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 2024.09.12 16:32:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.029 0.462 0.079- 18 2.44 22 2.47 3 2.50
2 0.023 0.561 0.465- 43 0.84 23 2.56 11 2.57 4 2.57
3 0.309 0.469 0.196- 20 2.28 10 2.45 4 2.46 1 2.50
4 0.253 0.555 0.293- 44 1.16 3 2.46 2 2.57
5 0.003 0.239 0.433- 49 1.46 25 2.29 6 2.29 16 2.33
6 0.253 0.239 0.318- 75 1.22 50 1.63 5 2.29 24 2.29 8 2.33
7 0.003 0.312 0.064- 8 2.34 27 2.34 18 2.37
8 0.253 0.312 0.188- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.003 0.388 0.438- 10 2.34 29 2.34 16 2.37 11 2.47
10 0.253 0.388 0.314- 9 2.34 28 2.34 8 2.37 3 2.45
11 0.022 0.469 0.564- 13 2.33 32 2.34 9 2.47 2 2.57
12 0.018 0.560 0.974- 45 1.02 33 2.45 14 2.54
13 0.268 0.471 0.691- 30 2.27 11 2.33 19 2.50
14 0.249 0.565 0.806- 41 0.69 12 2.54 31 2.63
15 0.253 0.239 0.818- 51 1.39 34 2.29 17 2.33
16 0.003 0.312 0.564- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.253 0.312 0.688- 15 2.33 16 2.34 19 2.37
18 0.003 0.388 0.938- 19 2.34 38 2.34 7 2.37 1 2.44
19 0.253 0.388 0.814- 18 2.34 37 2.34 17 2.37 13 2.50
20 0.527 0.475 0.054- 48 1.86 3 2.28 22 2.29 37 2.55
21 0.517 0.582 0.484- 42 1.17
22 0.751 0.470 0.193- 20 2.29 29 2.46 1 2.47 23 2.53
23 0.782 0.558 0.301- 46 0.84 22 2.53 2 2.56
24 0.503 0.239 0.433- 52 1.43 25 2.29 6 2.29
25 0.753 0.239 0.318- 53 1.61 24 2.29 5 2.29 27 2.33
26 0.503 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.753 0.312 0.188- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.503 0.388 0.438- 10 2.34 29 2.34 30 2.40
29 0.753 0.388 0.314- 9 2.34 28 2.34 27 2.37 22 2.46
30 0.514 0.462 0.577- 42 2.08 13 2.27 32 2.29 28 2.40
31 0.502 0.578 0.967- 47 0.70 33 2.61 14 2.63
32 0.769 0.472 0.684- 30 2.29 11 2.34 33 2.50 38 2.55
33 0.769 0.546 0.836- 12 2.45 32 2.50 31 2.61
34 0.503 0.239 0.933- 54 1.43 51 1.88 15 2.29 35 2.29 26 2.33
35 0.753 0.239 0.818- 55 1.45 34 2.29 36 2.33
36 0.753 0.312 0.688- 35 2.33 16 2.34 38 2.37
37 0.503 0.388 0.938- 19 2.34 38 2.34 26 2.37 20 2.55
38 0.753 0.388 0.814- 18 2.34 37 2.34 36 2.37 32 2.55
39 0.142 0.691 0.766- 66 1.16 56 1.82 58 2.02
40 0.676 0.723 0.498- 59 1.83 57 2.00
41 0.257 0.582 0.756- 14 0.69
42 0.503 0.536 0.493- 21 1.17 30 2.08
43 0.966 0.590 0.470- 2 0.84
44 0.326 0.593 0.265- 4 1.16
45 0.055 0.592 0.023- 12 1.02
46 0.825 0.557 0.230- 23 0.84
47 0.512 0.604 0.988- 31 0.70
48 0.733 0.478 0.963- 65 0.77 20 1.86
49 0.005 0.203 0.539- 70 0.83 5 1.46
50 0.240 0.191 0.217- 69 0.68 6 1.63
51 0.357 0.195 0.838- 15 1.39 34 1.88
52 0.523 0.189 0.493- 24 1.43
53 0.786 0.189 0.228- 72 0.52 25 1.61
54 0.476 0.196 0.017- 34 1.43
55 0.799 0.183 0.823- 35 1.45
56 0.282 0.714 0.890- 39 1.82
57 0.650 0.714 0.316- 63 1.53 40 2.00
58 0.892 0.678 0.817- 39 2.02
59 0.529 0.724 0.631- 40 1.83
60 0.145 0.601 0.640-
61 0.165 0.605 0.146-
62 0.900 0.605 0.127-
63 0.694 0.657 0.276- 57 1.53
64 0.429 0.616 0.126-
65 0.803 0.458 0.942- 48 0.77
66 0.163 0.701 0.663- 39 1.16
67 0.903 0.700 0.212-
68 0.037 0.152 0.485-
69 0.312 0.188 0.182- 50 0.68
70 0.051 0.190 0.601- 49 0.83
71 0.446 0.198 0.606-
72 0.775 0.170 0.243- 53 0.52
73 0.622 0.190 0.105-
74 0.885 0.188 0.635-
75 0.370 0.256 0.255- 6 1.22
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.028602990 0.462491450 0.079186890
0.022570530 0.561376600 0.464971560
0.309277260 0.468835030 0.196091120
0.252684840 0.555037630 0.292562830
0.002553860 0.238598160 0.433330250
0.252553860 0.238598160 0.318344850
0.002553860 0.311515520 0.063947390
0.252553860 0.311515520 0.187727710
0.002553860 0.388019650 0.437559840
0.252553860 0.388019650 0.314115260
0.022055160 0.469020360 0.564046370
0.018470530 0.559544670 0.974106400
0.267719000 0.471226010 0.691311630
0.248500930 0.565026680 0.806080610
0.252553860 0.238598160 0.818344850
0.002553860 0.311515520 0.563947390
0.252553860 0.311515520 0.687727710
0.002553860 0.388019650 0.937559840
0.252553860 0.388019650 0.814115260
0.527284270 0.475173650 0.053758320
0.516891890 0.581500080 0.483730600
0.750712540 0.469969310 0.193124160
0.782158720 0.558185850 0.301237490
0.502553860 0.238598160 0.433330250
0.752553860 0.238598160 0.318344850
0.502553860 0.311515520 0.063947390
0.752553860 0.311515520 0.187727710
0.502553860 0.388019650 0.437559840
0.752553860 0.388019650 0.314115260
0.514016360 0.461746140 0.576543700
0.502042760 0.577865040 0.966747300
0.768671690 0.472075990 0.684482110
0.768742800 0.546421000 0.835632060
0.502553860 0.238598160 0.933330250
0.752553860 0.238598160 0.818344850
0.752553860 0.311515520 0.687727710
0.502553860 0.388019650 0.937559840
0.752553860 0.388019650 0.814115260
0.142078490 0.691064240 0.766258560
0.676320800 0.722621550 0.497977990
0.256786660 0.581905890 0.756483710
0.502905170 0.535609770 0.493156530
0.965919350 0.589573150 0.469554400
0.325968460 0.593290440 0.265329970
0.054723460 0.591964860 0.022886220
0.825151170 0.556603750 0.230002300
0.512257600 0.603756210 0.987660830
0.733335180 0.477963880 0.962954300
0.005165230 0.202849620 0.539404500
0.239785840 0.191125760 0.217472450
0.357225350 0.194806710 0.838099540
0.523120480 0.188592350 0.492615540
0.786405780 0.189185270 0.227886050
0.475956640 0.195739230 0.016649240
0.799410190 0.183133050 0.823253510
0.282192500 0.714073750 0.890199670
0.649854000 0.713721800 0.315655630
0.892066110 0.677664700 0.817130420
0.529326640 0.724010070 0.631030490
0.144799990 0.601346410 0.639525360
0.165081890 0.604530150 0.145868030
0.899812350 0.604703170 0.127036130
0.693849000 0.657206420 0.275877230
0.429384550 0.615605320 0.125767660
0.802537480 0.458151530 0.941779130
0.163338640 0.700893290 0.663253040
0.902684600 0.699780820 0.212126650
0.036749460 0.151729210 0.484973710
0.312225140 0.188388260 0.182032900
0.051297080 0.189954570 0.601394020
0.446383960 0.198303840 0.606156370
0.775406380 0.170016360 0.242906520
0.622413190 0.190363970 0.104997680
0.885218040 0.187632070 0.635073560
0.370183960 0.256308110 0.255384150
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 15 4 16
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 78
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.02860299 0.46249145 0.07918689
0.02257053 0.56137660 0.46497156
0.30927726 0.46883503 0.19609112
0.25268484 0.55503763 0.29256283
0.00255386 0.23859816 0.43333025
0.25255386 0.23859816 0.31834485
0.00255386 0.31151552 0.06394739
0.25255386 0.31151552 0.18772771
0.00255386 0.38801965 0.43755984
0.25255386 0.38801965 0.31411526
0.02205516 0.46902036 0.56404637
0.01847053 0.55954467 0.97410640
0.26771900 0.47122601 0.69131163
0.24850093 0.56502668 0.80608061
0.25255386 0.23859816 0.81834485
0.00255386 0.31151552 0.56394739
0.25255386 0.31151552 0.68772771
0.00255386 0.38801965 0.93755984
0.25255386 0.38801965 0.81411526
0.52728427 0.47517365 0.05375832
0.51689189 0.58150008 0.48373060
0.75071254 0.46996931 0.19312416
0.78215872 0.55818585 0.30123749
0.50255386 0.23859816 0.43333025
0.75255386 0.23859816 0.31834485
0.50255386 0.31151552 0.06394739
0.75255386 0.31151552 0.18772771
0.50255386 0.38801965 0.43755984
0.75255386 0.38801965 0.31411526
0.51401636 0.46174614 0.57654370
0.50204276 0.57786504 0.96674730
0.76867169 0.47207599 0.68448211
0.76874280 0.54642100 0.83563206
0.50255386 0.23859816 0.93333025
0.75255386 0.23859816 0.81834485
0.75255386 0.31151552 0.68772771
0.50255386 0.38801965 0.93755984
0.75255386 0.38801965 0.81411526
0.14207849 0.69106424 0.76625856
0.67632080 0.72262155 0.49797799
0.25678666 0.58190589 0.75648371
0.50290517 0.53560977 0.49315653
0.96591935 0.58957315 0.46955440
0.32596846 0.59329044 0.26532997
0.05472346 0.59196486 0.02288622
0.82515117 0.55660375 0.23000230
0.51225760 0.60375621 0.98766083
0.73333518 0.47796388 0.96295430
0.00516523 0.20284962 0.53940450
0.23978584 0.19112576 0.21747245
0.35722535 0.19480671 0.83809954
0.52312048 0.18859235 0.49261554
0.78640578 0.18918527 0.22788605
0.47595664 0.19573923 0.01664924
0.79941019 0.18313305 0.82325351
0.28219250 0.71407375 0.89019967
0.64985400 0.71372180 0.31565563
0.89206611 0.67766470 0.81713042
0.52932664 0.72401007 0.63103049
0.14479999 0.60134641 0.63952536
0.16508189 0.60453015 0.14586803
0.89981235 0.60470317 0.12703613
0.69384900 0.65720642 0.27587723
0.42938455 0.61560532 0.12576766
0.80253748 0.45815153 0.94177913
0.16333864 0.70089329 0.66325304
0.90268460 0.69978082 0.21212665
0.03674946 0.15172921 0.48497371
0.31222514 0.18838826 0.18203290
0.05129708 0.18995457 0.60139402
0.44638396 0.19830384 0.60615637
0.77540638 0.17001636 0.24290652
0.62241319 0.19036397 0.10499768
0.88521804 0.18763207 0.63507356
0.37018396 0.25630811 0.25538415
position of ions in cartesian coordinates (Angst):
0.21918757 11.71315096 0.85816892
0.17296023 14.21753605 5.03901769
2.37002257 11.87380974 2.12509045
1.93634920 14.05699402 3.17057946
0.01957048 6.04278472 4.69611259
1.93534548 6.04278472 3.44998591
0.01957048 7.88950436 0.69301449
1.93534548 7.88950436 2.03445400
0.01957048 9.82706326 4.74194975
1.93534548 9.82706326 3.40414874
0.16901090 11.87850344 6.11271716
0.14154152 14.17114022 10.55664432
2.05155747 11.93436417 7.49192388
1.90428748 14.30997870 8.73570515
1.93534548 6.04278472 8.86861591
0.01957048 7.88950436 6.11164449
1.93534548 7.88950436 7.45308400
0.01957048 9.82706326 10.16057975
1.93534548 9.82706326 8.82277874
4.04063209 12.03434289 0.58259289
3.96099424 14.72718733 5.24231428
5.75278527 11.90253674 2.09293673
5.99376049 14.13672647 3.26458900
3.85112048 6.04278472 4.69611259
5.76689548 6.04278472 3.44998591
3.85112048 7.88950436 0.69301449
5.76689548 7.88950436 2.03445400
3.85112048 9.82706326 4.74194975
5.76689548 9.82706326 3.40414874
3.93895877 11.69427509 6.24815398
3.84720387 14.63512558 10.47689184
5.89040803 11.95589094 7.41791059
5.89095295 13.83876753 9.05596190
3.85112048 6.04278472 10.11474259
5.76689548 6.04278472 8.86861591
5.76689548 7.88950436 7.45308400
3.85112048 9.82706326 10.16057975
5.76689548 9.82706326 8.82277874
1.08876168 17.50203116 8.30414324
5.18271392 18.30125790 5.39671695
1.96778185 14.73746495 8.19821065
3.85381261 13.56496016 5.34446554
7.40193657 14.93164751 5.08868312
2.49792891 15.02579234 2.87544987
0.41935135 14.99222044 0.24802392
6.32321593 14.09665789 2.49259473
3.92548121 15.29085053 10.70353721
5.61962082 12.10500882 10.43578612
0.03958167 5.13741005 5.84566681
1.83750287 4.84048922 2.35680548
2.73745358 4.93371370 9.08270262
4.00872455 4.77632757 5.33860269
6.02630613 4.79134399 2.46966037
3.64730333 4.95733089 0.18043214
6.12596023 4.63806425 8.92181233
2.16246935 18.08477461 9.64732528
4.97989619 18.07586105 3.42084213
6.83599181 17.16267173 8.85545482
4.05628297 18.33642383 6.83864149
1.10961680 15.22981945 6.93070260
1.26503903 15.31045148 1.58080977
6.89535202 15.31483342 1.37672357
5.31703427 16.64454123 2.98975327
3.29041675 15.59094346 1.36297683
6.14992496 11.60323728 10.20630529
1.25168033 17.75096364 7.18784564
6.91736236 17.72278900 2.29887166
0.28161479 3.84272432 5.25578619
2.39261247 4.77115875 1.97273787
0.39309465 4.81082743 6.51746336
3.42068492 5.02228271 6.56907418
5.94201663 4.30586834 2.63244111
4.76961452 4.82119598 1.13788716
6.78351436 4.75200733 6.88245729
2.83675670 6.49131046 2.76766443
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 530059. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7052. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1391
