538 -1672.76049 0.91457 -0.26040 0.18090
Local -3566.59815 -4188.89788 -5062.01573 -573.99358 91.54911 -277.73121
n-local -263.61050 -251.29671 -251.50694 21.68843 -1.25147 -2.33561
augment 114.38115 111.79741 110.61207 -4.38418 -0.62402 0.34812
Kinetic 6597.54745 6533.61856 6525.84782 -93.21955 -8.04088 -4.95569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -57.8274655 -79.4619303 -64.4630515 -21.7232318 3.6296947 12.9223725
in kB -79.7606499 -109.6007779 -88.9130250 -29.9625632 5.0063893 17.8236556
external PRESSURE = -92.7581509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1161.60
direct lattice vectors reciprocal lattice vectors
10.512000000 0.000000000 0.000000000 0.095129376 0.000000000 0.000000000
0.000000000 10.512000000 0.000000000 0.000000000 0.095129376 0.000000000
0.000000000 0.000000000 10.512000000 0.000000000 0.000000000 0.095129376
length of vectors
10.512000000 10.512000000 10.512000000 0.095129376 0.095129376 0.095129376
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.336E+02 -.327E+02 -.414E+02 -.380E-12 0.345E-12 -.258E-12 -.337E+02 0.327E+02 0.414E+02 -.183E-02 0.273E-02 -.359E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23098 5.77639 8.45422 -0.380796 0.577354 0.811789
2.39033 1.00632 3.39329 -0.108913 -0.037886 0.063192
2.33752 1.44357 0.62147 0.279551 0.384424 -0.109585
3.70525 3.62550 9.98796 0.117481 0.051814 0.141130
5.91487 4.13747 6.73284 0.385410 0.102159 0.303014
6.38572 8.38714 1.63332 -0.086914 0.243365 -0.161144
6.14183 6.54942 6.17762 -0.261029 0.591971 -0.186618
4.33453 0.43578 8.52197 0.287130 -0.184162 -0.204850
5.10217 1.38498 0.58164 0.267811 0.002044 -0.009443
8.69617 7.99986 3.43490 0.257621 0.079264 0.489112
6.38759 2.19734 8.69841 -0.309564 -0.318415 0.179443
5.55041 1.34960 6.39965 -0.263138 -0.289696 -0.096370
0.90398 7.02352 9.73241 -0.294605 0.226761 0.581232
1.23877 2.68105 9.02966 0.510234 0.051315 0.651106
2.29072 5.07863 4.88017 -0.379059 -0.149626 0.041468
4.61377 4.81461 4.20174 0.237382 -0.308543 -0.271358
9.34461 6.37578 8.60204 0.396110 0.183296 -0.162503
1.04936 7.85565 1.66839 0.251665 0.004072 -0.054052
7.91205 2.43475 6.23262 -0.371823 0.378623 0.349267
9.32165 3.92817 9.21499 0.500369 -0.510957 0.155156
7.51221 5.35025 3.73214 -0.172341 0.048458 -0.338601
5.28047 8.15866 4.12024 0.341072 0.413880 -0.032125
5.12671 8.99143 6.79618 0.020938 0.201823 -0.228963
10.20878 9.42671 5.44704 -0.250652 0.060236 -0.124070
3.67744 8.87095 2.10333 0.152747 -0.166350 0.321875
5.68740 0.07421 2.87895 -0.040506 0.171700 -0.527030
0.76928 6.10060 6.83885 -0.166170 0.239509 -0.206463
10.36417 3.86391 5.24132 -0.076619 0.442151 0.272168
10.29873 6.16885 4.22325 -0.465484 0.018212 -0.306522
3.27562 2.87953 5.08327 -0.298200 -0.539250 -0.272828
9.96706 1.78965 0.31926 -0.480157 0.195255 0.496634
8.68226 4.76392 7.07670 -0.497505 0.442122 -0.591300
9.08594 5.03420 8.35010 0.763291 -0.544577 0.698269
6.11988 5.50595 7.12258 -0.190633 -0.280777 -0.791012
3.43252 4.23903 4.69061 -0.581782 -0.307711 0.088364
5.59759 7.01108 9.45661 0.532725 -0.217592 0.079475
4.17241 4.84780 0.58486 0.359865 0.078038 0.482507
2.30636 8.10959 2.73661 -0.025642 -0.027331 -0.069975
7.23016 8.46202 0.15334 -0.082520 0.111932 -0.245455
2.52259 1.34990 4.99406 -0.151734 0.438658 0.737940
6.03612 4.45618 3.26668 -0.093125 -0.025508 -0.144611
5.56753 0.91620 9.56897 0.879121 -0.254205 -0.695292
0.69120 5.33977 5.30836 0.367209 -0.227039 0.588851
4.58540 0.04328 6.89186 0.343647 0.496758 -0.063307
2.25966 2.91400 10.34204 -0.877386 0.394609 0.693468
