iterations/neb0_image01_iter50_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 2024.09.29 08:35:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.203 0.529 0.305- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.638 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.75 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.556 0.347- 51 1.01 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.11
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.355 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 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 .
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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202622870 0.529251240 0.305236830
0.254356240 0.398625350 0.257006550
0.124183220 0.458035460 0.206971980
0.657711230 0.637158660 0.507078230
0.561027990 0.578831440 0.508619790
0.607683100 0.773973500 0.506530090
0.256467360 0.491869360 0.263524650
0.155878130 0.537593500 0.224601930
0.348020790 0.541389760 0.339827190
0.437292860 0.476815910 0.340936850
0.362365710 0.424266630 0.464283990
0.618233290 0.572943040 0.459629290
0.655327550 0.723542410 0.461840610
0.648616480 0.420373870 0.456057730
0.583550630 0.319194300 0.385179220
0.578486960 0.364343040 0.580132390
0.268851460 0.524362620 0.165254310
0.296692780 0.511957770 0.333997030
0.180186880 0.563171700 0.130002900
0.120733160 0.598571580 0.252535410
0.616038130 0.580993820 0.349887990
0.638364180 0.498434470 0.484073870
0.652042010 0.712331960 0.351406380
0.702764010 0.765711760 0.477483740
0.382852310 0.478766170 0.381837640
0.332949670 0.461757440 0.549665340
0.459410570 0.556351770 0.347389650
0.603194550 0.368283720 0.473689580
0.613522940 0.383340070 0.667384350
0.618381940 0.256407440 0.347584350
0.190901130 0.500831420 0.363864300
0.210528910 0.580160860 0.329196540
0.243527520 0.545419730 0.134867500
0.249151080 0.375577830 0.322763160
0.286049430 0.379563240 0.230294430
0.227554450 0.381807810 0.212213760
0.097715640 0.464495930 0.156888400
0.108543330 0.440550460 0.269146820
0.146391400 0.417999960 0.183388950
0.161659460 0.586783300 0.087245200
0.092159650 0.585933790 0.277965060
0.364500540 0.561629250 0.250275260
0.346637570 0.600070800 0.400840580
0.461010810 0.424027440 0.393000910
0.439156540 0.459567130 0.244196500
0.330970120 0.375155520 0.423631400
0.401880570 0.389887290 0.503403170
0.301366760 0.478088200 0.538279100
0.348814630 0.492617440 0.593470570
0.482156680 0.571464380 0.300960630
0.465310170 0.578777090 0.406832040
0.653770920 0.638565090 0.580146430
0.691812300 0.618605940 0.494193410
0.628252270 0.623250580 0.327695340
0.560836800 0.569234550 0.580893090
0.538968150 0.541755980 0.477049140
0.546417950 0.628627730 0.497411480
0.606868700 0.824544390 0.477389250
0.609912130 0.779490880 0.579532790
0.575499470 0.749933800 0.491894130
0.659437460 0.749979020 0.313451230
0.703141320 0.800152870 0.522898620
0.660118260 0.415306850 0.359210460
0.687830230 0.399705250 0.510857100
0.541701840 0.287370400 0.418018460
0.575400770 0.361901290 0.305503370
0.540982940 0.413198940 0.586554790
0.561641200 0.294636560 0.591560060
0.620067330 0.432177820 0.681520210
0.640670730 0.354540650 0.680428280
0.642794020 0.267199410 0.302983480
0.627757710 0.218066480 0.388242910
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.20262287 0.52925124 0.30523683
0.25435624 0.39862535 0.25700655
0.12418322 0.45803546 0.20697198
0.65771123 0.63715866 0.50707823
0.56102799 0.57883144 0.50861979
0.60768310 0.77397350 0.50653009
0.25646736 0.49186936 0.26352465
0.15587813 0.53759350 0.22460193
0.34802079 0.54138976 0.33982719
0.43729286 0.47681591 0.34093685
0.36236571 0.42426663 0.46428399
0.61823329 0.57294304 0.45962929
0.65532755 0.72354241 0.46184061
0.64861648 0.42037387 0.45605773
0.58355063 0.31919430 0.38517922
0.57848696 0.36434304 0.58013239
0.26885146 0.52436262 0.16525431
0.29669278 0.51195777 0.33399703
0.18018688 0.56317170 0.13000290
0.12073316 0.59857158 0.25253541
0.61603813 0.58099382 0.34988799
0.63836418 0.49843447 0.48407387
0.65204201 0.71233196 0.35140638
0.70276401 0.76571176 0.47748374
0.38285231 0.47876617 0.38183764
0.33294967 0.46175744 0.54966534
0.45941057 0.55635177 0.34738965
0.60319455 0.36828372 0.47368958
0.61352294 0.38334007 0.66738435
0.61838194 0.25640744 0.34758435
0.19090113 0.50083142 0.36386430
0.21052891 0.58016086 0.32919654
0.24352752 0.54541973 0.13486750
0.24915108 0.37557783 0.32276316
0.28604943 0.37956324 0.23029443
0.22755445 0.38180781 0.21221376
0.09771564 0.46449593 0.15688840
0.10854333 0.44055046 0.26914682
0.14639140 0.41799996 0.18338895
0.16165946 0.58678330 0.08724520
0.09215965 0.58593379 0.27796506
0.36450054 0.56162925 0.25027526
0.34663757 0.60007080 0.40084058
0.46101081 0.42402744 0.39300091
0.43915654 0.45956713 0.24419650
0.33097012 0.37515552 0.42363140
0.40188057 0.38988729 0.50340317
0.30136676 0.47808820 0.53827910
0.34881463 0.49261744 0.59347057
0.48215668 0.57146438 0.30096063
0.46531017 0.57877709 0.40683204
0.65377092 0.63856509 0.58014643
0.69181230 0.61860594 0.49419341
0.62825227 0.62325058 0.32769534
0.56083680 0.56923455 0.58089309
0.53896815 0.54175598 0.47704914
0.54641795 0.62862773 0.49741148
0.60686870 0.82454439 0.47738925
0.60991213 0.77949088 0.57953279
0.57549947 0.74993380 0.49189413
0.65943746 0.74997902 0.31345123
0.70314132 0.80015287 0.52289862
0.66011826 0.41530685 0.35921046