Maximum index for augmentation-charges 1510 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3735
total energy-change (2. order) : 0.2316589E+04 (-0.1011741E+05)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -34564.05462248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.74003506
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00085950
eigenvalues EBANDS = -783.51694063
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2316.58910716 eV
energy without entropy = 2316.58996666 energy(sigma->0) = 2316.58939366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4869
total energy-change (2. order) :-0.2057883E+04 (-0.1963793E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -34564.05462248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.74003506
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00559753
eigenvalues EBANDS = -2841.40648058
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 258.70602423 eV
energy without entropy = 258.70042670 energy(sigma->0) = 258.70415839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4383
total energy-change (2. order) :-0.3237343E+03 (-0.3180230E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -34564.05462248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.74003506
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00702300
eigenvalues EBANDS = -3165.14219510
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.02826482 eV
energy without entropy = -65.03528782 energy(sigma->0) = -65.03060582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.1031723E+02 (-0.1027049E+02)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -34564.05462248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.74003506
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00442710
eigenvalues EBANDS = -3175.45682501
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.34549062 eV
energy without entropy = -75.34991772 energy(sigma->0) = -75.34696632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) :-0.2624821E+00 (-0.2622381E+00)
number of electron 293.9999746 magnetization 69.3884193
augmentation part 0.7911702 magnetization 55.1344217
Broyden mixing:
rms(total) = 0.18191E+03 rms(broyden)= 0.18191E+03
rms(prec ) = 0.18192E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -34564.05462248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.74003506
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00478982
eigenvalues EBANDS = -3175.71966985
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.60797274 eV
energy without entropy = -75.61276257 energy(sigma->0) = -75.60956935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3780
total energy-change (2. order) : 0.2366801E+03 (-0.4414978E+02)
number of electron 293.9999777 magnetization 61.0434188
augmentation part -2.0006418 magnetization 43.6973232
Broyden mixing:
rms(total) = 0.76867E+02 rms(broyden)= 0.76867E+02
rms(prec ) = 0.76871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
1.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35305.67185691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.05400448
PAW double counting = 2617560.53044663 -2616903.37769985
entropy T*S EENTRO = 0.00125669
eigenvalues EBANDS = -2288.39373294
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.07210638 eV
energy without entropy = 161.07084969 energy(sigma->0) = 161.07168748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4293
total energy-change (2. order) :-0.5235795E+02 (-0.5119137E+02)
number of electron 293.9999839 magnetization 60.5045473
augmentation part -4.0900523 magnetization 42.8332504
Broyden mixing:
rms(total) = 0.48084E+02 rms(broyden)= 0.48078E+02
rms(prec ) = 0.48091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
1.6577 0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35692.92509635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.22234606
PAW double counting = 7552067.57262517 -7551422.74410527
entropy T*S EENTRO = 0.00091032
eigenvalues EBANDS = -1944.34221308
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.71415512 eV
energy without entropy = 108.71324480 energy(sigma->0) = 108.71385168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) : 0.4181055E+02 (-0.1419740E+03)
number of electron 293.9999795 magnetization 57.2473065
augmentation part -3.6882523 magnetization 38.4740371
Broyden mixing:
rms(total) = 0.12444E+02 rms(broyden)= 0.12430E+02
rms(prec ) = 0.12437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
1.1567 1.1567 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35613.24146782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.95039386
PAW double counting = 6651809.84977990 -6651162.80123642
entropy T*S EENTRO = 0.04459496
eigenvalues EBANDS = -1986.20704506
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 150.52470769 eV
energy without entropy = 150.48011273 energy(sigma->0) = 150.50984270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.3982009E+02 (-0.1129839E+03)
number of electron 293.9999773 magnetization 54.1843921
augmentation part -2.7794097 magnetization 36.3608545
Broyden mixing:
rms(total) = 0.24314E+02 rms(broyden)= 0.24311E+02
rms(prec ) = 0.24321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8278
1.3381 1.3381 0.3851 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35484.94643392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.57620310
PAW double counting = 5420460.71390450 -5419811.14780053
entropy T*S EENTRO = -0.02079523
eigenvalues EBANDS = -2147.40014978
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 110.70461643 eV
energy without entropy = 110.72541166 energy(sigma->0) = 110.71154817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) : 0.5421358E+02 (-0.3255517E+02)
number of electron 293.9999783 magnetization 50.1581743
augmentation part -2.5140407 magnetization 30.8855370
Broyden mixing:
rms(total) = 0.36856E+02 rms(broyden)= 0.36855E+02
rms(prec ) = 0.36860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
2.1646 1.2030 0.2226 0.4716 0.4716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35504.90844057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.47802846
PAW double counting = 5617926.25982205 -5617276.60008713
entropy T*S EENTRO = 0.00967487
eigenvalues EBANDS = -2089.25049124
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 164.91819472 eV
energy without entropy = 164.90851985 energy(sigma->0) = 164.91496976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.2016182E+02 (-0.5111359E+01)
number of electron 293.9999784 magnetization 47.4681957
augmentation part -2.5327703 magnetization 29.7548512
Broyden mixing:
rms(total) = 0.27167E+02 rms(broyden)= 0.27167E+02
rms(prec ) = 0.27173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
2.3963 1.0697 0.5303 0.5303 0.2358 0.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35562.14982416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.77969712
PAW double counting = 6534674.08164768 -6534028.08484687
entropy T*S EENTRO = -0.02429546
eigenvalues EBANDS = -2038.77569328
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.75637332 eV
energy without entropy = 144.78066878 energy(sigma->0) = 144.76447180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) :-0.8719409E+01 (-0.9393067E+00)
number of electron 293.9999787 magnetization 43.2762899
augmentation part -2.7049667 magnetization 25.6744655
Broyden mixing:
rms(total) = 0.19100E+02 rms(broyden)= 0.19100E+02
rms(prec ) = 0.19104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0195
3.1480 0.9242 0.9242 0.8802 0.2302 0.5723 0.4574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35610.75799710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.55790352
PAW double counting = 7187933.89907842 -7187289.04907142
entropy T*S EENTRO = 0.03121645
eigenvalues EBANDS = -1991.57385359
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.03696456 eV
energy without entropy = 136.00574811 energy(sigma->0) = 136.02655907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) :-0.1354635E+02 (-0.9422991E+00)
number of electron 293.9999788 magnetization 38.9924725
augmentation part -2.8634525 magnetization 22.6538696
Broyden mixing:
rms(total) = 0.84646E+01 rms(broyden)= 0.84645E+01
rms(prec ) = 0.84714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
3.2329 1.8260 0.8804 0.8804 0.6257 0.6257 0.2307 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35629.28404243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.91687456
PAW double counting = 7880577.17403935 -7879932.88903524
entropy T*S EENTRO = -0.01973822
eigenvalues EBANDS = -1978.33717328
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.49061301 eV
energy without entropy = 122.51035123 energy(sigma->0) = 122.49719242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5481
total energy-change (2. order) :-0.2282139E+02 (-0.6122327E+01)
number of electron 293.9999792 magnetization 38.7532088
augmentation part -2.8582707 magnetization 22.6392477
Broyden mixing:
rms(total) = 0.40854E+01 rms(broyden)= 0.40819E+01
rms(prec ) = 0.41145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
3.2123 1.7033 0.9134 0.9134 0.6074 0.6074 0.4229 0.2309 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35633.03557522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.55121812
PAW double counting = 8058021.72472846 -8057376.49022741
entropy T*S EENTRO = 0.02460271
eigenvalues EBANDS = -1987.03521156
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.66922338 eV
energy without entropy = 99.64462066 energy(sigma->0) = 99.66102247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) : 0.4340574E+01 (-0.1935191E+02)
number of electron 293.9999791 magnetization 38.6561964
augmentation part -2.9428812 magnetization 22.8415872
Broyden mixing:
rms(total) = 0.37014E+01 rms(broyden)= 0.36992E+01
rms(prec ) = 0.37030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
3.1237 1.6189 0.8964 0.8964 0.6381 0.6381 0.4183 0.2313 0.2284 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35632.88125357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.75445708
PAW double counting = 8061454.06955443 -8060808.73378393
entropy T*S EENTRO = 0.02299068
eigenvalues EBANDS = -1981.15185559
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.00979738 eV
energy without entropy = 103.98680670 energy(sigma->0) = 104.00213382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) :-0.3321627E+01 (-0.1765430E+01)
number of electron 293.9999787 magnetization 38.3595122
augmentation part -2.9269198 magnetization 23.2281485
Broyden mixing:
rms(total) = 0.27446E+01 rms(broyden)= 0.27445E+01
rms(prec ) = 0.27480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8260
3.1544 1.6099 0.8751 0.8751 0.6497 0.6497 0.4154 0.2310 0.2467 0.2467
0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35624.60145604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.33901563
PAW double counting = 7932405.43615200 -7931759.90950584
entropy T*S EENTRO = 0.02402843
eigenvalues EBANDS = -1991.52975229
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.68817016 eV
energy without entropy = 100.66414173 energy(sigma->0) = 100.68016068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4707
total energy-change (2. order) :-0.4094090E+02 (-0.3487771E+02)
number of electron 293.9999776 magnetization 37.8708023
augmentation part -2.7872897 magnetization 22.7992431
Broyden mixing:
rms(total) = 0.42557E+01 rms(broyden)= 0.42449E+01
rms(prec ) = 0.42797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7693
3.1528 1.6648 0.8291 0.8291 0.6416 0.6416 0.4268 0.2309 0.3166 0.3166
0.0909 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35624.86944716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.20152726
PAW double counting = 7939551.05719447 -7938905.68480895
entropy T*S EENTRO = 0.02477299
eigenvalues EBANDS = -2031.91165620
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.74727068 eV
energy without entropy = 59.72249769 energy(sigma->0) = 59.73901302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3789
total energy-change (2. order) : 0.4384298E+02 (-0.3757695E+02)
number of electron 293.9999790 magnetization 36.0511174
augmentation part -2.9534389 magnetization 21.1607982
Broyden mixing:
rms(total) = 0.21966E+01 rms(broyden)= 0.21829E+01
rms(prec ) = 0.21858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
3.1979 1.8825 0.8294 0.8294 0.6841 0.6841 0.4870 0.4175 0.2305 0.3440
0.3440 0.1344 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35624.41214809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.14535199
PAW double counting = 7947914.69491937 -7947269.20095350
entropy T*S EENTRO = -0.00347530
eigenvalues EBANDS = -1988.56313028
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.59025247 eV
energy without entropy = 103.59372777 energy(sigma->0) = 103.59141090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3843
total energy-change (2. order) :-0.1269297E+02 (-0.5522834E+00)
number of electron 293.9999790 magnetization 33.9957986
augmentation part -2.9686588 magnetization 19.0872296
Broyden mixing:
rms(total) = 0.14024E+01 rms(broyden)= 0.14015E+01
rms(prec ) = 0.14043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
3.1247 1.9871 1.0176 1.0176 0.6548 0.6548 0.5257 0.5257 0.4582 0.2306
0.3328 0.3328 0.1229 0.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35616.69952567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.25632644
PAW double counting = 7956729.65957360 -7956083.94999393
entropy T*S EENTRO = -0.00984522
eigenvalues EBANDS = -2003.28894443
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.89727906 eV
energy without entropy = 90.90712428 energy(sigma->0) = 90.90056080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.8968908E+01 (-0.7312739E+00)
number of electron 293.9999791 magnetization 33.2982319
augmentation part -2.9891166 magnetization 18.4670516
Broyden mixing:
rms(total) = 0.10815E+01 rms(broyden)= 0.10813E+01
rms(prec ) = 0.11030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
3.0563 2.1274 1.0727 1.0727 0.5819 0.5819 0.5574 0.5574 0.5389 0.3808
0.2306 0.3290 0.3290 0.1246 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35605.64628008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.70800203
PAW double counting = 7843050.00914114 -7842403.96028486
entropy T*S EENTRO = -0.00085001
eigenvalues EBANDS = -2018.11104512
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.92837138 eV
energy without entropy = 81.92922139 energy(sigma->0) = 81.92865472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4446
total energy-change (2. order) :-0.2773708E+01 (-0.7144585E-01)
number of electron 293.9999789 magnetization 32.2620995
augmentation part -2.9669170 magnetization 17.8338196
Broyden mixing:
rms(total) = 0.11533E+01 rms(broyden)= 0.11533E+01
rms(prec ) = 0.11595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
3.0976 2.1959 1.0466 1.0466 0.6839 0.6839 0.5564 0.5564 0.5621 0.4305
0.4305 0.2306 0.3319 0.3319 0.1238 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35602.34843527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.85279921
PAW double counting = 7796403.90928579 -7795757.75347141
entropy T*S EENTRO = -0.03849492
eigenvalues EBANDS = -2022.39670878
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.15466289 eV
energy without entropy = 79.19315781 energy(sigma->0) = 79.16749453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.3185015E+01 (-0.7895989E-01)
number of electron 293.9999790 magnetization 27.6794036
augmentation part -2.9538612 magnetization 13.6311796
Broyden mixing:
rms(total) = 0.10270E+01 rms(broyden)= 0.10270E+01
rms(prec ) = 0.10358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8216
2.9864 2.5208 1.2075 1.2075 0.9327 0.9327 0.5619 0.5619 0.5643 0.5643
0.4855 0.2306 0.3355 0.3355 0.3573 0.1239 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35601.89376631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.92266550
PAW double counting = 7780433.52114541 -7779787.27943460
entropy T*S EENTRO = -0.02474586
eigenvalues EBANDS = -2024.20590439
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.96964802 eV
energy without entropy = 75.99439387 energy(sigma->0) = 75.97789663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) :-0.1205404E+02 (-0.8034290E+00)
number of electron 293.9999788 magnetization 21.2298161
augmentation part -2.9428303 magnetization 8.7339599
Broyden mixing:
rms(total) = 0.15034E+01 rms(broyden)= 0.15034E+01
rms(prec ) = 0.15103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9193
4.3213 2.8637 1.3172 1.3172 0.8979 0.8979 0.7313 0.7313 0.5601 0.5601
0.5617 0.3922 0.3392 0.3392 0.2306 0.3039 0.1239 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35587.13687958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.75593883
PAW double counting = 7697919.57011659 -7697272.92186585
entropy T*S EENTRO = -0.00730230
eigenvalues EBANDS = -2043.27408701
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 63.91560895 eV
energy without entropy = 63.92291125 energy(sigma->0) = 63.91804305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) :-0.1414379E+04 (-0.1312839E+04)
number of electron 293.9999803 magnetization 21.2887250
augmentation part -2.8760807 magnetization 12.3884245
Broyden mixing:
rms(total) = 0.12767E+02 rms(broyden)= 0.12663E+02
rms(prec ) = 0.13093E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
4.3956 2.7474 1.3022 1.3022 0.8803 0.8803 0.7355 0.7355 0.5661 0.5661
0.5743 0.3953 0.3390 0.3390 0.2306 0.3025 0.1239 0.0591 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35572.32917753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.53278502
PAW double counting = 7651272.50179781 -7650614.95240791
entropy T*S EENTRO = -0.00627557
eigenvalues EBANDS = -3476.13990358
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1350.46349348 eV
energy without entropy = -1350.45721791 energy(sigma->0) = -1350.46140162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4905
total energy-change (2. order) :-0.2619689E+05 (-0.8832742E+04)
number of electron 293.9999796 magnetization 20.8386165
augmentation part -3.0212583 magnetization 15.7418399
Broyden mixing:
rms(total) = 0.14327E+02 rms(broyden)= 0.14270E+02
rms(prec ) = 0.14356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
4.6365 2.6687 1.2639 1.2639 0.8790 0.8790 0.7252 0.7252 0.5953 0.5953
0.5484 0.3992 0.3398 0.3398 0.2306 0.3008 0.1239 0.0591 0.0048 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35573.31227173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.07148840
PAW double counting = 7657673.87855826 -7657027.32503542
entropy T*S EENTRO = -0.01504135
eigenvalues EBANDS = -29664.57801401
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27547.35062757 eV
energy without entropy = -27547.33558622 energy(sigma->0) = -27547.34561379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 5247
total energy-change (2. order) :-0.3203825E+06 (-0.6027249E+06)
number of electron 294.0000130 magnetization 20.8238349
augmentation part -3.7868361 magnetization 39.7408987
Broyden mixing:
rms(total) = 0.27026E+02 rms(broyden)= 0.26987E+02
rms(prec ) = 0.27181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
4.6353 2.6678 1.2655 1.2655 0.8785 0.8785 0.7253 0.7253 0.5949 0.5949
0.5482 0.3992 0.3398 0.3398 0.2306 0.3009 0.1239 0.0591 0.0112 0.0046
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35573.79000703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 234.57379624
PAW double counting = 7674298.95305070 -7673659.14878324
entropy T*S EENTRO = -0.02555132
eigenvalues EBANDS = -350041.36495679
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347929.87276317 eV
energy without entropy = -347929.84721185 energy(sigma->0) = -347929.86424606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) : 0.3481109E+06 (-0.1290848E+04)
number of electron 293.9999940 magnetization 20.8829178
augmentation part -3.1328931 magnetization -5.3832686
Broyden mixing:
rms(total) = 0.15259E+02 rms(broyden)= 0.15258E+02
rms(prec ) = 0.15269E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
4.6345 2.6620 1.2654 1.2654 0.8774 0.8774 0.7260 0.7260 0.5953 0.5953
0.5483 0.3996 0.3398 0.3398 0.2306 0.3011 0.1239 0.0591 0.0108 0.0007
0.0007 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35573.82423784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.77456535
PAW double counting = 7674776.74796094 -7674130.58841322
entropy T*S EENTRO = -0.00981945
eigenvalues EBANDS = -1932.01111418
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 181.01862987 eV
energy without entropy = 181.02844932 energy(sigma->0) = 181.02190302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) :-0.1050155E+03 (-0.6137351E+02)
number of electron 293.9999799 magnetization 19.3694102
augmentation part -3.0631306 magnetization 5.1875401
Broyden mixing:
rms(total) = 0.81203E+01 rms(broyden)= 0.81201E+01
rms(prec ) = 0.81243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
4.6804 2.6602 1.2672 1.2672 0.8810 0.8810 0.7233 0.7233 0.5900 0.5900
0.5519 0.3975 0.3402 0.3402 0.2306 0.3008 0.1239 0.0591 0.0120 0.0120
0.0100 0.0100 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35570.37597195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.38052766
PAW double counting = 7636542.94029176 -7635896.43977160
entropy T*S EENTRO = -0.00738492
eigenvalues EBANDS = -2040.42426402
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.00311521 eV
energy without entropy = 76.01050012 energy(sigma->0) = 76.00557684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) :-0.4141341E+02 (-0.2711487E+02)
number of electron 293.9999789 magnetization 19.6322383
augmentation part -2.9419597 magnetization 8.5361254
Broyden mixing:
rms(total) = 0.50202E+01 rms(broyden)= 0.50201E+01
rms(prec ) = 0.50269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
5.0190 2.6763 1.2395 1.2395 0.9364 0.9364 0.6758 0.6758 0.5578 0.5474
0.5474 0.3450 0.3450 0.3442 0.3442 0.2306 0.1728 0.1728 0.1239 0.0591
0.0272 0.0086 0.0086 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35564.82110988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.67780060
PAW double counting = 7619138.42186215 -7618513.15881806
entropy T*S EENTRO = 0.01046663
eigenvalues EBANDS = -2065.47018000
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.58970972 eV
energy without entropy = 34.57924308 energy(sigma->0) = 34.58622084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 6210
total energy-change (2. order) :-0.4664328E+04 (-0.4627278E+04)
number of electron 294.0000552 magnetization 19.6939133
augmentation part -2.8926351 magnetization 12.2100575
Broyden mixing:
rms(total) = 0.14011E+02 rms(broyden)= 0.13911E+02
rms(prec ) = 0.14291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