10.13757 2.32715 9.25604 -0.877081 0.109997 -0.466958
8.90741 9.39136 4.35762 -0.389485 0.487469 0.266550
6.02809 1.47535 2.02252 0.116598 0.072061 0.113002
10.38373 7.32414 0.60891 -0.608884 -0.148454 -0.095717
9.24234 3.41440 6.36103 0.192366 -0.658946 0.305247
6.40873 2.57516 7.07209 0.424159 0.466500 -0.018517
1.54032 1.00605 1.97424 -0.458639 0.038312 0.659376
5.99886 8.14946 5.63861 0.442225 -0.021472 0.028604
0.22606 10.26853 6.78252 0.133584 0.469107 0.848901
5.24906 8.99597 2.66277 0.049806 0.007895 0.301897
0.33156 7.11587 8.15981 -0.245677 -0.015591 -0.647230
8.87839 6.35057 3.27669 0.096703 -0.668894 -0.216623
9.13757 1.83576 1.85751 0.240468 -0.194786 0.118385
4.20612 6.41964 10.34209 1.309248 -1.017552 0.207052
9.07485 8.52271 0.27499 -0.907110 -2.747729 0.208388
3.42811 0.00607 5.64763 0.811395 2.014541 0.311526
0.80809 8.83018 7.80988 -1.686575 -1.226988 -2.816756
5.96091 2.67505 3.34607 1.021590 0.637924 -2.572847
7.54323 1.73239 1.21751 -0.194159 -0.697489 2.059542
1.07890 1.21005 6.09192 0.342060 -2.544747 -2.137627
2.87762 4.61499 1.75551 0.387128 -0.902587 -1.658093
5.94561 4.83900 1.39127 -1.878251 -0.543029 0.735769
6.92962 10.06637 9.60525 -1.689965 -0.372189 1.230710
9.08333 0.67661 3.49248 -0.010532 -1.481365 -1.644916
1.61686 4.23522 1.06687 0.788747 -0.616818 -0.272753
9.62597 0.65651 8.21262 1.878763 1.095603 -0.561778
7.47012 9.37749 5.60378 0.093058 -1.584742 -1.220251
9.28859 5.92145 1.41732 0.998636 1.775273 1.085304
3.33760 6.83865 10.06365 -0.768843 0.357903 -0.286552
9.36192 9.46026 0.31114 0.556833 1.932656 0.009830
2.96328 9.64842 5.49593 -0.438171 -0.955351 -0.119703
1.20816 9.14683 8.64230 0.866361 0.767586 2.031563
5.50597 2.33516 4.15323 -0.846636 -0.616043 1.362389
7.47719 2.09726 0.30043 -0.183613 0.471882 -1.346071
1.13231 1.91875 6.76439 0.016659 1.556019 1.515099
2.76860 5.31184 2.45273 -0.221461 0.918648 0.917171
6.98828 9.69833 8.59271 0.090407 -0.257030 -0.739575
8.18276 1.14102 3.85365 -0.913656 0.481848 0.480718
1.17961 5.05112 0.49786 -0.185190 0.351980 -0.262469
8.65745 0.81758 7.79090 -0.880279 0.233738 -0.331404
7.91029 9.36232 6.58860 0.289849 -0.003550 0.648376
9.66985 4.91892 1.36702 0.319327 -0.558320 0.011381
7.79382 0.13648 9.79106 1.075595 0.680977 0.131179
9.87696 1.06540 4.09309 0.830976 0.492636 0.632421
0.85805 3.87823 1.76510 0.016843 -0.092169 0.186116
9.53675 10.40645 8.95289 -0.094155 -0.727181 0.710332
6.94090 10.30948 5.51264 -0.381637 0.717193 -0.080269
8.37190 5.91930 0.85277 -0.675442 0.078256 -0.383772
4.99211 8.10651 8.68901 -0.031529 -0.002295 -0.103451
2.79622 6.82364 3.30414 -0.175944 0.195253 -0.216016
0.85659 10.19275 1.75349 0.442024 0.481352 0.077410
9.36500 3.18463 2.50185 -0.032249 -0.327494 -0.248973
1.76280 8.93357 3.87348 0.094116 -0.147653 -0.424770
0.54529 2.06329 2.38304 0.150237 -0.245605 -0.192234
6.63738 4.14218 0.93282 0.295666 -0.366584 -0.230333
6.31645 5.83625 1.22328 0.250223 0.681930 -0.071859
10.16658 2.80568 7.32797 -0.191575 -0.072063 -0.158704
-----------------------------------------------------------------------------------
total drift: -0.047711 0.023374 0.007721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.6890603202 eV
energy without entropy= -665.7027921630 energy(sigma->0) = -665.69363760
d Force = 0.1017817E+01[-0.172E+01, 0.376E+01] d Energy = 0.1158552E+01-0.141E+00
d Force =-0.3052400E+03[-0.319E+03,-0.291E+03] d Ewald =-0.3051455E+03-0.945E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -1.158552 1 .order -1.017817 -3.759227 1.723594