0.68783023 0.39970525 0.51085710
0.54170184 0.28737040 0.41801846
0.57540077 0.36190129 0.30550337
0.54098294 0.41319894 0.58655479
0.56164120 0.29463656 0.59156006
0.62006733 0.43217782 0.68152021
0.64067073 0.35454065 0.68042828
0.64279402 0.26719941 0.30298348
0.62775771 0.21806648 0.38824291
position of ions in cartesian coordinates (Angst):
6.07868610 10.58502480 4.57855245
7.63068720 7.97250700 3.85509825
3.72549660 9.16070920 3.10457970
19.73133690 12.74317320 7.60617345
16.83083970 11.57662880 7.62929685
18.23049300 15.47947000 7.59795135
7.69402080 9.83738720 3.95286975
4.67634390 10.75187000 3.36902895
10.44062370 10.82779520 5.09740785
13.11878580 9.53631820 5.11405275
10.87097130 8.48533260 6.96425985
18.54699870 11.45886080 6.89443935
19.65982650 14.47084820 6.92760915
19.45849440 8.40747740 6.84086595
17.50651890 6.38388600 5.77768830
17.35460880 7.28686080 8.70198585
8.06554380 10.48725240 2.47881465
8.90078340 10.23915540 5.00995545
5.40560640 11.26343400 1.95004350
3.62199480 11.97143160 3.78803115
18.48114390 11.61987640 5.24831985
19.15092540 9.96868940 7.26110805
19.56126030 14.24663920 5.27109570
21.08292030 15.31423520 7.16225610
11.48556930 9.57532340 5.72756460
9.98849010 9.23514880 8.24498010
13.78231710 11.12703540 5.21084475
18.09583650 7.36567440 7.10534370
18.40568820 7.66680140 10.01076525
18.55145820 5.12814880 5.21376525
5.72703390 10.01662840 5.45796450
6.31586730 11.60321720 4.93794810
7.30582560 10.90839460 2.02301250
7.47453240 7.51155660 4.84144740
8.58148290 7.59126480 3.45441645
6.82663350 7.63615620 3.18320640
2.93146920 9.28991860 2.35332600
3.25629990 8.81100920 4.03720230
4.39174200 8.35999920 2.75083425
4.84978380 11.73566600 1.30867800
2.76478950 11.71867580 4.16947590
10.93501620 11.23258500 3.75412890
10.39912710 12.00141600 6.01260870
13.83032430 8.48054880 5.89501365
13.17469620 9.19134260 3.66294750
9.92910360 7.50311040 6.35447100
12.05641710 7.79774580 7.55104755
9.04100280 9.56176400 8.07418650
10.46443890 9.85234880 8.90205855
14.46470040 11.42928760 4.51440945
13.95930510 11.57554180 6.10248060
19.61312760 12.77130180 8.70219645
20.75436900 12.37211880 7.41290115
18.84756810 12.46501160 4.91543010
16.82510400 11.38469100 8.71339635
16.16904450 10.83511960 7.15573710
16.39253850 12.57255460 7.46117220
18.20606100 16.49088780 7.16083875
18.29736390 15.58981760 8.69299185
17.26498410 14.99867600 7.37841195
19.78312380 14.99958040 4.70176845
21.09423960 16.00305740 7.84347930
19.80354780 8.30613700 5.38815690
20.63490690 7.99410500 7.66285650
16.25105520 5.74740800 6.27027690
17.26202310 7.23802580 4.58255055
16.22948820 8.26397880 8.79832185
16.84923600 5.89273120 8.87340090
18.60201990 8.64355640 10.22280315
19.22012190 7.09081300 10.20642420
19.28382060 5.34398820 4.54475220
18.83273130 4.36132960 5.82364365
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2379
Maximum index for augmentation-charges 1418 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447139E+04 (-0.4419084E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -19310.67198579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69885646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02221603
eigenvalues EBANDS = -1103.41968368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.13876871 eV
energy without entropy = 1447.11655269 energy(sigma->0) = 1447.13136337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219331E+04 (-0.1142263E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -19310.67198579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69885646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01778511
eigenvalues EBANDS = -2322.74606441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.80795707 eV
energy without entropy = 227.79017196 energy(sigma->0) = 227.80202870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906487E+03 (-0.5872514E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -19310.67198579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69885646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02791611
eigenvalues EBANDS = -2913.40489679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84074432 eV
energy without entropy = -362.86866042 energy(sigma->0) = -362.85004969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7064900E+02 (-0.7037960E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -19310.67198579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69885646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03902428
eigenvalues EBANDS = -2984.06500911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48974847 eV
energy without entropy = -433.52877275 energy(sigma->0) = -433.50275656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1585463E+01 (-0.1583110E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2851099 magnetization
Broyden mixing:
rms(total) = 0.42600E+01 rms(broyden)= 0.42576E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -19310.67198579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69885646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03928361
eigenvalues EBANDS = -2985.65073111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07521113 eV
energy without entropy = -435.11449475 energy(sigma->0) = -435.08830567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598115E+02 (-0.1480000E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3916233 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -19739.44817003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01390783