5.0060 2.6995 1.2495 1.2495 0.9311 0.9311 0.6720 0.6720 0.5542 0.5444
0.5444 0.3446 0.3446 0.3455 0.3455 0.2306 0.1905 0.1905 0.1239 0.0591
0.0269 0.0269 0.0086 0.0086 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35571.96325067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.89105609
PAW double counting = 7668833.09893387 -7668136.30651733
entropy T*S EENTRO = -0.02669499
eigenvalues EBANDS = -6795.36172243
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4629.73850720 eV
energy without entropy = -4629.71181221 energy(sigma->0) = -4629.72960887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4698
total energy-change (2. order) :-0.5562934E+04 (-0.3011264E+04)
number of electron 293.9999773 magnetization 19.6919089
augmentation part -3.1792320 magnetization 11.2614265
Broyden mixing:
rms(total) = 0.14695E+02 rms(broyden)= 0.14636E+02
rms(prec ) = 0.15004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
5.0174 2.6979 1.2435 1.2435 0.9335 0.9335 0.6719 0.6719 0.5504 0.5504
0.5444 0.3447 0.3447 0.3453 0.3453 0.2306 0.1900 0.1900 0.1239 0.0591
0.0256 0.0201 0.0201 0.0086 0.0086 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35573.22078826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.96504866
PAW double counting = 7647600.35423857 -7646878.46890646
entropy T*S EENTRO = -0.03055250
eigenvalues EBANDS = -12384.20076038
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10192.67203209 eV
energy without entropy = -10192.64147959 energy(sigma->0) = -10192.66184793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) : 0.1012969E+05 (-0.4635846E+03)
number of electron 293.9999795 magnetization 19.6679282
augmentation part -3.0646339 magnetization 7.1404464
Broyden mixing:
rms(total) = 0.90068E+01 rms(broyden)= 0.88567E+01
rms(prec ) = 0.90453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
5.0386 2.7203 1.2473 1.2473 0.9340 0.9340 0.6704 0.6704 0.5763 0.5353
0.5353 0.3453 0.3453 0.3453 0.3453 0.2306 0.1845 0.1845 0.1239 0.0591
0.0289 0.0289 0.0272 0.0086 0.0086 0.0054 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35574.15011053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.35265744
PAW double counting = 7645954.74502426 -7645296.89404267
entropy T*S EENTRO = -0.02626131
eigenvalues EBANDS = -2192.94305362
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.98609814 eV
energy without entropy = -62.95983684 energy(sigma->0) = -62.97734437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4374
total energy-change (2. order) :-0.4468385E+04 (-0.9356306E+03)
number of electron 293.9999080 magnetization 19.6702707
augmentation part -3.0336405 magnetization 10.9143469
Broyden mixing:
rms(total) = 0.13052E+02 rms(broyden)= 0.12990E+02
rms(prec ) = 0.13385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6217
5.0613 2.7088 1.2364 1.2364 0.9362 0.9362 0.6727 0.6727 0.5757 0.5361
0.5361 0.3458 0.3458 0.3450 0.3450 0.2306 0.1846 0.1846 0.1239 0.0591
0.0365 0.0365 0.0279 0.0125 0.0086 0.0086 0.0022 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35572.87124734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.35899254
PAW double counting = 7643533.72259494 -7642774.62028847
entropy T*S EENTRO = -0.05227860
eigenvalues EBANDS = -6760.83820821
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4531.37074685 eV
energy without entropy = -4531.31846825 energy(sigma->0) = -4531.35332065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) : 0.4591441E+04 (-0.1169067E+04)
number of electron 293.9999816 magnetization 19.7777498
augmentation part -2.9213855 magnetization 8.9265967
Broyden mixing:
rms(total) = 0.46085E+01 rms(broyden)= 0.41697E+01
rms(prec ) = 0.41764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
5.0727 2.6927 1.2497 1.2497 0.9300 0.9300 0.6744 0.6744 0.5824 0.5328
0.5328 0.3451 0.3451 0.3443 0.3443 0.2306 0.1860 0.1860 0.1239 0.0671
0.0591 0.0278 0.0278 0.0119 0.0197 0.0086 0.0086 0.0033 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35573.88612974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 234.67346257
PAW double counting = 7649803.78943499 -7649157.15028371
entropy T*S EENTRO = 0.02094765
eigenvalues EBANDS = -2058.30649429
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.07062575 eV
energy without entropy = 60.04967810 energy(sigma->0) = 60.06364320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4806
total energy-change (2. order) :-0.4457856E+03 (-0.3878417E+03)
number of electron 293.9999821 magnetization 19.8231658
augmentation part -2.8053724 magnetization 9.7686748
Broyden mixing:
rms(total) = 0.87520E+01 rms(broyden)= 0.86878E+01
rms(prec ) = 0.88932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5894
5.1040 2.6964 1.2513 1.2513 0.9302 0.9302 0.6765 0.6765 0.5927 0.5270
0.5270 0.3457 0.3457 0.3467 0.3467 0.2306 0.2009 0.2009 0.1412 0.1239
0.0591 0.0515 0.0515 0.0294 0.0121 0.0107 0.0086 0.0086 0.0035 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35573.16518221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.09955021
PAW double counting = 7663758.75567127 -7663095.29148779
entropy T*S EENTRO = 0.00348377
eigenvalues EBANDS = -2517.04664881
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.71492529 eV
energy without entropy = -385.71840906 energy(sigma->0) = -385.71608654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.4122896E+03 (-0.2785065E+04)
number of electron 293.9999676 magnetization 20.3412042
augmentation part -2.8680269 magnetization 10.4373670
Broyden mixing:
rms(total) = 0.47950E+01 rms(broyden)= 0.46678E+01
rms(prec ) = 0.46757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5719
4.9569 2.7615 1.2423 1.2423 0.9391 0.9391 0.6635 0.6635 0.5603 0.5405
0.5405 0.3427 0.3427 0.3421 0.3421 0.2306 0.2273 0.2273 0.1239 0.1319
0.1319 0.0591 0.0605 0.0442 0.0299 0.0120 0.0086 0.0086 0.0006 0.0035
0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35573.73497797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.35672387
PAW double counting = 7666300.15028823 -7665690.58003112
entropy T*S EENTRO = 0.01336342
eigenvalues EBANDS = -2052.56034172
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26.57471298 eV
energy without entropy = 26.56134956 energy(sigma->0) = 26.57025851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) : 0.2971595E+02 (-0.2735101E+01)
number of electron 293.9999788 magnetization 20.6351270
augmentation part -2.9364104 magnetization 9.5978793
Broyden mixing:
rms(total) = 0.39742E+01 rms(broyden)= 0.39679E+01
rms(prec ) = 0.39725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5553
4.9645 2.7604 1.2440 1.2440 0.9365 0.9365 0.6659 0.6659 0.5596 0.5410
0.5410 0.3424 0.3424 0.3432 0.3432 0.2306 0.2180 0.2180 0.1239 0.0892
0.1080 0.1080 0.0694 0.0591 0.0410 0.0301 0.0120 0.0109 0.0086 0.0086
0.0006 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35571.54699280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.20386332
PAW double counting = 7653879.97759982 -7653233.64523971
entropy T*S EENTRO = 0.00595831
eigenvalues EBANDS = -2060.63421318
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 56.29066403 eV
energy without entropy = 56.28470572 energy(sigma->0) = 56.28867793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) :-0.3158166E+04 (-0.3041294E+04)
number of electron 294.0002691 magnetization 20.6007600
augmentation part -2.7452009 magnetization 11.5135536
Broyden mixing:
rms(total) = 0.13821E+02 rms(broyden)= 0.13707E+02
rms(prec ) = 0.14105E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5394
4.9742 2.7589 1.2454 1.2454 0.9362 0.9362 0.6651 0.6651 0.5623 0.5387
0.5387 0.3427 0.3427 0.3429 0.3429 0.2306 0.2076 0.2076 0.1239 0.0754
0.0754 0.0978 0.0978 0.0732 0.0591 0.0401 0.0301 0.0120 0.0109 0.0086
0.0086 0.0006 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35573.63749575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.24195453
PAW double counting = 7674648.08467651 -7673960.61790960
entropy T*S EENTRO = -0.00980911
eigenvalues EBANDS = -5258.86652936
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3101.87542451 eV
energy without entropy = -3101.86561540 energy(sigma->0) = -3101.87215481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.4083253E+04 (-0.2016354E+04)
number of electron 293.9999701 magnetization 20.5651279
augmentation part -3.1922250 magnetization 11.6524668
Broyden mixing:
rms(total) = 0.13004E+02 rms(broyden)= 0.12940E+02
rms(prec ) = 0.13351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5311
4.9620 2.7657 1.2420 1.2420 0.9351 0.9351 0.6696 0.6696 0.5811 0.5303
0.5303 0.3430 0.3430 0.3439 0.3439 0.2306 0.2211 0.2211 0.1910 0.1910
0.1239 0.0905 0.0905 0.0826 0.0591 0.0391 0.0302 0.0120 0.0109 0.0086
0.0086 0.0006 0.0049 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35574.70242679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.53717579
PAW double counting = 7674634.82002451 -7673932.61737672
entropy T*S EENTRO = -0.04165776
eigenvalues EBANDS = -9357.05385309
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7185.12842578 eV
energy without entropy = -7185.08676802 energy(sigma->0) = -7185.11453986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) :-0.5578361E+04 (-0.4275986E+02)
number of electron 293.9999769 magnetization 19.9725348
augmentation part -3.2444400 magnetization 12.1114944
Broyden mixing:
rms(total) = 0.13214E+02 rms(broyden)= 0.13210E+02
rms(prec ) = 0.13608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5167
4.9273 2.7666 1.2564 1.2564 0.9305 0.9305 0.6725 0.6725 0.5768 0.5317
0.5317 0.3431 0.3431 0.3432 0.3432 0.2306 0.2385 0.2323 0.2323 0.1239
0.1125 0.1125 0.0632 0.0632 0.0729 0.0591 0.0389 0.0302 0.0120 0.0109
0.0086 0.0086 0.0006 0.0061 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35575.74882511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.93010796
PAW double counting = 7673621.04268139 -7672896.63817297
entropy T*S EENTRO = -0.03676511
eigenvalues EBANDS = -14959.96770073
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12763.48898629 eV
energy without entropy = -12763.45222118 energy(sigma->0) = -12763.47673126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) : 0.1274570E+05 (-0.1874925E+05)
number of electron 293.9999966 magnetization 19.9858174
augmentation part -2.9312073 magnetization 9.3316719
Broyden mixing:
rms(total) = 0.52113E+01 rms(broyden)= 0.46371E+01
rms(prec ) = 0.46454E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5143
4.9331 2.7591 1.2633 1.2633 0.9300 0.9300 0.6720 0.6720 0.5781 0.5289
0.5289 0.3998 0.3435 0.3435 0.3425 0.3425 0.2864 0.2864 0.2306 0.1549
0.1549 0.1239 0.0776 0.0776 0.0824 0.0591 0.0395 0.0300 0.0286 0.0120
0.0109 0.0086 0.0086 0.0006 0.0064 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35575.71782183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.36999108
PAW double counting = 7708111.51145826 -7707546.23619659
entropy T*S EENTRO = 0.02559217
eigenvalues EBANDS = -2055.67014622
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.78743486 eV
energy without entropy = -17.81302703 energy(sigma->0) = -17.79596559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) : 0.6229150E+02 (-0.4819011E+00)
number of electron 293.9999905 magnetization 20.1298067
augmentation part -2.9238148 magnetization 9.3511288
Broyden mixing:
rms(total) = 0.45493E+01 rms(broyden)= 0.45244E+01