(g-gl).g = 0.376E+01 g.g = 0.376E+01 gl.gl = 0.000E+00
g(Force) = 0.376E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.71689 (harmonic = 0.68564) maximal distance =0.04302793
next E = -665.929846 (d E = -1.39934)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1819097E+00 (-0.4249167E+01)
number of electron 389.9999881 magnetization
augmentation part 19.7736169 magnetization
free energy = -0.665870974471E+03 energy without entropy= -0.665884075092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.7528358E-01 (-0.1153907E+00)
number of electron 389.9999881 magnetization
augmentation part 19.7924819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
0.8975
free energy = -0.665946258052E+03 energy without entropy= -0.665959136500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.1330409E-01 (-0.3076840E-02)
number of electron 389.9999881 magnetization
augmentation part 19.7903793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
1.0797 1.6183
free energy = -0.665932953962E+03 energy without entropy= -0.665945917166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.4067891E-02 (-0.1945113E-02)
number of electron 389.9999881 magnetization
augmentation part 19.7781947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
2.0679 0.9884 0.9884
free energy = -0.665928886071E+03 energy without entropy= -0.665941808266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.5315175E-04 (-0.4133599E-03)
number of electron 389.9999881 magnetization
augmentation part 19.7841196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
2.2907 1.0924 1.0924 0.8466
free energy = -0.665928832919E+03 energy without entropy= -0.665941574437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.3361483E-04 (-0.1102068E-03)
number of electron 389.9999881 magnetization
augmentation part 19.7848826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.3752 1.1241 1.1241 0.9416 0.9416
free energy = -0.665928799305E+03 energy without entropy= -0.665941451297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) : 0.5120146E-04 (-0.8124383E-05)
number of electron 389.9999881 magnetization
augmentation part 19.7850920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
2.5060 1.4923 1.2977 1.0221 1.0221 0.8547
free energy = -0.665928748103E+03 energy without entropy= -0.665941357965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) : 0.2514735E-04 (-0.9253812E-05)
number of electron 389.9999881 magnetization
augmentation part 19.7847069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
2.5075 1.6727 1.4508 0.9441 0.9441 0.9630 0.9630
free energy = -0.665928722956E+03 energy without entropy= -0.665941280458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.7799717E-05 (-0.3736081E-05)
number of electron 389.9999881 magnetization
augmentation part 19.7847069 magnetization
free energy = -0.665928715156E+03 energy without entropy= -0.665941244512E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.4559 2 -73.5901 3 -73.4708 4 -73.1871 5 -73.6098
6 -73.3408 7 -73.5446 8 -73.5695 9 -73.3709 10 -73.4111
11 -73.4515 12 -73.6362 13 -73.3325 14 -73.5766 15 -73.7408
16 -73.4234 17 -73.4399 18 -73.4738 19 -73.8578 20 -73.4614
21 -73.2665 22 -73.4912 23 -73.4100 24 -73.2939 25 -73.4395
26 -73.4680 27 -73.7065 28 -73.7914 29 -73.5674 30 -73.6559
31 -73.3847 32 -73.8105 33 -31.7332 34 -31.7952 35 -32.0393
36 -86.6378 37 -86.8248 38 -87.1459 39 -87.1682 40 -87.8362
41 -87.8427 42 -87.8095 43 -88.4810 44 -87.8011 45 -87.3581
46 -88.0394 47 -87.3274 48 -87.6330 49 -87.6528 50 -87.8078