PAW double counting = 10120.50006048 -9975.00621396
entropy T*S EENTRO = 0.04627679
eigenvalues EBANDS = -2531.10103675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09405653 eV
energy without entropy = -389.14033331 energy(sigma->0) = -389.10948212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474449E+01 (-0.1337959E+01)
number of electron 184.0000044 magnetization
augmentation part 6.0988262 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -19882.14922958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23656040
PAW double counting = 15011.76444394 -14866.99157208
entropy T*S EENTRO = 0.02927792
eigenvalues EBANDS = -2392.41020684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61960714 eV
energy without entropy = -385.64888506 energy(sigma->0) = -385.62936644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1472037E+01 (-0.2110641E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1956693 magnetization
Broyden mixing:
rms(total) = 0.43052E+00 rms(broyden)= 0.43045E+00
rms(prec ) = 0.44998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2781 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -19955.21986216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.22560915
PAW double counting = 17227.44029432 -17082.87656079
entropy T*S EENTRO = 0.03852042
eigenvalues EBANDS = -2321.65669002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14756997 eV
energy without entropy = -384.18609039 energy(sigma->0) = -384.16041011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5461295E+00 (-0.1549402E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1671775 magnetization
Broyden mixing:
rms(total) = 0.13207E+00 rms(broyden)= 0.13191E+00
rms(prec ) = 0.15095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.2934 1.0806 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20038.16807707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44008201
PAW double counting = 18911.07738064 -18766.82232999
entropy T*S EENTRO = 0.02437522
eigenvalues EBANDS = -2242.05399041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60144049 eV
energy without entropy = -383.62581571 energy(sigma->0) = -383.60956556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6437779E-01 (-0.3107758E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1589306 magnetization
Broyden mixing:
rms(total) = 0.10546E+00 rms(broyden)= 0.10526E+00
rms(prec ) = 0.12224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.3102 1.0904 1.0264 0.7489 0.7489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20054.57200402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86143475
PAW double counting = 18968.99164316 -18824.70580568
entropy T*S EENTRO = 0.03540050
eigenvalues EBANDS = -2226.04885052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53706270 eV
energy without entropy = -383.57246319 energy(sigma->0) = -383.54886286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2316284E-01 (-0.2505792E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1544998 magnetization
Broyden mixing:
rms(total) = 0.99282E-01 rms(broyden)= 0.99074E-01
rms(prec ) = 0.11696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
2.2505 1.3120 1.0994 1.0994 0.9224 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20063.05609183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05478385
PAW double counting = 18990.45019946 -18846.14135240
entropy T*S EENTRO = 0.04125589
eigenvalues EBANDS = -2217.76381395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51389986 eV
energy without entropy = -383.55515576 energy(sigma->0) = -383.52765183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1935995E-01 (-0.2700318E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1581869 magnetization
Broyden mixing:
rms(total) = 0.92398E-01 rms(broyden)= 0.92129E-01
rms(prec ) = 0.10580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
2.0917 1.8447 1.0637 1.0637 0.7327 0.7327 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20077.66715131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27741627
PAW double counting = 18973.26251387 -18828.89557804
entropy T*S EENTRO = 0.04321248
eigenvalues EBANDS = -2203.41607229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49453991 eV
energy without entropy = -383.53775239 energy(sigma->0) = -383.50894407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1843487E-01 (-0.1721039E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1537783 magnetization
Broyden mixing:
rms(total) = 0.69856E-01 rms(broyden)= 0.69570E-01
rms(prec ) = 0.82633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1105
2.1634 2.1634 1.0905 1.0905 0.7597 0.7597 0.4284 0.4284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20087.37585313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45821415
PAW double counting = 18964.96748906 -18820.57814825
entropy T*S EENTRO = 0.04535563
eigenvalues EBANDS = -2193.89428161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47610503 eV
energy without entropy = -383.52146066 energy(sigma->0) = -383.49122358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1294031E-01 (-0.4441806E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1521619 magnetization
Broyden mixing:
rms(total) = 0.41434E-01 rms(broyden)= 0.41306E-01