rms(prec ) = 0.45312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5235
4.9427 2.7796 1.2703 1.2703 0.9321 0.9321 0.6693 0.6706 0.6706 0.5753
0.5288 0.5288 0.4063 0.4063 0.3435 0.3435 0.3477 0.3477 0.2306 0.2150
0.2150 0.1239 0.1247 0.1247 0.0782 0.0782 0.0591 0.0402 0.0326 0.0303
0.0120 0.0109 0.0086 0.0086 0.0006 0.0064 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35573.18436889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.76409922
PAW double counting = 7716451.87284815 -7715819.71229354
entropy T*S EENTRO = 0.01767812
eigenvalues EBANDS = -2058.18358517
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.50406616 eV
energy without entropy = 44.48638805 energy(sigma->0) = 44.49817346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 5490
total energy-change (2. order) :-0.3661640E+04 (-0.3143020E+04)
number of electron 298.5308971 magnetization 20.1428606
augmentation part -3.3659263 magnetization 15.1356722
Broyden mixing:
rms(total) = 0.21490E+02 rms(broyden)= 0.21085E+02
rms(prec ) = 0.21740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5097
4.9429 2.7796 1.2702 1.2702 0.9321 0.9321 0.6691 0.6706 0.6706 0.5753
0.5289 0.5289 0.4062 0.4062 0.3435 0.3435 0.3477 0.3477 0.2306 0.2150
0.2150 0.1239 0.1247 0.1247 0.0782 0.0782 0.0591 0.0402 0.0326 0.0303
0.0120 0.0109 0.0086 0.0086 0.0006 0.0001 0.0064 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35574.77730614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 234.08411505
PAW double counting = 7738297.15275533 -7737601.69155475
entropy T*S EENTRO = 0.02148544
eigenvalues EBANDS = -5782.85463530
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3617.13545208 eV
energy without entropy = -3617.15693752 energy(sigma->0) = -3617.14261389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4581
total energy-change (2. order) :-0.6472892E+03 (-0.2104979E+05)
number of electron 295.4513984 magnetization 20.1560257
augmentation part -3.0910185 magnetization 15.9098159
Broyden mixing:
rms(total) = 0.91364E+01 rms(broyden)= 0.84784E+01
rms(prec ) = 0.84966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4990
4.9124 2.8089 1.2488 1.2488 0.9452 0.9452 0.6974 0.6692 0.6692 0.5665
0.5387 0.5387 0.4068 0.4068 0.3655 0.3419 0.3419 0.3340 0.2306 0.2207
0.2207 0.1239 0.1217 0.1217 0.0779 0.0779 0.0591 0.0577 0.0120 0.0402
0.0324 0.0303 0.0006 0.0086 0.0086 0.0109 0.0035 0.0064 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35579.95844047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.90018806
PAW double counting = 7742722.31475379 -7742198.31114464
entropy T*S EENTRO = -0.01541070
eigenvalues EBANDS = -6271.28427350
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4264.42463919 eV
energy without entropy = -4264.40922849 energy(sigma->0) = -4264.41950229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4347
total energy-change (2. order) : 0.4156737E+04 (-0.1937909E+03)
number of electron 299.2161170 magnetization 19.9944288
augmentation part -2.9136574 magnetization 15.2523576
Broyden mixing:
rms(total) = 0.49954E+01 rms(broyden)= 0.49503E+01
rms(prec ) = 0.49623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4849
4.9116 2.8083 1.2487 1.2487 0.9462 0.9462 0.6728 0.6680 0.6680 0.5542
0.5414 0.5414 0.4022 0.4022 0.3425 0.3425 0.3581 0.3408 0.2306 0.2175
0.2175 0.1239 0.1240 0.1240 0.0782 0.0782 0.0591 0.0402 0.0120 0.0327
0.0303 0.0207 0.0207 0.0086 0.0086 0.0109 0.0006 0.0064 0.0055 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35576.31506810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.50941990
PAW double counting = 7744889.67359335 -7744274.85563725
entropy T*S EENTRO = 0.00893499
eigenvalues EBANDS = -2194.63857742
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.68764626 eV
energy without entropy = -107.69658125 energy(sigma->0) = -107.69062459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 5274
total energy-change (2. order) :-0.3423759E+04 (-0.2348785E+04)
number of electron 307.5592099 magnetization 20.0227840
augmentation part -3.9221351 magnetization 22.3361046
Broyden mixing:
rms(total) = 0.30304E+02 rms(broyden)= 0.29644E+02
rms(prec ) = 0.30587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4746
4.8929 2.7955 1.2587 1.2587 0.9405 0.9405 0.7057 0.6684 0.6684 0.5635
0.5406 0.5406 0.4103 0.4103 0.3422 0.3422 0.3626 0.3371 0.2306 0.2180
0.2180 0.1239 0.1199 0.1199 0.0783 0.0783 0.0591 0.0341 0.0341 0.0403
0.0327 0.0303 0.0120 0.0052 0.0086 0.0086 0.0109 0.0006 0.0035 0.0064
0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35587.38286809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 241.25956581
PAW double counting = 7745236.10789835 -7744555.01441491
entropy T*S EENTRO = -0.01447898
eigenvalues EBANDS = -5677.33248585
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3531.44709541 eV
energy without entropy = -3531.43261642 energy(sigma->0) = -3531.44226908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4572
total energy-change (2. order) :-0.1127060E+05 (-0.1493904E+05)
number of electron 303.3691262 magnetization 19.5056244
augmentation part -3.3419789 magnetization 18.3750471
Broyden mixing:
rms(total) = 0.13517E+02 rms(broyden)= 0.12524E+02
rms(prec ) = 0.12696E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4624
4.9059 2.7913 1.2574 1.2574 0.9384 0.9384 0.6858 0.6686 0.6686 0.5695
0.5399 0.5399 0.4032 0.4032 0.3419 0.3419 0.3624 0.3356 0.2306 0.2150
0.2150 0.1239 0.1168 0.1168 0.0782 0.0782 0.0591 0.0404 0.0288 0.0288
0.0331 0.0303 0.0120 0.0091 0.0091 0.0086 0.0086 0.0109 0.0006 0.0067
0.0064 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35597.29561364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.96668043
PAW double counting = 7744510.41634446 -7743852.09697815
entropy T*S EENTRO = -0.02492508
eigenvalues EBANDS = -16950.94244686
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14802.04725055 eV
energy without entropy = -14802.02232548 energy(sigma->0) = -14802.03894219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4770
total energy-change (2. order) : 0.1066232E+05 (-0.1148788E+04)
number of electron 310.2906845 magnetization 19.4646818
augmentation part -3.9000416 magnetization 27.8565845
Broyden mixing:
rms(total) = 0.31169E+02 rms(broyden)= 0.30968E+02
rms(prec ) = 0.31795E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4510
4.9058 2.7711 1.2440 1.2440 0.9415 0.9415 0.6680 0.6711 0.6711 0.5599
0.5458 0.5458 0.3924 0.3924 0.3423 0.3423 0.3592 0.3410 0.2306 0.2197
0.2197 0.1239 0.1115 0.1115 0.0778 0.0778 0.0591 0.0515 0.0266 0.0266
0.0398 0.0320 0.0304 0.0120 0.0082 0.0006 0.0086 0.0086 0.0035 0.0109
0.0109 0.0064 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35590.97816429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.14591419
PAW double counting = 7744436.15630162 -7743748.54712673
entropy T*S EENTRO = -0.03517552
eigenvalues EBANDS = -6297.40290243
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4139.73146487 eV
energy without entropy = -4139.69628936 energy(sigma->0) = -4139.71973970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 4761
total energy-change (2. order) : 0.2450472E+04 (-0.1782908E+05)
number of electron 307.8544643 magnetization 19.5013735
augmentation part -3.3517397 magnetization 29.3749006
Broyden mixing:
rms(total) = 0.14620E+02 rms(broyden)= 0.14053E+02
rms(prec ) = 0.14068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4495
4.9678 2.7401 1.1992 1.1992 0.9494 0.9494 0.7594 0.6610 0.6610 0.6365
0.5397 0.5397 0.4611 0.4611 0.3911 0.3395 0.3395 0.3357 0.2306 0.2336
0.2336 0.1239 0.1327 0.1327 0.0614 0.0614 0.0780 0.0780 0.0591 0.0402
0.0120 0.0329 0.0311 0.0304 0.0088 0.0006 0.0086 0.0086 0.0134 0.0109
0.0035 0.0066 0.0066 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35595.88389969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.63338293
PAW double counting = 7733160.26746526 -7732596.30556262
entropy T*S EENTRO = -0.03683892
eigenvalues EBANDS = -3743.86351304
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1689.25927782 eV
energy without entropy = -1689.22243890 energy(sigma->0) = -1689.24699818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) : 0.1525881E+03 (-0.3352022E+02)
number of electron 303.4802903 magnetization 29.0352182
augmentation part -3.7435674 magnetization 38.8694355
Broyden mixing:
rms(total) = 0.13446E+02 rms(broyden)= 0.13422E+02
rms(prec ) = 0.13442E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2842
1.3738 1.3738 1.3616 0.6999 0.6999 0.7065 0.7065 0.6433 0.6433 0.4891
0.2342 0.3240 0.3240 0.3025 0.2542 0.2542 0.1657 0.1239 0.0749 0.0749
0.0864 0.0864 0.0854 0.0543 0.0458 0.0458 0.0332 0.0118 0.0209 0.0089
0.0125 0.0103 0.0103 0.0070 0.0070 0.0006 0.0007 0.0020 0.0064 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35589.53441621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.06313496
PAW double counting = 7737593.85373602 -7736952.35196995
entropy T*S EENTRO = -0.05111620
eigenvalues EBANDS = -3656.58021877
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1536.67116187 eV
energy without entropy = -1536.62004567 energy(sigma->0) = -1536.65412313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4293
total energy-change (2. order) :-0.1050596E+05 ( 0.1776836E+02)
number of electron 303.3734352 magnetization 28.2660172
augmentation part -3.3628486 magnetization 38.1516879
Broyden mixing:
rms(total) = 0.10891E+02 rms(broyden)= 0.10890E+02
rms(prec ) = 0.10912E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
1.5071 1.3649 1.3649 0.6932 0.6932 0.6966 0.6966 0.6457 0.6457 0.4934
0.3255 0.3255 0.3061 0.2616 0.2616 0.1941 0.1697 0.0889 0.0889 0.1260
0.0965 0.0896 0.0896 0.0526 0.0458 0.0458 0.0450 0.0107 0.0107 0.0217
0.0170 0.0170 0.0006 0.0077 0.0077 0.0089 0.0089 0.0036 0.0036 0.0036
0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35611.39194777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.43156907
PAW double counting = 7882275.02733398 -7881629.01103717
entropy T*S EENTRO = 0.01099343
eigenvalues EBANDS = -14137.63009312
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12042.63349330 eV
energy without entropy = -12042.64448673 energy(sigma->0) = -12042.63715778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) : 0.1021193E+05 (-0.2143389E+02)
number of electron 297.8640632 magnetization 28.2697674
augmentation part -3.7095598 magnetization 34.6944300
Broyden mixing:
rms(total) = 0.11809E+02 rms(broyden)= 0.11809E+02
rms(prec ) = 0.11828E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2756
1.4838 1.3480 1.3480 0.6880 0.6880 0.7142 0.7142 0.6398 0.6398 0.4916
0.2383 0.3254 0.3254 0.3051 0.2570 0.2570 0.1698 0.1277 0.0869 0.0869
0.0953 0.0914 0.0914 0.0318 0.0503 0.0503 0.0520 0.0468 0.0108 0.0108
0.0212 0.0180 0.0180 0.0006 0.0097 0.0097 0.0075 0.0075 0.0034 0.0034
0.0068 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35608.87820776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.29265401
PAW double counting = 7883366.89926264 -7882720.79861072
entropy T*S EENTRO = 0.03033296
eigenvalues EBANDS = -3927.18102013
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1830.70590072 eV
energy without entropy = -1830.73623368 energy(sigma->0) = -1830.71601171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) :-0.4532782E+04 (-0.4870963E+02)
number of electron 296.9295912 magnetization 28.1257113