51 -88.2816 52 -87.2354 53 -87.7372 54 -87.5458 55 -87.9954
56 -88.3390 57 -87.9967 58 -87.0733 59 -65.4775 60 -65.7847
61 -65.7470 62 -65.9536 63 -65.7414 64 -65.5619 65 -65.7474
66 -65.6093 67 -51.1365 68 -51.0170 69 -51.1977 70 -51.5816
71 -51.2366 72 -50.9237 73 -51.2063 74 -36.2429 75 -36.7783
76 -36.8326 77 -36.8167 78 -36.4595 79 -36.7991 80 -36.7197
81 -36.1575 82 -35.1147 83 -35.0911 84 -34.5747 85 -35.1113
86 -35.0884 87 -34.9722 88 -35.1438 89 -34.9551 90 -34.6998
91 -34.9834 92 -35.0143 93 -35.1227 94 -33.1961 95 -33.4799
96 -33.8284 97 -33.2962 98 -33.4580 99 -34.0617 100 -35.1005
101 -35.1056 102 -34.3962
E-fermi : 1.9152 XC(G=0): -8.6914 alpha+bet : -8.9903
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0505 2.00000
2 -18.5562 2.00000
3 -18.4509 2.00000
4 -18.2277 2.00000
5 -18.2126 2.00000
6 -18.1514 2.00000
7 -18.0593 2.00000
8 -17.9954 2.00000
9 -17.8394 2.00000
10 -17.7577 2.00000
11 -17.6900 2.00000
12 -17.6322 2.00000
13 -17.4868 2.00000
14 -17.4807 2.00000
15 -17.3859 2.00000
16 -17.2811 2.00000
17 -17.2695 2.00000
18 -17.2296 2.00000
19 -17.2052 2.00000
20 -17.1678 2.00000
21 -17.1401 2.00000
22 -17.1131 2.00000
23 -17.0635 2.00000
24 -17.0601 2.00000
25 -17.0195 2.00000
26 -16.9859 2.00000
27 -16.9442 2.00000
28 -16.9308 2.00000
29 -16.8865 2.00000
30 -16.8639 2.00000
31 -16.7680 2.00000
32 -16.6090 2.00000
33 -14.2828 2.00000
34 -14.0642 2.00000
35 -13.8451 2.00000
36 -13.5579 2.00000
37 -13.4581 2.00000
38 -13.3279 2.00000
39 -13.3024 2.00000
40 -13.2544 2.00000
41 -10.3579 2.00000
42 -10.2845 2.00000
43 -10.1248 2.00000
44 -10.0059 2.00000
45 -9.8095 2.00000
46 -9.7387 2.00000
47 -8.9315 2.00000
48 -8.3383 2.00000
49 -8.1800 2.00000
50 -7.8422 2.00000
51 -7.7862 2.00000
52 -7.5333 2.00000
53 -7.4256 2.00000
54 -7.3857 2.00000
55 -7.1438 2.00000
56 -7.0574 2.00000
57 -6.8939 2.00000
58 -6.7664 2.00000
59 -6.7082 2.00000
60 -6.6376 2.00000
61 -6.5554 2.00000
62 -6.3524 2.00000
63 -6.2716 2.00000
64 -6.0736 2.00000
65 -5.9767 2.00000
66 -5.9090 2.00000
67 -5.7636 2.00000
68 -5.5669 2.00000
69 -5.5324 2.00000
70 -5.4161 2.00000
71 -5.3265 2.00000
72 -5.2119 2.00000
73 -5.1801 2.00000
74 -5.0963 2.00000
75 -4.9797 2.00000
76 -4.9296 2.00000
77 -4.9103 2.00000
78 -4.8494 2.00000
79 -4.7652 2.00000
80 -4.6725 2.00000
81 -4.6168 2.00000
82 -4.5965 2.00000
83 -4.4667 2.00000
84 -4.3678 2.00000
85 -4.3290 2.00000
86 -4.2549 2.00000
87 -4.2273 2.00000
88 -4.2047 2.00000
89 -4.1645 2.00000
90 -4.0153 2.00000
91 -3.8934 2.00000
92 -3.8601 2.00000
93 -3.8259 2.00000
94 -3.7822 2.00000
95 -3.7064 2.00000
96 -3.6195 2.00000
97 -3.5687 2.00000
98 -3.5072 2.00000
99 -3.4518 2.00000
100 -3.4054 2.00000
101 -3.3431 2.00000
102 -3.3075 2.00000
103 -3.1656 2.00000
104 -3.1580 2.00000
105 -3.0896 2.00000
106 -3.0668 2.00000
107 -2.9675 2.00000
108 -2.9464 2.00000
109 -2.8347 2.00000
110 -2.8078 2.00000
111 -2.7515 2.00000
112 -2.7142 2.00000
113 -2.6839 2.00000
114 -2.5794 2.00000
115 -2.5695 2.00000
116 -2.5038 2.00000
117 -2.3956 2.00000
118 -2.3380 2.00000
119 -2.3286 2.00000
120 -2.2393 2.00000
121 -2.2116 2.00000
122 -2.1913 2.00000
123 -2.1226 2.00000
124 -2.0773 2.00000
125 -2.0664 2.00000
126 -2.0220 2.00000
127 -1.9691 2.00000
128 -1.9169 2.00000
129 -1.8758 2.00000
130 -1.8253 2.00000
131 -1.7723 2.00000
132 -1.7228 2.00000
133 -1.6932 2.00000
134 -1.6605 2.00000
135 -1.6256 2.00000
136 -1.5734 2.00000
137 -1.5301 2.00000
138 -1.5241 2.00000
139 -1.4888 2.00000
140 -1.4287 2.00000
141 -1.3366 2.00000
142 -1.3131 2.00000