rms(prec ) = 0.51795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.6113 2.6113 1.0974 1.0974 0.9113 0.9113 0.8412 0.3956 0.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20099.96609296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67015255
PAW double counting = 18958.98919928 -18814.57153995
entropy T*S EENTRO = 0.04319595
eigenvalues EBANDS = -2181.52919871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46316473 eV
energy without entropy = -383.50636067 energy(sigma->0) = -383.47756337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2480376E-02 (-0.1604790E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1492121 magnetization
Broyden mixing:
rms(total) = 0.29393E-01 rms(broyden)= 0.29244E-01
rms(prec ) = 0.36197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
2.8844 2.6192 1.1281 1.1281 1.0332 0.8978 0.8978 0.4833 0.4368 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20117.76422316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93088258
PAW double counting = 18938.07389047 -18793.62152460
entropy T*S EENTRO = 0.04314300
eigenvalues EBANDS = -2164.02397175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46068435 eV
energy without entropy = -383.50382735 energy(sigma->0) = -383.47506535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4307364E-02 (-0.7913854E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1487278 magnetization
Broyden mixing:
rms(total) = 0.19535E-01 rms(broyden)= 0.19504E-01
rms(prec ) = 0.25092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
3.3475 2.5268 0.9478 0.9478 1.1251 1.1251 1.0203 0.7367 0.7367 0.4054
0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20124.19171688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00046877
PAW double counting = 18925.93025286 -18781.47142510
entropy T*S EENTRO = 0.04397721
eigenvalues EBANDS = -2157.67766767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46499171 eV
energy without entropy = -383.50896892 energy(sigma->0) = -383.47965078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7555852E-02 (-0.2822513E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1476557 magnetization
Broyden mixing:
rms(total) = 0.15013E-01 rms(broyden)= 0.14985E-01
rms(prec ) = 0.19241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
3.7884 2.4716 1.4614 1.1573 1.1573 1.0154 1.0154 0.8274 0.8274 0.5685
0.4151 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20131.50502765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06301288
PAW double counting = 18910.66475198 -18766.19859834
entropy T*S EENTRO = 0.04514619
eigenvalues EBANDS = -2150.44295174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47254757 eV
energy without entropy = -383.51769375 energy(sigma->0) = -383.48759629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9968601E-02 (-0.2673254E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1472959 magnetization
Broyden mixing:
rms(total) = 0.87453E-02 rms(broyden)= 0.87084E-02
rms(prec ) = 0.11803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
4.1532 2.4902 1.9084 1.2204 0.9977 0.9977 1.0046 1.0046 0.8848 0.8848
0.5663 0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20138.22448106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10899753
PAW double counting = 18902.75191361 -18758.28459583
entropy T*S EENTRO = 0.04724851
eigenvalues EBANDS = -2143.78271804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48251617 eV
energy without entropy = -383.52976467 energy(sigma->0) = -383.49826567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8957268E-02 (-0.2372797E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1473786 magnetization
Broyden mixing:
rms(total) = 0.95696E-02 rms(broyden)= 0.95412E-02
rms(prec ) = 0.11676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
4.1510 2.4900 1.9067 1.2221 1.0039 1.0039 0.9974 0.9974 0.8854 0.8854
0.5665 0.4146 0.4146 0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20142.40665878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11813642
PAW double counting = 18898.95800400 -18754.49015885
entropy T*S EENTRO = 0.05012125
eigenvalues EBANDS = -2139.62203658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49147343 eV
energy without entropy = -383.54159469 energy(sigma->0) = -383.50818052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1049623E-02 (-0.1018571E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1475428 magnetization
Broyden mixing:
rms(total) = 0.98360E-02 rms(broyden)= 0.98309E-02
rms(prec ) = 0.11885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
4.2456 2.4930 2.0814 1.1631 0.9653 0.9653 1.0312 1.0312 0.8666 0.8666
0.5555 0.4151 0.4151 0.5172 0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20142.71043565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11826352
PAW double counting = 18899.42577829 -18754.95798375
entropy T*S EENTRO = 0.05057185
eigenvalues EBANDS = -2139.31983642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49252306 eV
energy without entropy = -383.54309490 energy(sigma->0) = -383.50938034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3419041E-03 (-0.1138107E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1475259 magnetization
Broyden mixing:
rms(total) = 0.10204E-01 rms(broyden)= 0.10201E-01
rms(prec ) = 0.12409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
4.4282 1.6426 2.4441 2.3437 1.0279 1.0279 1.1278 1.0576 1.0576 0.8349
0.8349 0.5628 0.4149 0.4149 0.6598 0.6598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20143.12056562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12157542