augmentation part -3.9382358 magnetization 36.0911748
Broyden mixing:
rms(total) = 0.13497E+02 rms(broyden)= 0.13497E+02
rms(prec ) = 0.13519E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2699
1.5002 1.3438 1.3438 0.6839 0.6839 0.7148 0.7148 0.6387 0.6387 0.4946
0.2297 0.3251 0.3251 0.3042 0.2573 0.2573 0.1705 0.1268 0.0914 0.0914
0.0952 0.0908 0.0908 0.0447 0.0512 0.0512 0.0523 0.0452 0.0110 0.0091
0.0174 0.0174 0.0223 0.0187 0.0121 0.0073 0.0073 0.0006 0.0031 0.0031
0.0036 0.0088 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35606.96843678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 241.67625158
PAW double counting = 7881953.87792195 -7881307.75274253
entropy T*S EENTRO = 0.00304526
eigenvalues EBANDS = -8455.25372198
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6363.48799423 eV
energy without entropy = -6363.49103948 energy(sigma->0) = -6363.48900931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.7864567E+03 (-0.9295674E+02)
number of electron 293.2256996 magnetization 28.0896198
augmentation part -4.3352986 magnetization 32.7919552
Broyden mixing:
rms(total) = 0.14266E+02 rms(broyden)= 0.14265E+02
rms(prec ) = 0.14301E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2648
1.4985 1.3433 1.3433 0.6842 0.6842 0.7161 0.7161 0.6397 0.6397 0.4973
0.3250 0.3250 0.2250 0.3053 0.2565 0.2565 0.1709 0.1240 0.0919 0.0919
0.0997 0.0912 0.0912 0.0525 0.0528 0.0528 0.0527 0.0427 0.0243 0.0243
0.0117 0.0117 0.0222 0.0169 0.0169 0.0090 0.0090 0.0006 0.0074 0.0045
0.0045 0.0041 0.0060 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35609.18653247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 240.72929848
PAW double counting = 7884540.22254686 -7883894.16202763
entropy T*S EENTRO = 0.01724981
eigenvalues EBANDS = -9238.49496511
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7149.94474179 eV
energy without entropy = -7149.96199160 energy(sigma->0) = -7149.95049172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.1674017E+06 (-0.3032946E+03)
number of electron 294.3133799 magnetization 28.2321196
augmentation part -5.0424297 magnetization 35.3246779
Broyden mixing:
rms(total) = 0.17147E+02 rms(broyden)= 0.17147E+02
rms(prec ) = 0.17182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2072
1.9124 0.8589 0.7936 0.6318 0.6318 0.5839 0.4045 0.4045 0.3003 0.3003
0.1835 0.1835 0.1746 0.1746 0.0925 0.0925 0.0504 0.0504 0.0570 0.0550
0.0550 0.0478 0.0478 0.0338 0.0338 0.0253 0.0095 0.0095 0.0137 0.0137
0.0094 0.0094 0.0071 0.0071 0.0006 0.0026 0.0026 0.0078 0.0078 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35609.64560444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.80201820
PAW double counting = 7883778.84582626 -7883132.77215204
entropy T*S EENTRO = 0.01781107
eigenvalues EBANDS = -176637.79071154
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174551.61312420 eV
energy without entropy = -174551.63093528 energy(sigma->0) = -174551.61906123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) : 0.1591861E+06 (-0.2304591E+04)
number of electron 291.8543454 magnetization 28.2119561
augmentation part -5.4715973 magnetization 32.0125359
Broyden mixing:
rms(total) = 0.15436E+02 rms(broyden)= 0.15436E+02
rms(prec ) = 0.15482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2025
1.9108 0.8606 0.7997 0.6311 0.6311 0.5824 0.4039 0.4039 0.3003 0.3003
0.1852 0.1852 0.1746 0.1746 0.0922 0.0922 0.0499 0.0499 0.0568 0.0544
0.0544 0.0476 0.0476 0.0347 0.0347 0.0257 0.0123 0.0123 0.0134 0.0134
0.0113 0.0113 0.0043 0.0074 0.0074 0.0006 0.0075 0.0075 0.0030 0.0030
0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35606.83714006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 239.27581364
PAW double counting = 7827567.52330235 -7826921.28120137
entropy T*S EENTRO = 0.02407956
eigenvalues EBANDS = -17455.17933167
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15365.54478926 eV
energy without entropy = -15365.56886882 energy(sigma->0) = -15365.55281578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) : 0.8915471E+03 (-0.1026865E+04)
number of electron 292.5386719 magnetization 27.8419341
augmentation part -6.1821613 magnetization 33.3592426
Broyden mixing:
rms(total) = 0.12783E+02 rms(broyden)= 0.12783E+02
rms(prec ) = 0.12861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1992
1.8866 0.8303 0.8303 0.6302 0.6302 0.6192 0.4007 0.4007 0.3064 0.3064
0.1841 0.1841 0.1754 0.1754 0.0921 0.0921 0.0476 0.0476 0.0573 0.0547
0.0547 0.0483 0.0483 0.0318 0.0318 0.0297 0.0297 0.0257 0.0139 0.0152
0.0152 0.0053 0.0127 0.0127 0.0069 0.0069 0.0006 0.0079 0.0079 0.0024
0.0024 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35606.55127603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.07099753
PAW double counting = 7824428.97993949 -7823782.69381616
entropy T*S EENTRO = 0.02311341
eigenvalues EBANDS = -16561.75636686
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14473.99772034 eV
energy without entropy = -14474.02083375 energy(sigma->0) = -14474.00542481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 4374
total energy-change (2. order) :-0.3026161E+05 (-0.2153983E+05)
number of electron 291.9794193 magnetization 27.8267567
augmentation part -6.3262604 magnetization 32.9236853
Broyden mixing:
rms(total) = 0.14993E+02 rms(broyden)= 0.14992E+02
rms(prec ) = 0.15071E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1953
1.8869 0.8331 0.8331 0.6295 0.6295 0.6124 0.4007 0.4007 0.3063 0.3063
0.1829 0.1829 0.1769 0.1769 0.0908 0.0908 0.0506 0.0506 0.0576 0.0556
0.0556 0.0376 0.0376 0.0480 0.0480 0.0220 0.0283 0.0283 0.0256 0.0086
0.0086 0.0159 0.0159 0.0114 0.0114 0.0063 0.0063 0.0006 0.0027 0.0035
0.0045 0.0083 0.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35606.34323057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.24284062
PAW double counting = 7834737.19706558 -7834090.79149635
entropy T*S EENTRO = 0.01429885
eigenvalues EBANDS = -46823.86032586
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44735.61115946 eV
energy without entropy = -44735.62545831 energy(sigma->0) = -44735.61592574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.3592118E+05 (-0.2417933E+03)
number of electron 288.1664038 magnetization 27.7742621
augmentation part -6.9774055 magnetization 30.6690153
Broyden mixing:
rms(total) = 0.18657E+02 rms(broyden)= 0.18657E+02
rms(prec ) = 0.18737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1909
1.8828 0.8251 0.8251 0.6263 0.6263 0.6203 0.4001 0.4001 0.3071 0.3071
0.1853 0.1853 0.1738 0.1738 0.0898 0.0898 0.0511 0.0511 0.0575 0.0532
0.0532 0.0511 0.0511 0.0367 0.0367 0.0281 0.0281 0.0180 0.0180 0.0163
0.0250 0.0172 0.0172 0.0062 0.0119 0.0119 0.0066 0.0066 0.0006 0.0026
0.0026 0.0053 0.0082 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35606.58793279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.50786790
PAW double counting = 7833630.03729169 -7832983.65606639
entropy T*S EENTRO = 0.01772558
eigenvalues EBANDS = -10901.67950084
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8814.43092658 eV
energy without entropy = -8814.44865216 energy(sigma->0) = -8814.43683510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.2274581E+06 (-0.1697476E+05)
number of electron 288.1664038 magnetization 27.7742621
augmentation part -6.9774055 magnetization 30.6690153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24247.89383037
-Hartree energ DENC = -35606.98207174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.92053075
PAW double counting = 7836195.86445289 -7835549.50447384
entropy T*S EENTRO = -0.01225662
eigenvalues EBANDS = -238352.76593763
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236272.55006791 eV
energy without entropy = -236272.53781129 energy(sigma->0) = -236272.54598237
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201
(the norm of the test charge is 1.0000)
1 -88.1913 2 -93.2008 3 -88.0926 4 -89.1925 5 -89.2588
6 -88.9321 7 -88.7056 8 -88.6797 9 -88.2312 10 -88.4101
11 -88.3038 12 -89.7416 13 -87.8755 14 -97.8472 15 -88.9245
16 -88.1389 17 -88.3833 18 -88.4423 19 -88.2853 20 -88.5040
21 -89.4270 22 -88.4535 23 -92.9774 24 -88.7369 25 -88.9158
26 -88.1485 27 -88.3035 28 -88.5047 29 -88.1224 30 -89.2301
31 -97.9106 32 -88.5589 33 -88.8699 34 -88.4477 35 -88.1723
36 -88.2118 37 -88.1786 38 -88.4666 39 -90.3354 40 -89.5393
41 -90.9393 42 -77.5143 43 -81.9505 44 -76.7971 45 -77.7134
46 -82.0738 47 -90.7776 48 -76.4897 49 -79.2073 50 -76.2148
51 -75.8302 52 -76.4757 53 -78.8451 54 -75.3879 55 -74.2233
56 -97.5451 57 -97.6896 58 -96.7632 59 -97.2735 60 -35.8779
61 -36.6301 62 -35.7790 63 -37.8073 64 -38.5001 65 -46.4830
66 -40.3634 67 -11.5374 68 -36.1733 69 -51.3822 70 -46.0794
71 -37.9245 72 -68.3452 73 -38.2051 74 -37.4834 75 -40.1659
E-fermi : 0.0745 XC(G=0): -4.4242 alpha+bet : -5.6635
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3756 1.00000
2 -24.8539 1.00000
3 -22.7713 1.00000
4 -22.1364 1.00000
5 -22.0778 1.00000
6 -21.5454 1.00000
7 -21.1580 1.00000
8 -20.7735 1.00000
9 -20.6111 1.00000
10 -19.3132 1.00000
11 -18.2289 1.00000
12 -18.2284 1.00000
13 -18.0403 1.00000
14 -17.8952 1.00000
15 -17.5854 1.00000
16 -17.3389 1.00000
17 -16.7145 1.00000
18 -13.9443 1.00000
19 -13.8179 1.00000
20 -13.2131 1.00000
21 -12.2392 1.00000
22 -12.0079 1.00000
23 -11.8713 1.00000
24 -11.8437 1.00000
25 -11.7092 1.00000
26 -11.4297 1.00000
27 -10.5690 1.00000
28 -10.4650 1.00000
29 -9.9212 1.00000
30 -9.8746 1.00000
31 -9.8238 1.00000
32 -9.5999 1.00000
33 -9.5233 1.00000
34 -9.4927 1.00000
35 -9.1858 1.00000
36 -9.1446 1.00000
37 -8.9398 1.00000
38 -8.8426 1.00000
39 -8.7623 1.00000
40 -8.6825 1.00000
41 -8.6153 1.00000
42 -8.5855 1.00000
43 -8.5075 1.00000
44 -8.3401 1.00000
45 -8.2829 1.00000
46 -8.2522 1.00000
47 -8.2052 1.00000
48 -8.0245 1.00000
49 -7.9824 1.00000
50 -7.8789 1.00000
51 -7.7648 1.00000
52 -7.6329 1.00000
53 -7.5841 1.00000
54 -7.4763 1.00000
55 -7.3786 1.00000
56 -7.1587 1.00000
57 -7.0606 1.00000
58 -7.0060 1.00000
59 -6.9966 1.00000
60 -6.8331 1.00000
61 -6.8057 1.00000
62 -6.7793 1.00000
63 -6.7330 1.00000
64 -6.5657 1.00000
65 -6.4821 1.00000
66 -6.4481 1.00000
67 -6.3901 1.00000
68 -6.3147 1.00000
69 -6.2625 1.00000
70 -6.1913 1.00000
71 -6.1100 1.00000
72 -6.0608 1.00000
73 -5.9515 1.00000
74 -5.9049 1.00000
75 -5.8661 1.00000
76 -5.7349 1.00000
77 -5.6849 1.00000
78 -5.6335 1.00000
79 -5.5942 1.00000
80 -5.4867 1.00000
81 -5.3381 1.00000
82 -5.3024 1.00000
83 -5.2014 1.00000
84 -5.1522 1.00000
85 -5.0400 1.00000
86 -5.0131 1.00000
87 -4.9869 1.00000
88 -4.8241 1.00000
89 -4.6993 1.00000
90 -4.6645 1.00000
91 -4.6173 1.00000
92 -4.4600 1.00000
93 -4.3506 1.00000
94 -4.1960 1.00000
95 -4.1012 1.00000
96 -4.0799 1.00000
97 -3.9890 1.00000
98 -3.8967 1.00000
99 -3.8530 1.00000
100 -3.8213 1.00000
101 -3.6009 1.00000
102 -3.4962 1.00000
103 -3.4062 1.00000
104 -3.2298 1.00000
105 -3.0900 1.00000
106 -3.0301 1.00000
107 -2.8964 1.00000
108 -2.8264 1.00000
109 -2.7612 1.00000
110 -2.6500 1.00000
111 -2.6230 1.00000
112 -2.5996 1.00000
113 -2.5156 1.00000
114 -2.4697 1.00000
115 -2.3897 1.00000
116 -2.2468 1.00000
117 -2.1704 1.00000
118 -2.0775 1.00000
119 -1.9826 1.00000
120 -1.8930 1.00000
121 -1.7841 1.00000
122 -1.7323 1.00000
123 -1.6046 1.00000
124 -1.5518 1.00000
125 -1.4732 1.00000
126 -1.4159 1.00000
127 -1.1693 1.00000
128 -1.0945 1.00000