143 -1.2903 2.00000
144 -1.2594 2.00000
145 -1.2209 2.00000
146 -1.1884 2.00000
147 -1.1459 2.00000
148 -1.1229 2.00000
149 -1.0973 2.00000
150 -1.0478 2.00000
151 -0.9867 2.00000
152 -0.9717 2.00000
153 -0.9627 2.00000
154 -0.9079 2.00000
155 -0.8744 2.00000
156 -0.8708 2.00000
157 -0.8157 2.00000
158 -0.7871 2.00000
159 -0.7392 2.00000
160 -0.7140 2.00000
161 -0.6942 2.00000
162 -0.6381 2.00000
163 -0.6256 2.00000
164 -0.5710 2.00000
165 -0.5581 2.00000
166 -0.5471 2.00000
167 -0.5058 2.00000
168 -0.4624 2.00000
169 -0.4111 2.00000
170 -0.3685 2.00000
171 -0.3253 2.00000
172 -0.3103 2.00000
173 -0.2563 2.00000
174 -0.1579 2.00000
175 -0.1507 2.00000
176 -0.1254 2.00000
177 -0.0894 2.00000
178 -0.0622 2.00000
179 0.0178 2.00000
180 0.0673 2.00000
181 0.1753 2.00000
182 0.2083 2.00000
183 0.2360 2.00000
184 0.3185 2.00000
185 0.4098 2.00000
186 0.4359 2.00000
187 0.5697 2.00000
188 0.6790 2.00000
189 0.7155 2.00000
190 0.7925 2.00000
191 0.9511 2.00000
192 1.1101 2.00000
193 1.2914 2.00009
194 1.4051 2.00185
195 1.7533 1.98473
196 5.1667 -0.00000
197 5.7521 -0.00000
198 5.9819 -0.00000
199 6.0528 -0.00000
200 6.1281 -0.00000
201 6.1910 -0.00000
202 6.3657 -0.00000
203 6.5679 -0.00000
204 6.6431 -0.00000
205 6.7294 -0.00000
206 6.7910 -0.00000
207 6.8402 -0.00000
208 6.9489 -0.00000
209 6.9971 -0.00000
210 7.0578 -0.00000
211 7.1059 -0.00000
212 7.2003 -0.00000
213 7.2479 0.00000
214 7.2849 0.00000
215 7.3403 0.00000
216 7.4612 0.00000
217 7.4726 0.00000
218 7.5275 0.00000
219 7.6095 0.00000
220 7.6526 0.00000
221 7.7409 0.00000
222 7.8124 0.00000
223 7.8706 0.00000
224 7.9325 0.00000
225 7.9551 0.00000
226 8.0303 0.00000
227 8.0876 0.00000
228 8.1268 0.00000
229 8.1833 0.00000
230 8.2201 0.00000
231 8.2739 0.00000
232 8.3289 0.00000
233 8.4328 0.00000
234 8.5264 0.00000
235 8.5567 0.00000
236 8.5940 0.00000
237 8.7064 0.00000
238 8.7300 0.00000
239 8.7756 0.00000
240 8.8100 0.00000
241 8.8615 0.00000
242 8.9094 0.00000
243 8.9417 0.00000
244 9.0629 0.00000
245 9.1095 0.00000
246 9.1397 0.00000
247 9.1832 0.00000
248 9.3072 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.0480 2.00000
2 -18.5806 2.00000
3 -18.4260 2.00000
4 -18.2243 2.00000
5 -18.1895 2.00000
6 -18.1598 2.00000
7 -18.0708 2.00000
8 -18.0211 2.00000
9 -17.8229 2.00000
10 -17.7652 2.00000
11 -17.6987 2.00000
12 -17.6126 2.00000
13 -17.5463 2.00000
14 -17.4475 2.00000
15 -17.3541 2.00000
16 -17.3038 2.00000
17 -17.2485 2.00000
18 -17.2304 2.00000
19 -17.1989 2.00000
20 -17.1697 2.00000
21 -17.1366 2.00000
22 -17.1216 2.00000
23 -17.0561 2.00000
24 -17.0466 2.00000
25 -17.0253 2.00000
26 -17.0046 2.00000
27 -16.9498 2.00000
28 -16.9357 2.00000
29 -16.8822 2.00000
30 -16.8611 2.00000
31 -16.7677 2.00000
32 -16.6136 2.00000
33 -14.2829 2.00000
34 -14.0628 2.00000
35 -13.8455 2.00000
36 -13.5585 2.00000
37 -13.4597 2.00000
38 -13.3277 2.00000
39 -13.3020 2.00000
40 -13.2558 2.00000
41 -10.3630 2.00000
42 -10.2857 2.00000
43 -10.1641 2.00000
44 -9.9472 2.00000
45 -9.8122 2.00000
46 -9.7298 2.00000
47 -8.9414 2.00000
48 -8.3059 2.00000
49 -8.1544 2.00000
50 -7.8917 2.00000
51 -7.7087 2.00000
52 -7.5612 2.00000
53 -7.4881 2.00000
54 -7.3722 2.00000
55 -7.2150 2.00000
56 -7.0457 2.00000
57 -7.0016 2.00000
58 -6.7681 2.00000
59 -6.7071 2.00000
60 -6.6921 2.00000
61 -6.6227 2.00000
62 -6.2675 2.00000
63 -6.0376 2.00000
64 -6.0276 2.00000
65 -5.9915 2.00000
66 -5.9013 2.00000
67 -5.7945 2.00000
68 -5.5890 2.00000
69 -5.5090 2.00000
70 -5.4163 2.00000
71 -5.3400 2.00000
72 -5.2044 2.00000
73 -5.1181 2.00000