PAW double counting = 18900.48139602 -18756.01386763
entropy T*S EENTRO = 0.05074298
eigenvalues EBANDS = -2138.91326523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49286496 eV
energy without entropy = -383.54360794 energy(sigma->0) = -383.50977929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9970728E-03 (-0.1597263E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1476937 magnetization
Broyden mixing:
rms(total) = 0.12228E-01 rms(broyden)= 0.12223E-01
rms(prec ) = 0.13788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
4.6931 3.2430 2.4898 2.4293 1.0360 1.0360 1.1741 1.0789 1.0789 0.8474
0.8474 0.6649 0.6649 0.4148 0.4148 0.5477 0.5477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20143.28964368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12440715
PAW double counting = 18894.68573816 -18750.21804356
entropy T*S EENTRO = 0.04949149
eigenvalues EBANDS = -2138.74493655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49186789 eV
energy without entropy = -383.54135938 energy(sigma->0) = -383.50836505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.9585004E-03 (-0.1092614E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1480403 magnetization
Broyden mixing:
rms(total) = 0.17882E-01 rms(broyden)= 0.17862E-01
rms(prec ) = 0.18850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
5.2804 3.0531 2.6310 2.4951 1.1154 1.1154 1.2017 0.8203 0.8203 1.0554
1.0554 0.8858 0.8858 0.7694 0.7694 0.5641 0.4149 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20143.72008210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12791422
PAW double counting = 18886.07974695 -18741.61136405
entropy T*S EENTRO = 0.04569246
eigenvalues EBANDS = -2138.31393598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49090939 eV
energy without entropy = -383.53660185 energy(sigma->0) = -383.50614021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7340012E-02 (-0.1878608E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1471863 magnetization
Broyden mixing:
rms(total) = 0.80336E-02 rms(broyden)= 0.80277E-02
rms(prec ) = 0.90469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
5.6280 3.6273 2.7018 2.4885 1.2030 1.2030 1.1848 1.0490 1.0490 0.8179
0.8179 0.9646 0.9646 0.7496 0.7496 0.6788 0.5743 0.4149 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20145.80257145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13305431
PAW double counting = 18896.83431535 -18752.36694524
entropy T*S EENTRO = 0.04639195
eigenvalues EBANDS = -2136.24361343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49824940 eV
energy without entropy = -383.54464135 energy(sigma->0) = -383.51371338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.3035303E-02 (-0.5673302E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1473785 magnetization
Broyden mixing:
rms(total) = 0.70644E-02 rms(broyden)= 0.70509E-02
rms(prec ) = 0.77923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
6.0483 3.7451 2.8432 2.4052 1.3653 1.2321 1.2321 1.1419 1.1419 0.8746
0.8746 0.8565 0.8565 0.7631 0.7631 0.7404 0.7404 0.4149 0.4149 0.5655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20146.54371145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13220142
PAW double counting = 18898.21621793 -18753.74805873
entropy T*S EENTRO = 0.04364190
eigenvalues EBANDS = -2135.50269488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50128470 eV
energy without entropy = -383.54492660 energy(sigma->0) = -383.51583200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4310158E-02 (-0.7756542E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1472456 magnetization
Broyden mixing:
rms(total) = 0.50297E-02 rms(broyden)= 0.50231E-02
rms(prec ) = 0.55721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
6.2176 3.9491 2.8561 2.3272 1.5851 1.1704 1.1704 1.1373 1.1373 1.1489
1.1489 0.7450 0.7450 0.8350 0.8350 0.7232 0.7232 0.4149 0.4149 0.5897
0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20147.24477743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12714255
PAW double counting = 18902.00052279 -18757.53168209
entropy T*S EENTRO = 0.04256087
eigenvalues EBANDS = -2134.80048065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50559486 eV
energy without entropy = -383.54815573 energy(sigma->0) = -383.51978182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.1618634E-02 (-0.2301528E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1473268 magnetization
Broyden mixing:
rms(total) = 0.50833E-02 rms(broyden)= 0.50756E-02
rms(prec ) = 0.54674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
6.5248 4.2683 3.0662 2.2876 1.5669 1.5669 1.4416 1.0894 1.0894 1.1513
1.1513 0.7825 0.7825 0.7760 0.7760 0.8350 0.8350 0.8573 0.4149 0.4149
0.6636 0.5672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20147.45461379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12432828
PAW double counting = 18900.24867796 -18755.77912622
entropy T*S EENTRO = 0.04120580
eigenvalues EBANDS = -2134.58880464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50721349 eV
energy without entropy = -383.54841930 energy(sigma->0) = -383.52094876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.3263946E-02 (-0.1161738E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1475306 magnetization
Broyden mixing:
rms(total) = 0.68288E-02 rms(broyden)= 0.68220E-02