129 -0.9914 1.00000
130 -0.9106 1.00000
131 -0.8299 1.00000
132 -0.7452 1.00000
133 -0.6927 1.00000
134 -0.6495 1.00000
135 -0.5849 1.00002
136 -0.5599 1.00003
137 -0.5201 1.00011
138 -0.4237 1.00121
139 -0.2889 1.01379
140 -0.2121 1.03051
141 -0.1827 1.03493
142 -0.0898 0.99534
143 0.0137 0.74448
144 0.0806 0.47426
145 0.1912 0.08753
146 0.4049 -0.02068
147 0.4251 -0.01629
148 0.4677 -0.00890
149 0.4980 -0.00537
150 0.5712 -0.00124
151 0.6787 -0.00008
152 0.7408 -0.00001
153 0.7489 -0.00001
154 0.9604 -0.00000
155 1.0826 -0.00000
156 1.2105 -0.00000
157 1.3752 -0.00000
158 1.4455 -0.00000
159 1.5707 -0.00000
160 1.6976 -0.00000
161 1.7802 -0.00000
162 1.9917 -0.00000
163 2.0132 -0.00000
164 2.1212 -0.00000
165 2.1693 -0.00000
166 2.2769 -0.00000
167 2.3379 -0.00000
168 2.3524 -0.00000
169 2.5552 -0.00000
170 2.6245 -0.00000
171 2.7099 -0.00000
172 2.7635 -0.00000
173 2.8094 -0.00000
174 2.8882 -0.00000
175 2.9343 -0.00000
176 2.9837 -0.00000
177 3.0598 -0.00000
178 3.1344 -0.00000
179 3.2330 -0.00000
180 3.2970 -0.00000
181 3.3597 -0.00000
182 3.4878 -0.00000
183 3.5457 -0.00000
184 3.6385 -0.00000
185 3.6980 -0.00000
186 3.7506 -0.00000
187 3.8485 -0.00000
188 3.9383 -0.00000
189 3.9600 -0.00000
190 4.0269 -0.00000
191 4.0518 -0.00000
192 4.1689 -0.00000
193 4.2613 -0.00000
194 4.2690 -0.00000
195 4.3455 -0.00000
196 4.3867 -0.00000
197 4.4642 -0.00000
198 4.5024 -0.00000
199 4.6118 -0.00000
200 4.7373 -0.00000
201 4.7708 -0.00000
202 4.7924 -0.00000
203 4.8744 -0.00000
204 4.9556 -0.00000
205 5.0529 -0.00000
206 5.0870 -0.00000
207 5.2245 -0.00000
208 5.2424 -0.00000
209 5.3777 -0.00000
210 5.3895 -0.00000
211 5.4085 0.00000
212 5.4644 0.00000
213 5.5242 0.00000
214 5.5350 0.00000
215 5.5754 0.00000
216 5.7088 0.00000
217 5.7123 0.00000
218 5.7672 0.00000
219 5.7787 0.00000
220 5.8920 0.00000
221 5.9841 0.00000
222 6.0879 0.00000
223 6.1812 0.00000
224 6.2819 0.00000
225 6.3429 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -26.3749 1.00000
2 -24.8537 1.00000
3 -22.7709 1.00000
4 -22.1362 1.00000
5 -22.0774 1.00000
6 -21.5453 1.00000
7 -21.1577 1.00000
8 -20.7733 1.00000
9 -20.6110 1.00000
10 -19.3133 1.00000
11 -18.2283 1.00000
12 -18.2250 1.00000
13 -18.0425 1.00000
14 -17.8958 1.00000
15 -17.5880 1.00000
16 -17.3386 1.00000
17 -16.7144 1.00000
18 -13.9430 1.00000
19 -13.8187 1.00000
20 -13.2127 1.00000
21 -12.2400 1.00000
22 -12.0025 1.00000
23 -11.8701 1.00000
24 -11.7641 1.00000
25 -11.7085 1.00000
26 -11.5205 1.00000
27 -10.5572 1.00000
28 -10.2935 1.00000
29 -9.9443 1.00000
30 -9.8255 1.00000
31 -9.7845 1.00000
32 -9.6114 1.00000
33 -9.5547 1.00000
34 -9.3815 1.00000
35 -9.2865 1.00000
36 -9.1454 1.00000
37 -9.1156 1.00000
38 -8.9637 1.00000
39 -8.8801 1.00000
40 -8.7600 1.00000
41 -8.6326 1.00000
42 -8.5925 1.00000
43 -8.5522 1.00000
44 -8.4290 1.00000
45 -8.3969 1.00000
46 -8.2716 1.00000
47 -8.1548 1.00000
48 -8.0499 1.00000
49 -8.0208 1.00000
50 -7.9154 1.00000
51 -7.7747 1.00000
52 -7.6536 1.00000
53 -7.6062 1.00000
54 -7.4387 1.00000
55 -7.3531 1.00000
56 -7.1890 1.00000
57 -7.1199 1.00000
58 -7.0550 1.00000
59 -6.9953 1.00000
60 -6.8946 1.00000
61 -6.8133 1.00000
62 -6.7601 1.00000
63 -6.6042 1.00000
64 -6.5423 1.00000
65 -6.5236 1.00000
66 -6.4189 1.00000
67 -6.3335 1.00000
68 -6.2988 1.00000
69 -6.2645 1.00000
70 -6.1529 1.00000
71 -6.0760 1.00000
72 -5.9265 1.00000
73 -5.8784 1.00000
74 -5.7556 1.00000
75 -5.7004 1.00000
76 -5.6199 1.00000
77 -5.5864 1.00000
78 -5.4985 1.00000
79 -5.3559 1.00000
80 -5.3040 1.00000
81 -5.2170 1.00000
82 -5.1546 1.00000
83 -5.1373 1.00000
84 -5.0893 1.00000
85 -5.0122 1.00000
86 -4.9692 1.00000
87 -4.8644 1.00000
88 -4.7510 1.00000
89 -4.6650 1.00000
90 -4.5782 1.00000
91 -4.5079 1.00000
92 -4.4394 1.00000
93 -4.2146 1.00000
94 -4.1714 1.00000
95 -4.0906 1.00000
96 -3.9958 1.00000
97 -3.9084 1.00000
98 -3.8893 1.00000
99 -3.8406 1.00000
100 -3.7522 1.00000
101 -3.5807 1.00000
102 -3.4753 1.00000
103 -3.3642 1.00000
104 -3.2640 1.00000
105 -3.2102 1.00000
106 -3.1149 1.00000
107 -3.0889 1.00000
108 -2.9977 1.00000
109 -2.9625 1.00000
110 -2.8595 1.00000
111 -2.6761 1.00000
112 -2.6359 1.00000
113 -2.6007 1.00000
114 -2.5585 1.00000
115 -2.4593 1.00000
116 -2.3714 1.00000
117 -2.2330 1.00000
118 -2.1832 1.00000
119 -2.1091 1.00000
120 -2.0139 1.00000
121 -1.9088 1.00000
122 -1.8620 1.00000
123 -1.7451 1.00000
124 -1.7311 1.00000
125 -1.5841 1.00000
126 -1.5500 1.00000
127 -1.4604 1.00000
128 -1.4037 1.00000
129 -1.2387 1.00000
130 -1.1443 1.00000
131 -1.0613 1.00000
132 -0.9605 1.00000
133 -0.9255 1.00000
134 -0.7565 1.00000
135 -0.6221 1.00000
136 -0.5540 1.00004
137 -0.5193 1.00011
138 -0.4573 1.00055
139 -0.3535 1.00496
140 -0.2729 1.01697
141 -0.1705 1.03546
142 -0.0883 0.99352
143 -0.0439 0.91638
144 0.0003 0.79109
145 0.1449 0.22134
146 0.2070 0.05391
147 0.2673 -0.02097
148 0.3975 -0.02238
149 0.4854 -0.00668
150 0.5613 -0.00155
151 0.5894 -0.00082
152 0.6870 -0.00007
153 0.7590 -0.00001
154 0.8149 -0.00000
155 0.8668 -0.00000
156 0.9534 -0.00000
157 1.2127 -0.00000
158 1.5399 -0.00000
159 1.5608 -0.00000
160 1.7592 -0.00000
161 1.8773 -0.00000
162 2.1801 -0.00000
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170 2.8842 -0.00000
171 2.9578 -0.00000
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174 3.1449 -0.00000
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184 3.8215 -0.00000
185 3.8989 -0.00000
186 4.0179 -0.00000
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207 5.2253 -0.00000
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220 5.8786 0.00000
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222 6.0281 0.00000
223 6.0970 0.00000
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225 6.2630 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.8537 1.00000
3 -22.7709 1.00000
4 -22.1362 1.00000
5 -22.0776 1.00000
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95 -4.1473 1.00000
96 -4.0382 1.00000
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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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.977 26.480 -0.008 -0.002 0.001 -0.015 -0.004 0.002
26.480 36.954 -0.011 -0.003 0.001 -0.020 -0.006 0.003
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0.001 0.001 -0.000 0.001 4.256 -0.000 0.001 7.936
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-0.004 -0.006 0.001 7.936 0.001 0.001 14.808 0.002
0.002 0.003 -0.000 0.001 7.936 -0.000 0.002 14.806
pseudopotential strength for first ion, spin component: 2
18.975 26.477 -0.007 -0.002 0.001 -0.013 -0.004 0.002
26.477 36.950 -0.010 -0.003 0.001 -0.018 -0.005 0.002
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0.001 0.001 -0.000 0.001 4.257 -0.001 0.001 7.938
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0.002 0.002 -0.001 0.001 7.938 -0.001 0.003 14.810
total augmentation occupancy for first ion, spin component: 1
6.555 -3.195 -0.180 0.033 0.101 0.063 -0.014 -0.075
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total augmentation occupancy for first ion, spin component: 2
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0.014 -0.024 0.047 0.044 -0.012 0.013 -0.010 0.011
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0.026 -0.013 -0.010 0.067 -0.013 0.008 -0.048 0.008
0.131 -0.106 0.011 -0.017 0.121 -0.007 0.008 -0.082
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 117.93208 117.93208 117.93208
Ewald 28100.24485-33002.47112 29150.06653 -8.24750 -260.19219 -312.02043
Hartree 29646.72175-25944.05282 29889.65239 22.80012 -139.96018 -60.74537
E(xc) -1148.27457 -1161.56283 -1153.52467 -0.55012 0.53288 1.57576
Local -61494.01375 55254.28299-62565.97623 -60.64695 342.61702 277.65865
n-local-63883.79057************************ 14422.74195 45.64302 15044.83934
augment -292.01498 -301.66289 -293.42854 1.98161 2.32922 1.78394
Kinetic 4176.74854 4181.59825 4146.98116 11.35675 4.47280 1.49852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -64776.4466496-103599.8861517-120211.9538011 14389.4358699 -4.5574314 14954.5904155
in kB -49343.9242533 -78917.9585996 -91572.3206428 10961.2562951 -3.4716562 11391.7668360
external PRESSURE = -73278.0678319 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.472E+02 0.381E+02 -.107E+02 0.478E+02 -.168E+02 0.136E+02 0.585E+03 0.268E+03 -.264E+02 0.368E+00 -.211E+02 -.198E+01
-.238E+03 0.191E+03 -.227E+02 0.244E+03 -.184E+03 0.114E+02 -.728E+04 0.146E+05 -.769E+04 -.112E+01 -.233E+02 0.743E+01
0.557E+01 0.265E+02 -.116E+02 -.603E+01 -.311E+00 0.176E+02 -.490E+03 0.187E+03 0.106E+04 0.249E+00 -.249E+02 -.640E+01
0.148E+03 0.102E+03 -.877E+02 -.100E+03 0.445E+01 0.689E+02 0.561E+04 0.180E+05 -.450E+03 -.101E+02 -.390E+02 0.793E+00
-.378E+01 0.170E+03 0.887E+02 0.247E+00 -.206E+03 -.776E+02 0.691E+03 -.742E+03 0.257E+04 0.156E+01 0.329E+02 -.343E+01
0.314E+02 0.198E+03 -.783E+02 -.258E+02 -.232E+03 0.795E+02 0.109E+04 0.107E+04 0.387E+03 -.208E+01 0.319E+02 -.359E+01
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0.150E+02 0.127E+03 0.877E+01 -.165E+02 -.145E+03 -.911E+01 0.621E+03 -.418E+03 0.201E+03 0.834E+00 0.190E+02 -.145E+01
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0.254E+02 0.101E+03 0.781E+01 -.233E+02 -.102E+03 -.959E+01 0.395E+04 0.133E+04 0.683E+03 -.544E+00 0.464E-01 0.144E+01
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0.214E+02 -.368E+03 0.738E+02 -.170E+02 0.395E+03 -.639E+02 0.203E+03 0.779E+03 0.150E+03 -.989E+00 -.176E+02 -.730E+01
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0.568E+02 -.748E+02 0.273E+02 -.703E+02 0.123E+03 -.196E+02 -.490E+04 0.413E+04 -.307E+04 -.115E+02 -.189E+02 0.352E+01
0.202E+02 0.518E+03 -.297E+02 -.250E+02 -.560E+03 0.292E+02 -.239E+04 -.189E+02 0.118E+04 -.753E+01 0.430E+02 -.470E+01
0.153E+03 0.611E+03 -.510E+01 -.200E+03 -.668E+03 0.201E+02 -.430E+03 0.867E+03 0.637E+03 -.163E+02 0.446E+02 0.789E+01
0.363E+02 0.682E+03 0.996E+02 -.258E+02 -.735E+03 -.914E+02 -.120E+05 0.195E+05 0.829E+04 0.524E+01 0.268E+02 -.253E+01
-.238E+02 0.696E+03 -.879E+02 0.203E+02 -.717E+03 0.815E+02 -.298E+05 0.553E+05 -.782E+04 0.661E+01 0.121E+02 0.886E+01
-.795E+02 0.441E+03 0.135E+03 0.104E+03 -.383E+03 -.185E+03 -.295E+04 -.265E+04 0.328E+03 0.107E+02 0.813E+02 -.180E+02
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-.687E+02 0.655E+03 -.899E+01 0.835E+02 -.729E+03 0.161E+02 0.561E+04 -.202E+04 0.112E+05 -.228E+01 0.368E+02 -.146E+01
-.889E+02 -.768E+03 -.140E+03 0.743E+02 0.785E+03 0.131E+03 -.220E+04 -.888E+03 0.191E+04 0.422E+01 -.221E+02 -.560E+01
0.202E+02 -.719E+03 0.894E+02 -.190E+02 0.738E+03 -.945E+02 -.107E+03 -.221E+04 -.611E+03 0.999E+00 -.177E+02 0.687E+01
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0.469E+02 -.666E+03 -.492E+02 -.460E+02 0.690E+03 0.478E+02 -.109E+04 0.291E+04 0.525E+03 0.580E+00 -.222E+02 0.748E+00
0.122E+02 -.779E+02 0.226E+02 -.118E+02 0.827E+02 -.242E+02 -.187E+01 0.200E+02 -.309E+02 -.340E+00 -.444E+01 0.130E+01
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0.148E+02 -.106E+03 -.654E+01 -.121E+02 0.109E+03 0.594E+01 0.133E+02 -.660E+01 -.434E+01 -.206E+01 -.323E+01 0.322E+00
-.662E+01 -.718E+02 0.110E+02 0.622E+01 0.728E+02 -.122E+02 0.658E+01 -.459E+02 -.118E+02 0.398E+00 -.296E+01 0.714E+00
-.326E+01 -.986E+02 -.112E+02 0.955E+00 0.103E+03 0.155E+02 -.134E+01 -.602E+01 0.191E+02 0.171E+01 -.396E+01 -.313E+01