74 -5.0764 2.00000
75 -5.0169 2.00000
76 -4.9442 2.00000
77 -4.9057 2.00000
78 -4.8952 2.00000
79 -4.7422 2.00000
80 -4.6946 2.00000
81 -4.6183 2.00000
82 -4.5806 2.00000
83 -4.4673 2.00000
84 -4.3889 2.00000
85 -4.3072 2.00000
86 -4.2636 2.00000
87 -4.2201 2.00000
88 -4.1707 2.00000
89 -4.1116 2.00000
90 -4.0364 2.00000
91 -3.9832 2.00000
92 -3.8981 2.00000
93 -3.7822 2.00000
94 -3.7685 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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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 466.76764 466.76764 466.76764
Ewald -4384.60927 -3926.81999 -3371.53378 534.35772 -34.57394 157.37607
Hartree 2625.08410 2789.54466 3111.60982 60.46538 -43.68876 137.18526
E(xc) -1671.22158 -1669.93692 -1669.92843 0.90235 -0.26043 0.19068
Local -3540.46189 -4132.82903 -4987.54954 -543.06863 90.69437 -276.42061
n-local -260.13454 -247.26768 -248.41302 21.20243 -1.22249 -2.33225
augment 113.93369 111.35134 110.16607 -4.31384 -0.61175 0.37828
Kinetic 6582.96504 6518.57188 6510.93864 -91.89416 -7.81956 -4.74690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -67.6768083 -90.6181070 -77.9426071 -22.3487522 2.5174533 11.6305292
in kB -93.3457167 -124.9883432 -107.5051957 -30.8253351 3.4722896 16.0418334
external PRESSURE = -108.6130852 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1161.60
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.512000000 0.000000000 0.000000000 0.095129376 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.133E+02 -.382E+02 -.420E+02 0.137E+02 0.444E+02 0.479E+02 -.437E+00 -.548E+01 -.522E+01 -.126E-02 0.302E-05 -.251E-03
0.102E+02 -.505E+02 -.375E+02 -.111E+02 0.560E+02 0.430E+02 0.777E+00 -.516E+01 -.525E+01 -.850E-03 -.388E-03 0.927E-03
-.108E+02 0.268E+02 0.356E+02 0.112E+02 -.287E+02 -.409E+02 -.317E+00 0.184E+01 0.504E+01 0.152E-02 0.470E-03 -.120E-02
0.230E+02 -.169E+02 -.137E+02 -.278E+02 0.194E+02 0.158E+02 0.450E+01 -.237E+01 -.196E+01 0.986E-03 0.457E-03 0.131E-02
0.173E+02 -.325E+02 0.217E+02 -.195E+02 0.366E+02 -.247E+02 0.219E+01 -.409E+01 0.293E+01 -.165E-02 -.192E-03 -.836E-03
0.287E+02 0.119E+02 0.124E+02 -.341E+02 -.109E+02 -.147E+02 0.510E+01 -.806E+00 0.222E+01 0.547E-03 0.537E-03 -.633E-03
-.222E+02 0.633E+01 -.478E+02 0.245E+02 -.640E+01 0.528E+02 -.220E+01 0.657E-01 -.491E+01 0.127E-02 0.449E-03 0.492E-03
-.106E+02 0.402E+02 -.545E+00 0.127E+02 -.455E+02 0.219E+00 -.194E+01 0.529E+01 0.352E+00 -.434E-03 -.562E-03 -.370E-03
-.390E+02 -.937E+01 -.489E+01 0.442E+02 0.128E+02 0.592E+01 -.469E+01 -.316E+01 -.998E+00 0.158E-02 0.619E-03 -.121E-02
-.304E+02 -.164E+02 -.152E+02 0.348E+02 0.187E+02 0.186E+02 -.413E+01 -.206E+01 -.319E+01 -.202E-03 0.552E-03 0.150E-02
0.366E+02 0.875E+01 -.338E+02 -.402E+02 -.105E+02 0.372E+02 0.383E+01 0.177E+01 -.349E+01 -.150E-02 -.308E-03 0.347E-03
-.305E+01 0.381E+02 -.275E+02 0.253E+01 -.425E+02 0.316E+02 0.490E+00 0.411E+01 -.388E+01 0.135E-03 0.230E-03 -.987E-03
0.530E+01 -.313E+02 0.557E+01 -.804E+01 0.364E+02 -.607E+01 0.263E+01 -.487E+01 0.474E+00 0.103E-02 0.771E-03 0.881E-03
0.369E+02 0.568E+01 0.233E+02 -.417E+02 -.578E+01 -.263E+02 0.462E+01 0.165E+00 0.292E+01 0.792E-03 -.456E-03 -.729E-03
0.247E+02 -.920E+01 -.195E+01 -.260E+02 0.115E+02 0.247E+00 0.135E+01 -.241E+01 0.173E+01 0.436E-03 0.231E-03 -.116E-02
-.324E+01 0.336E+01 -.118E+02 0.413E+01 -.564E+01 0.129E+02 -.110E+01 0.260E+01 -.138E+01 -.867E-03 -.344E-03 0.125E-02
0.116E+02 0.183E+02 0.768E+01 -.126E+02 -.204E+02 -.806E+01 0.146E+01 0.271E+01 0.467E+00 -.123E-02 0.394E-03 0.422E-04