rms(prec ) = 0.72158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
6.5254 4.2834 3.0629 2.2898 1.5837 1.5837 1.4329 1.0875 1.0875 1.1502
1.1502 0.7834 0.7834 0.7748 0.7748 0.8358 0.8358 0.8569 0.4149 0.4149
0.5671 0.6619 0.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20147.84216593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11891415
PAW double counting = 18900.56713430 -18756.09727609
entropy T*S EENTRO = 0.03893755
eigenvalues EBANDS = -2134.19714053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51047744 eV
energy without entropy = -383.54941499 energy(sigma->0) = -383.52345663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4760946E-04 (-0.4867318E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1474481 magnetization
Broyden mixing:
rms(total) = 0.63824E-02 rms(broyden)= 0.63812E-02
rms(prec ) = 0.67980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
6.5436 4.2801 3.0739 2.2862 1.5440 1.5440 1.5204 1.0981 1.0981 1.1000
1.1000 0.7807 0.7807 0.7983 0.7983 0.8488 0.8488 0.8453 0.4149 0.4149
0.5673 0.6589 0.2290 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20147.82671457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11872366
PAW double counting = 18901.24926227 -18756.77943645
entropy T*S EENTRO = 0.03935152
eigenvalues EBANDS = -2134.21273537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51042983 eV
energy without entropy = -383.54978135 energy(sigma->0) = -383.52354701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1051268E-04 (-0.2962192E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1473887 magnetization
Broyden mixing:
rms(total) = 0.64124E-02 rms(broyden)= 0.64123E-02
rms(prec ) = 0.68179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
6.5602 4.2543 3.0836 2.2799 1.5820 1.4851 1.4851 1.1048 1.1048 1.1198
1.1198 0.7791 0.7791 0.8441 0.8417 0.8417 0.7888 0.7888 0.6620 0.5674
0.4149 0.4149 0.2781 0.3082 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20147.82497474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11857630
PAW double counting = 18901.05960851 -18756.58980823
entropy T*S EENTRO = 0.03932143
eigenvalues EBANDS = -2134.21426169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51041932 eV
energy without entropy = -383.54974075 energy(sigma->0) = -383.52352646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1979425E-04 (-0.3030860E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1473363 magnetization
Broyden mixing:
rms(total) = 0.58932E-02 rms(broyden)= 0.58932E-02
rms(prec ) = 0.62682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
7.0271 3.5421 3.3910 1.9963 2.2275 2.2275 1.2942 1.2942 1.1918 1.1918
1.0127 1.0127 0.8052 0.8052 0.8071 0.8071 0.8654 0.8324 0.8324 0.4149
0.4149 0.5683 0.6353 0.6353 0.6365 0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20147.84406414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11901841
PAW double counting = 18902.00915522 -18757.53938992
entropy T*S EENTRO = 0.03963378
eigenvalues EBANDS = -2134.19591157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51043911 eV
energy without entropy = -383.55007289 energy(sigma->0) = -383.52365037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.9535712E-03 (-0.1766958E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1470629 magnetization
Broyden mixing:
rms(total) = 0.57876E-02 rms(broyden)= 0.57771E-02
rms(prec ) = 0.61741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
7.0868 2.9223 2.9223 3.3860 2.2299 2.2299 1.3247 1.3247 1.1383 1.1383
1.0399 1.0399 0.8793 0.8793 0.7946 0.7946 0.6000 0.6000 0.7934 0.7934
0.8263 0.4149 0.4149 0.7143 0.5682 0.6216 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.11575268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12046268
PAW double counting = 18909.29069790 -18764.82073105
entropy T*S EENTRO = 0.04266150
eigenvalues EBANDS = -2133.92985014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51139268 eV
energy without entropy = -383.55405418 energy(sigma->0) = -383.52561318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4303318E-03 (-0.1129895E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1471309 magnetization
Broyden mixing:
rms(total) = 0.85984E-02 rms(broyden)= 0.85950E-02
rms(prec ) = 0.89285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
7.0952 2.9952 2.9952 3.3689 2.2036 2.2036 1.2929 1.2929 1.1921 1.1921
1.0056 1.0056 0.9234 0.9234 0.7592 0.7592 0.5862 0.5862 0.8468 0.7637
0.7637 0.6943 0.6943 0.4149 0.4149 0.5710 0.5889 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.18193754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12090254
PAW double counting = 18911.28270797 -18766.81251847
entropy T*S EENTRO = 0.04396210
eigenvalues EBANDS = -2133.86605872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51182302 eV
energy without entropy = -383.55578511 energy(sigma->0) = -383.52647705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3736104E-05 (-0.1424573E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1471347 magnetization
Broyden mixing:
rms(total) = 0.10294E-01 rms(broyden)= 0.10293E-01
rms(prec ) = 0.10607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
7.1455 3.1155 3.1155 3.3592 2.2105 2.2105 1.3501 1.3501 1.0993 1.0993
1.0057 1.0057 0.8786 0.8786 0.8155 0.8155 0.9038 0.7840 0.7840 0.7013
0.5828 0.5655 0.4149 0.4149 0.6187 0.6187 0.5648 0.5648 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.18488212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12113468