-.739E+02 0.714E+02 0.376E+02 0.998E+02 -.928E+02 -.495E+02 0.306E+03 -.165E+03 -.301E+02 0.278E-01 -.380E+01 0.251E+00
0.171E+01 -.103E+03 0.378E+02 0.113E+01 0.111E+03 -.570E+02 -.247E+01 0.372E+02 -.276E+02 -.152E+00 -.414E+01 0.894E+00
-.139E+02 -.105E+03 0.522E+01 0.157E+02 0.107E+03 -.618E+01 -.152E+02 0.100E+02 -.161E+02 -.573E+00 -.285E+01 0.367E+00
-.796E+01 0.144E+03 0.120E+02 0.787E+01 -.149E+03 -.120E+02 0.225E+00 -.343E+02 -.180E+02 0.199E+00 0.400E+01 -.628E+00
-.836E+02 0.114E+03 0.667E+02 0.139E+03 -.129E+03 -.106E+03 0.340E+03 0.157E+02 -.164E+03 -.875E-01 0.714E+01 -.486E+00
-.517E+02 0.134E+03 -.944E+02 0.615E+02 -.148E+03 0.108E+03 0.305E+03 -.271E+03 0.558E+03 0.417E+00 0.550E+01 0.297E+01
0.191E+02 0.801E+02 -.435E+02 -.153E+02 -.890E+02 0.347E+02 -.440E+02 0.506E+01 0.164E+03 -.199E+01 0.763E+01 0.508E+01
0.157E+02 0.236E+03 -.345E+02 -.458E+02 -.413E+03 0.921E+02 -.977E+02 -.731E+03 0.245E+03 0.155E+00 0.375E+01 0.919E-01
-.207E+02 0.976E+02 -.611E+01 0.200E+02 -.105E+03 0.660E+01 0.221E+02 -.414E+01 -.926E+01 -.788E+00 0.762E+01 -.172E+01
0.242E+02 0.104E+03 -.245E+02 -.243E+02 -.110E+03 0.228E+02 -.119E+02 0.827E+01 0.367E+02 -.113E+01 0.637E+01 0.233E+01
-.191E+02 0.402E+02 0.480E+01 0.315E+02 -.433E+02 -.116E+02 0.236E+02 0.784E+01 -.980E+02 -.828E+00 0.807E+01 -.646E+00
-----------------------------------------------------------------------------------------------
0.198E+03 0.931E+03 -.408E+03 -.746E-13 0.732E-12 -.187E-12 -.973E+05 0.157E+06 -.176E+05 0.190E+02 -.640E+02 -.227E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.21919 11.71315 0.85817 1880.903287 -1842.412559 214.951283
0.17296 14.21754 5.03902 -5978.505205 12517.652570 -7450.941575
2.37002 11.87381 2.12509 804.494121 -1922.134976 1301.709793
1.93635 14.05699 3.17058 6939.957413 15909.457551 -227.406518
0.01957 6.04278 4.69611 1983.984029 -2855.160855 2820.986880
1.93535 6.04278 3.44999 2386.840066 -1047.757303 625.053502
0.01957 7.88950 0.69301 1224.635489 -2067.527527 331.770984
1.93535 7.88950 2.03445 1914.436559 -2526.760070 439.324918
0.01957 9.82706 4.74195 -207.592681 -838.806161 700.830754
1.93535 9.82706 3.40415 299.990505 -4344.322480 2960.026433
0.16901 11.87850 6.11272 1304.610986 -978.183949 -161.660227
0.14154 14.17114 10.55664 9314.710423 27596.542212 18726.317070
2.05156 11.93436 7.49192 226.396461 -1418.250908 997.053396
1.90429 14.30998 8.73571 -9981.019908 2236.648776 -24684.450641
1.93535 6.04278 8.86862 4517.647445 -5825.281336 2875.126484
0.01957 7.88950 6.11164 2529.098421 -1013.424821 1827.870753
1.93535 7.88950 7.45308 2369.981483 -232.840975 -194.579116
0.01957 9.82706 10.16058 -1983.514603 1073.494785 -2278.988115
1.93535 9.82706 8.82278 997.482397 -2370.843476 -144.963328
4.04063 12.03434 0.58259 1878.580766 -3342.987173 -685.155419
3.96099 14.72719 5.24231 1463.458708 -6517.989778 -573.076414
5.75279 11.90254 2.09294 2211.120017 -64.451241 1472.982098
5.99376 14.13673 3.26459 75247.904804 -15816.704473-143411.642918
3.85112 6.04278 4.69611 -1165.053918 -7753.072370 4455.307691
5.76690 6.04278 3.44999 3607.845394 -1368.415465 1351.491016
3.85112 7.88950 0.69301 1306.513147 -2745.150886 407.851065
5.76690 7.88950 2.03445 1278.744643 -2030.669095 253.301952
3.85112 9.82706 4.74195 -1582.627978 -5920.646853 -1642.100356
5.76690 9.82706 3.40415 1402.805092 -2463.626046 482.995727
3.93896 11.69428 6.24815 2826.012250 -1557.772665 2820.954102
3.84720 14.63513 10.47689 2391.373462 12211.371147 -2209.659930
5.89041 11.95589 7.41791 -36.100153 -1985.027248 -800.999262
5.89095 13.83877 9.05596 1789.993482 23.460758 2050.608203
3.85112 6.04278 10.11474 -583.435011 -2414.038796 -45.532538
5.76690 6.04278 8.86862 2406.808752 -2788.306927 99.535343
5.76690 7.88950 7.45308 844.068716 -1201.896278 296.680884
3.85112 9.82706 10.16058 5242.884452 -782.600239 922.745726
5.76690 9.82706 8.82278 -71.368866 -1416.120048 596.582263
1.08876 17.50203 8.30414 1501.157165 -1321.766210 392.651497
5.18271 18.30126 5.39672 1226.164326 -2802.236941 1527.860833
1.96778 14.73746 8.19821 -16984.249492 12744.535015 -41333.848966
3.85381 13.56496 5.34447 1713.815069 6736.414034 -3557.634601
7.40194 14.93165 5.08868 5599.748361 -11137.189110 -4578.840333
2.49793 15.02579 2.87545 -40134.702718 -4053.266350 27356.366462
0.41935 14.99222 0.24802 -39641.904523 -34241.942113 -32027.671932
6.32322 14.09666 2.49259 -18348.387385 19410.770359 154035.661882
3.92548 15.29085 10.70354 -706.891953 15199.596217 13489.063666
5.61962 12.10501 10.43579 -3628.959586 2049.493645 -2816.170983
0.03958 5.13741 5.84567 -1103.746762 -2129.113887 1412.112463
1.83750 4.84049 2.35681 802.194251 -1256.407934 900.192063
2.73745 4.93371 9.08270 -10688.278745 17392.181821 8531.822293
4.00872 4.77633 5.33860 -28482.331159 53148.579902 -7580.180274
6.02631 4.79134 2.46966 -1619.619329 -4622.362218 500.243975
3.64730 4.95733 0.18043 -1946.461889 -471.901537 874.226988
6.12596 4.63806 8.92181 6918.188961 -4172.068130 11435.648401
2.16247 18.08477 9.64733 -918.493689 -3003.948744 2137.145633
4.97990 18.07586 3.42084 1189.911209 -4317.854887 -369.148719
6.83599 17.16267 8.85545 2359.083841 -1004.367524 -124.431077
4.05628 18.33642 6.83864 203.346215 805.070235 764.541666
1.10962 15.22982 6.93070 1292.648278 -2090.316711 209.258786
1.26504 15.31045 1.58081 1350.870744 -2038.473594 297.885682
6.89535 15.31483 1.37672 1308.412442 -2118.192451 235.837336
5.31703 16.64454 2.98975 1301.056169 -2158.450188 228.158119
3.29042 15.59094 1.36298 1292.552230 -2115.838492 260.756516
6.14992 11.60324 10.20631 1626.012679 -2301.051300 198.705202
1.25168 17.75096 7.18785 1294.707555 -2069.277730 194.510295
6.91736 17.72279 2.29887 1280.526845 -2101.005680 223.775003
0.28161 3.84272 5.25579 1294.818485 -2146.260191 221.919530
2.39261 4.77116 1.97274 1690.004954 -2102.559750 36.553837
0.39309 4.81083 6.51746 1609.528212 -2389.408006 814.560612
3.42068 5.02228 6.56907 1252.349686 -2106.815796 401.195213
5.94202 4.30587 2.63244 1166.791770 -3015.424467 543.516367
4.76961 4.82120 1.13789 1315.120888 -2114.615370 229.973633
6.78351 4.75201 6.88246 1281.345100 -2102.125269 277.863803
2.83676 6.49131 2.76766 1329.607350 -2097.845470 135.017162
-----------------------------------------------------------------------------------
total drift: -97086.463678 158297.675228 -18034.270862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -236272.5500679107 eV
energy without entropy= -236272.5378112937 energy(sigma->0) = -236272.54598237
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 1.2 %
volume of typ 3: 0.8 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.704 0.648 0.038 1.390
2 1.162 1.846 1.155 4.164
3 0.708 0.703 0.045 1.455
4 1.042 1.505 0.748 3.296
5 0.721 1.052 0.282 2.054
6 0.684 1.054 0.247 1.984
7 0.719 0.749 0.043 1.512
8 0.681 0.820 0.069 1.571
9 0.700 0.794 0.052 1.546
10 0.706 0.784 0.054 1.543
11 0.689 0.789 0.048 1.526
12 1.258 1.932 1.094 4.285
13 0.697 0.804 0.043 1.544
14 1.212 1.912 1.357 4.481
15 0.851 0.989 0.345 2.185
16 0.680 0.842 0.057 1.578
17 0.730 0.676 0.042 1.448
18 0.694 0.820 0.057 1.571
19 0.673 0.814 0.052 1.539
20 0.664 0.713 0.104 1.481
21 1.091 1.453 0.720 3.264
22 0.743 0.644 0.051 1.438
23 1.532 2.143 1.301 4.976
24 0.820 1.020 0.349 2.189
25 0.692 0.922 0.182 1.795
26 0.678 0.795 0.055 1.528
27 0.675 0.845 0.055 1.575
28 0.714 0.723 0.040 1.477
29 0.685 0.776 0.052 1.512
30 0.707 0.749 0.070 1.526
31 1.214 1.929 1.331 4.474
32 0.688 0.803 0.050 1.540
33 0.753 0.645 0.034 1.432
34 0.773 0.985 0.349 2.108
35 0.758 0.946 0.258 1.961
36 0.703 0.719 0.041 1.462
37 0.686 0.793 0.050 1.528
38 0.710 0.803 0.055 1.567
39 0.749 0.944 0.242 1.935
40 0.864 0.746 0.183 1.793
41 1.285 4.387 0.054 5.726
42 2.460 2.962 0.020 5.441
43 1.577 3.610 0.042 5.230
44 2.242 3.042 0.022 5.306
45 2.698 3.089 0.029 5.817
46 2.543 3.445 0.040 6.029
47 1.323 4.324 0.055 5.701
48 1.513 2.789 0.019 4.320
49 1.723 2.969 0.017 4.710
50 1.488 3.002 0.024 4.514
51 1.961 2.675 0.015 4.651
52 2.238 2.722 0.012 4.971
53 1.817 3.226 0.028 5.072
54 1.602 2.665 0.010 4.277
55 1.551 2.571 0.010 4.132
56 1.884 2.636 0.036 4.557
57 1.635 2.554 0.047 4.237
58 1.611 2.572 0.021 4.204
59 1.483 2.676 0.034 4.194
60 0.105 0.001 0.000 0.105
61 0.063 0.001 0.000 0.064
62 0.064 0.001 0.000 0.064
63 0.106 0.001 0.000 0.107
64 0.119 0.001 0.000 0.120
65 0.270 0.018 0.001 0.289
66 0.183 0.001 0.000 0.184
67 0.112 0.000 0.000 0.113
68 0.093 0.001 0.000 0.094
69 0.344 0.025 0.002 0.372
70 0.237 0.015 0.001 0.253
71 0.088 0.001 0.000 0.089
72 0.606 0.047 0.004 0.656
73 0.085 0.001 0.000 0.086
74 0.081 0.001 0.000 0.082
75 0.167 0.002 0.000 0.169
--------------------------------------------------
tot 69.57 97.66 11.94 179.17
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.039 0.027 -0.002 0.064
2 -0.089 -0.016 0.029 -0.076
3 0.039 0.009 -0.000 0.047
4 -0.183 -0.216 -0.137 -0.536
5 -0.003 -0.002 -0.014 -0.019
6 0.032 0.037 0.007 0.076
7 0.056 0.153 -0.001 0.208
8 0.046 0.045 0.002 0.093
9 0.023 0.033 0.000 0.057
10 0.022 0.028 0.002 0.052
11 0.035 0.025 -0.001 0.059
12 -0.350 -0.437 -0.248 -1.034
13 0.034 0.013 -0.001 0.046
14 0.027 -0.033 -0.047 -0.053
15 -0.041 -0.006 -0.028 -0.075
16 0.044 0.012 0.001 0.057
17 0.033 0.020 -0.001 0.052
18 0.030 0.042 0.002 0.074
19 0.048 0.022 -0.000 0.070
20 0.033 0.039 -0.004 0.068
21 -0.171 -0.262 -0.161 -0.593
22 0.041 0.026 0.000 0.066
23 -0.449 -0.364 -0.173 -0.987
24 -0.043 -0.018 -0.047 -0.109
25 0.018 0.032 0.000 0.050
26 0.050 0.054 0.000 0.104
27 0.044 0.038 0.001 0.083
28 0.058 0.074 0.000 0.132
29 0.042 0.019 0.001 0.061
30 0.038 0.037 0.003 0.078
31 0.024 -0.026 -0.004 -0.006
32 0.038 0.041 -0.000 0.079
33 0.040 0.040 -0.002 0.077
34 -0.043 0.012 -0.004 -0.035
35 0.000 0.025 -0.002 0.023
36 0.052 0.052 -0.001 0.103
37 0.041 0.029 0.001 0.071
38 0.017 0.039 -0.001 0.055
39 -0.002 0.015 -0.006 0.007
40 0.001 0.006 0.006 0.013
41 0.062 -0.144 -0.007 -0.089
42 -1.149 0.152 -0.003 -0.999
43 -0.157 0.181 0.001 0.026
44 -0.895 0.117 -0.001 -0.779
45 -1.338 0.065 -0.002 -1.275
46 -1.102 0.127 -0.000 -0.975
47 0.055 -0.032 -0.006 0.018
48 -0.246 0.123 -0.001 -0.125
49 -0.424 0.047 -0.000 -0.378
50 -0.226 0.156 -0.001 -0.070
51 -0.673 0.178 0.000 -0.495
52 -0.958 0.128 -0.000 -0.830
53 -0.519 0.092 -0.005 -0.432
54 -0.323 0.173 0.000 -0.150
55 -0.267 0.096 0.000 -0.171
56 -0.556 0.193 -0.005 -0.369
57 -0.281 0.230 0.003 -0.048
58 -0.285 0.194 -0.002 -0.093
59 -0.142 0.212 -0.003 0.067
60 0.092 0.000 -0.000 0.092
61 0.016 0.000 -0.000 0.016
62 0.041 -0.000 -0.000 0.041
63 0.018 0.000 -0.000 0.018
64 0.078 -0.000 -0.000 0.078
65 -0.023 -0.001 -0.000 -0.024
66 0.011 0.000 -0.000 0.011
67 0.107 -0.000 -0.000 0.107
68 0.066 -0.000 -0.000 0.066
69 -0.032 -0.002 -0.000 -0.034
70 -0.032 -0.002 -0.000 -0.034
71 0.003 -0.000 -0.000 0.003
72 -0.145 -0.006 -0.000 -0.151
73 0.000 -0.000 -0.000 0.000
74 0.025 -0.000 -0.000 0.025
75 0.009 0.000 -0.000 0.009
--------------------------------------------------
tot -9.52 1.94 -0.86 -8.44
total amount of memory used by VASP MPI-rank0 530059. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7052. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1768.727
User time (sec): 1356.642
System time (sec): 412.086
Elapsed time (sec): 1771.613
Maximum memory used (kb): 1115448.
Average memory used (kb): N/A
Minor page faults: 642807
Major page faults: 0
Voluntary context switches: 60388