-.427E+01 -.176E+02 -.110E+02 0.459E+01 0.198E+02 0.121E+02 -.368E+00 -.258E+01 -.131E+01 0.781E-04 -.389E-04 0.675E-03
0.798E+01 -.717E+00 -.192E+02 -.900E+01 0.211E+01 0.210E+02 0.116E+01 -.161E+01 -.228E+01 -.121E-02 0.312E-03 0.141E-02
0.106E+02 -.130E+02 -.162E+02 -.117E+02 0.148E+02 0.170E+02 0.132E+01 -.219E+01 -.104E+01 -.105E-02 0.889E-04 0.647E-03
-.321E+02 0.162E+02 0.239E+02 0.356E+02 -.197E+02 -.262E+02 -.349E+01 0.342E+01 0.237E+01 0.155E-02 -.264E-03 -.492E-03
-.164E+02 -.363E+02 0.110E+02 0.183E+02 0.416E+02 -.118E+02 -.189E+01 -.509E+01 0.765E+00 0.141E-02 -.277E-03 -.111E-03
-.234E+02 0.139E+02 -.211E+01 0.252E+02 -.150E+02 0.338E+01 -.208E+01 0.116E+01 -.151E+01 -.534E-03 0.109E-03 -.390E-03
-----------------------------------------------------------------------------------------------
0.368E+02 -.357E+02 -.445E+02 0.178E-12 -.639E-13 0.141E-12 -.369E+02 0.358E+02 0.445E+02 0.247E-01 -.693E-03 0.208E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23845 5.76923 8.46682 -0.427067 0.546370 0.260223
2.39849 1.00293 3.38839 -0.243055 0.045199 0.159358
2.34844 1.43249 0.61364 -0.035910 0.499298 0.107006
3.71799 3.62349 9.97273 -0.207971 0.071601 0.427487
5.90491 4.13619 6.72405 0.483703 0.098478 0.397744
6.39222 8.37945 1.63451 -0.203255 0.339456 -0.134433
6.14471 6.54790 6.17045 -0.245674 0.450802 0.023673
4.31788 0.43540 8.52904 0.555385 -0.118779 -0.292921
5.08790 1.38899 0.58623 0.486366 -0.087140 -0.114757
8.69147 8.00353 3.42692 0.281593 -0.029897 0.514841
6.39398 2.20462 8.70954 -0.355685 -0.377826 -0.120327
5.54929 1.34772 6.38752 -0.156304 -0.155746 0.195302
0.91942 7.01924 9.73736 -0.537822 0.249667 0.288481
1.24561 2.68291 9.01267 0.187625 -0.009232 0.826475
2.29348 5.08621 4.87836 -0.325799 -0.266907 0.066490
4.62010 4.82659 4.20204 0.026497 -0.473686 -0.193561
9.33479 6.39074 8.60888 0.478963 -0.207434 -0.265345
1.04866 7.85800 1.66899 0.191083 -0.048133 -0.053621
7.91135 2.42211 6.22305 -0.244443 0.538067 0.450700
9.31859 3.92462 9.22706 0.416744 -0.277226 -0.162032
7.51229 5.34890 3.74042 -0.127572 0.060986 -0.413615
5.27266 8.14867 4.12015 0.405239 0.503151 -0.019642
5.12348 8.98179 6.80656 0.082001 0.348319 -0.380328
10.21602 9.41653 5.44257 -0.321747 0.265976 0.023175
3.67250 8.87772 2.08932 0.213935 -0.259976 0.518723
5.68891 0.07644 2.89103 -0.060360 0.072706 -0.626854
0.77415 6.09831 6.84256 -0.222244 0.218020 -0.225860
10.36927 3.85432 5.22683 -0.166508 0.514183 0.502278
10.30041 6.17791 4.21870 -0.356431 -0.183918 -0.112041
3.28099 2.87686 5.08995 -0.323784 -0.324929 -0.335476
9.97203 1.78401 0.32272 -0.442176 0.265594 0.261775
8.66934 4.77556 7.06395 -0.046887 0.054479 -0.104048
9.08179 5.03554 8.35715 0.627161 -0.419909 0.286436
6.12004 5.50315 7.11908 -0.138720 -0.123884 -0.439867
3.43377 4.24063 4.69072 -0.432810 -0.252419 0.057008
5.60666 7.01682 9.46146 0.187609 -0.259106 -0.043175
4.18084 4.84485 0.58676 0.076120 0.114659 0.309280
2.30630 8.10895 2.74334 -0.017587 -0.009528 -0.182964
7.23227 8.45591 0.14632 -0.111292 0.205109 -0.028867
2.51964 1.35264 4.99821 -0.049450 0.255543 0.423497
6.03984 4.46042 3.26749 -0.141278 -0.105403 -0.119814
5.56902 0.91418 9.56989 0.593327 -0.141002 -0.513269
0.69387 5.33976 5.31064 0.190177 -0.159079 0.365613
4.58386 0.04288 6.89570 0.285266 0.356604 -0.124887
2.25824 2.91434 10.33987 -0.576197 0.284562 0.545807
10.12972 2.32394 9.24592 -0.431721 0.139111 -0.109273
8.90592 9.39853 4.35218 -0.239803 0.201260 0.303293
6.02409 1.47887 2.02467 0.168254 -0.018863 0.031186