PAW double counting = 18911.52568487 -18767.05544147
entropy T*S EENTRO = 0.04435764
eigenvalues EBANDS = -2133.86379946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51182675 eV
energy without entropy = -383.55618439 energy(sigma->0) = -383.52661263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.6888585E-04 (-0.5800658E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1471093 magnetization
Broyden mixing:
rms(total) = 0.10465E-01 rms(broyden)= 0.10464E-01
rms(prec ) = 0.10826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
7.2140 3.5900 3.5900 3.4445 2.3160 2.3160 1.1768 1.1768 1.2733 1.2733
1.0238 1.0238 1.0486 1.0486 1.0275 0.7676 0.7676 0.9019 0.9019 0.5836
0.5836 0.7813 0.7813 0.4149 0.4149 0.6986 0.6986 0.5677 0.5677 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.18957652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12089518
PAW double counting = 18911.98833378 -18767.51792220
entropy T*S EENTRO = 0.04530654
eigenvalues EBANDS = -2133.86005152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51189564 eV
energy without entropy = -383.55720218 energy(sigma->0) = -383.52699782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.5369154E-03 (-0.1156316E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1469672 magnetization
Broyden mixing:
rms(total) = 0.14871E-01 rms(broyden)= 0.14843E-01
rms(prec ) = 0.15731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
7.2755 3.2429 3.5877 1.8548 2.4068 2.4068 1.5303 1.2092 1.2092 1.2166
1.2166 1.1137 1.1137 1.1104 0.9895 0.9895 0.9016 0.9016 0.7798 0.7798
0.7952 0.7952 0.5838 0.5838 0.7209 0.7209 0.4149 0.4149 0.5689 0.5767
0.3266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.16696892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12027561
PAW double counting = 18913.51143647 -18769.04049956
entropy T*S EENTRO = 0.04975441
eigenvalues EBANDS = -2133.88647584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51135872 eV
energy without entropy = -383.56111313 energy(sigma->0) = -383.52794353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1238990E-02 (-0.2567083E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1473302 magnetization
Broyden mixing:
rms(total) = 0.43280E-02 rms(broyden)= 0.42034E-02
rms(prec ) = 0.44306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
7.3276 3.8191 3.5905 1.6853 1.6853 2.3878 2.3878 1.2996 1.2996 1.2639
1.1184 1.1184 1.1318 1.1318 0.9462 0.9462 0.9259 0.9259 0.7847 0.7847
0.7890 0.7890 0.5847 0.5847 0.7270 0.7270 0.4149 0.4149 0.5664 0.5596
0.3309 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.22971247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11720833
PAW double counting = 18910.15611264 -18765.68603997
entropy T*S EENTRO = 0.04242553
eigenvalues EBANDS = -2133.81371089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51259771 eV
energy without entropy = -383.55502325 energy(sigma->0) = -383.52673956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4349749E-03 (-0.2285648E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1471161 magnetization
Broyden mixing:
rms(total) = 0.44312E-02 rms(broyden)= 0.44115E-02
rms(prec ) = 0.46465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
7.5164 3.8783 3.8307 1.7637 1.7637 2.4421 2.4421 1.4098 1.4098 1.3713
1.2441 1.2441 1.0954 1.0954 0.9424 0.9424 0.9205 0.9205 0.7732 0.7732
0.5858 0.5858 0.7789 0.7789 0.7210 0.7210 0.4149 0.4149 0.6454 0.5711
0.5304 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.24935107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11663045
PAW double counting = 18908.32036008 -18763.85065581
entropy T*S EENTRO = 0.04071547
eigenvalues EBANDS = -2133.79185092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51303269 eV
energy without entropy = -383.55374816 energy(sigma->0) = -383.52660451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9409119E-03 (-0.4821074E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1470238 magnetization
Broyden mixing:
rms(total) = 0.91497E-02 rms(broyden)= 0.91484E-02
rms(prec ) = 0.93755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
7.9419 3.9456 4.3446 2.5421 2.5421 1.8020 1.8020 1.1564 1.1564 1.4486
1.4486 1.3959 0.9906 0.9906 0.7825 0.7825 1.0135 1.0135 0.9186 0.9186
0.8012 0.8012 0.8293 0.8293 0.5822 0.5822 0.7238 0.4149 0.4149 0.5797
0.5797 0.5596 0.3171 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.31982384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11605209
PAW double counting = 18909.62662138 -18765.15701181
entropy T*S EENTRO = 0.04084408
eigenvalues EBANDS = -2133.72177461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51397360 eV
energy without entropy = -383.55481768 energy(sigma->0) = -383.52758829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4690535E-03 (-0.2745272E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1470274 magnetization
Broyden mixing:
rms(total) = 0.39595E-02 rms(broyden)= 0.39575E-02
rms(prec ) = 0.41026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
7.9754 4.0323 4.4276 2.4990 2.4990 1.7923 1.7923 1.5765 1.5765 1.0971
1.0971 1.1922 1.0927 1.0927 0.9558 0.9558 0.9220 0.9220 0.7852 0.7852
0.5827 0.5827 0.8311 0.8311 0.7910 0.7910 0.6856 0.6856 0.4149 0.4149
0.5717 0.5717 0.4679 0.3239 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.42216310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11650793