10.37976 7.31788 0.60604 -0.351074 0.022480 0.000505
9.24539 3.40605 6.35699 0.063480 -0.246198 0.336566
6.41177 2.57761 7.07186 0.228667 0.259695 0.001716
1.53177 1.00090 1.97304 -0.144437 0.153708 0.475669
6.00429 8.14906 5.63801 0.204158 0.000098 0.037025
0.22630 10.27191 6.78912 0.076163 0.250446 0.452908
5.24708 8.99480 2.66350 0.081871 0.027449 0.195145
0.33245 7.11988 8.15644 -0.193112 -0.099565 -0.374068
8.87642 6.34462 3.27142 0.104910 -0.345687 -0.046793
9.14631 1.83408 1.86630 -0.029219 -0.106824 -0.106490
4.20448 6.42462 10.34676 0.913523 -0.793740 0.032499
9.07303 8.51869 0.27283 -0.565621 -1.720477 0.194475
3.43000 0.00474 5.64151 0.502758 1.390848 0.331233
0.81049 8.83015 7.80042 -1.158823 -0.801730 -1.642015
5.96708 2.67706 3.34629 0.542852 0.367374 -1.723295
7.54431 1.72842 1.21705 -0.156672 -0.381352 1.380175
1.07316 1.20853 6.08425 0.367188 -1.637520 -1.239029
2.88121 4.60673 1.76295 0.193813 -0.418743 -1.263238
5.94279 4.83694 1.39181 -1.245445 -0.319267 0.480575
6.92286 10.06339 9.61030 -0.997451 -0.179589 0.731674
9.08485 0.66855 3.48284 -0.041676 -0.829481 -0.904696
1.61285 4.23288 1.06662 0.622588 -0.367647 -0.192593
9.63214 0.66057 8.21078 1.152716 0.669669 -0.340438
7.47170 9.37365 5.60033 0.021817 -1.003590 -0.759544
9.29150 5.92338 1.41871 0.623601 1.190682 0.716070
3.32224 6.84638 10.05900 -0.163445 0.057334 -0.094338
9.36724 9.47703 0.31169 0.239589 0.868201 -0.006083
2.95494 9.63294 5.49315 -0.102114 -0.282612 -0.006006
1.21559 9.15252 8.65706 0.367252 0.357659 0.972200
5.49847 2.32899 4.16732 -0.390771 -0.264189 0.560274
7.47643 2.10376 0.28444 -0.105737 0.165669 -0.519098
1.13328 1.93124 6.77567 -0.007417 0.705110 0.719942
2.76712 5.32324 2.46540 -0.120415 0.354529 0.302541
6.98964 9.69347 8.57959 0.039153 -0.055749 -0.193176
8.17173 1.14717 3.85844 -0.339595 0.181349 0.219978
1.17378 5.06155 0.49048 0.007561 0.005071 -0.010911
8.64432 0.81889 7.78559 -0.291442 0.121889 -0.093899
7.91569 9.36263 6.60186 0.068932 -0.004675 0.134913
9.67397 4.90519 1.36623 0.120497 -0.068586 0.024517
7.80508 0.14401 9.79314 0.461703 0.278625 0.027495
9.88698 1.07080 4.10111 0.307206 0.211089 0.238261
0.84701 3.87393 1.77410 0.260964 0.033181 -0.072527
9.53488 10.39605 8.96236 -0.027992 -0.248251 0.254336
6.93437 10.32156 5.51151 -0.103396 0.205222 -0.023948
8.35992 5.91868 0.84505 -0.176974 0.065004 -0.079978
4.98687 8.11377 8.68447 0.089722 -0.163711 0.024911
2.79996 6.81497 3.30868 -0.204782 0.325954 -0.250783
0.85084 10.18350 1.75177 0.436109 0.539436 0.091458
9.36596 3.19427 2.50632 -0.044114 -0.438368 -0.273089
1.75923 8.93885 3.88224 0.143307 -0.217698 -0.489502
0.54049 2.07047 2.38662 0.212401 -0.328457 -0.214253
6.64709 4.13348 0.92666 -0.018038 -0.047580 -0.016698
6.32173 5.84902 1.22088 0.051176 0.162110 0.007303
10.17297 2.80275 7.33386 -0.273408 0.012226 -0.236747
-----------------------------------------------------------------------------------
total drift: -0.042619 0.063685 0.015115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.9287151561 eV
energy without entropy= -665.9412445121 energy(sigma->0) = -665.93289161
d Force = 0.2436655E+00[-0.627E-03, 0.488E+00] d Energy = 0.2396548E+00 0.401E-02
d Force = 0.8920674E+02[ 0.881E+02, 0.903E+02] d Ewald = 0.8920436E+02 0.237E-02
--------------------------------------------------------------------------------------------------------
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----------------------------------------- Iteration 4( 1) ---------------------------------------