PAW double counting = 18911.00198949 -18766.53189658
entropy T*S EENTRO = 0.04148907
eigenvalues EBANDS = -2133.62148857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51444265 eV
energy without entropy = -383.55593173 energy(sigma->0) = -383.52827234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9865383E-04 (-0.5122233E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1470445 magnetization
Broyden mixing:
rms(total) = 0.28400E-02 rms(broyden)= 0.28392E-02
rms(prec ) = 0.29924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
8.0978 4.1908 4.6355 2.5978 2.5978 1.7543 1.7543 1.6440 1.6440 1.0968
1.0968 1.2395 1.0197 1.0197 1.1072 1.1072 1.0081 1.0081 0.7758 0.7758
0.5836 0.5836 0.8061 0.8061 0.8151 0.8151 0.7356 0.7356 0.6721 0.4149
0.4149 0.5684 0.5417 0.5417 0.3207 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.42473251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11604288
PAW double counting = 18910.49402925 -18766.02406353
entropy T*S EENTRO = 0.04107490
eigenvalues EBANDS = -2133.61801141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51454131 eV
energy without entropy = -383.55561620 energy(sigma->0) = -383.52823294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3253065E-03 (-0.2642680E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1471401 magnetization
Broyden mixing:
rms(total) = 0.38058E-02 rms(broyden)= 0.38038E-02
rms(prec ) = 0.39952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
8.1629 4.9031 4.2678 2.6264 2.6264 1.7299 1.7299 1.7469 1.7469 1.1510
1.1510 1.2672 1.0216 1.0216 1.1579 1.1579 1.0569 1.0569 0.9814 0.7789
0.7789 0.8032 0.8032 0.8110 0.8110 0.5838 0.5838 0.7521 0.6372 0.6372
0.6508 0.5681 0.4149 0.4149 0.5160 0.3209 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.44213309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11517602
PAW double counting = 18908.86846542 -18764.39857004
entropy T*S EENTRO = 0.03990474
eigenvalues EBANDS = -2133.59882878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51486661 eV
energy without entropy = -383.55477136 energy(sigma->0) = -383.52816819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2863281E-03 (-0.3151033E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1470655 magnetization
Broyden mixing:
rms(total) = 0.54756E-02 rms(broyden)= 0.54748E-02
rms(prec ) = 0.57785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
8.2118 5.0070 4.3130 2.7427 2.7427 1.7161 1.7161 2.1233 1.1823 1.1823
1.4330 1.4330 1.0273 1.0273 1.0643 1.0643 1.1040 1.1040 1.0361 0.7805
0.7805 0.8362 0.8362 0.8267 0.8267 0.5836 0.5836 0.6973 0.6973 0.6149
0.6149 0.4149 0.4149 0.5684 0.5588 0.4235 0.3220 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.48106543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11550530
PAW double counting = 18908.27496240 -18763.80532112
entropy T*S EENTRO = 0.03924727
eigenvalues EBANDS = -2133.55960047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51515294 eV
energy without entropy = -383.55440021 energy(sigma->0) = -383.52823537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.1676934E-03 (-0.1389046E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1470175 magnetization
Broyden mixing:
rms(total) = 0.68693E-02 rms(broyden)= 0.68690E-02
rms(prec ) = 0.72479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
8.2139 5.0014 4.3165 2.7343 2.7343 1.7150 1.7150 2.1136 1.1856 1.1856
1.4381 1.4381 1.0292 1.0292 1.0637 1.0637 1.1014 1.1014 1.0522 0.7805
0.7805 0.8348 0.8348 0.8267 0.8267 0.5835 0.5835 0.6996 0.6996 0.6071
0.6071 0.5684 0.5541 0.4149 0.4149 0.1151 0.3910 0.3226 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.51322383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11607682
PAW double counting = 18908.10268977 -18763.63313815
entropy T*S EENTRO = 0.03887858
eigenvalues EBANDS = -2133.52772293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51532064 eV
energy without entropy = -383.55419922 energy(sigma->0) = -383.52828016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1151893E-04 (-0.3055230E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1470443 magnetization
Broyden mixing:
rms(total) = 0.74393E-02 rms(broyden)= 0.74393E-02
rms(prec ) = 0.78056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
8.2112 5.0379 4.3358 2.7095 2.7095 1.7101 1.7101 2.0865 1.6999 1.2052
1.2052 1.3691 1.2693 1.0304 1.0304 1.0538 1.0538 1.0176 1.0176 0.7798
0.7798 0.8218 0.8218 0.8309 0.8309 0.5831 0.5831 0.6932 0.6932 0.5533
0.5533 0.5680 0.5464 0.4149 0.4149 0.4009 0.4009 0.2138 0.3193 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.51459443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11609276
PAW double counting = 18908.11243033 -18763.64289000
entropy T*S EENTRO = 0.03885848
eigenvalues EBANDS = -2133.52634840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51533215 eV
energy without entropy = -383.55419063 energy(sigma->0) = -383.52828498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4902389E-04 (-0.5183642E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1470385 magnetization
Broyden mixing:
rms(total) = 0.74907E-02 rms(broyden)= 0.74907E-02
rms(prec ) = 0.78836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
8.2414 5.0623 4.3656 2.6564 2.6564 2.4861 1.7002 1.7002 1.7079 1.2718
1.2718 1.3645 1.3645 1.0456 1.0456 1.0588 1.0588 0.7771 0.7771 0.9529
0.9529 0.7763 0.7763 0.8294 0.8294 0.8356 0.8356 0.5839 0.5839 0.7084
0.5974 0.5974 0.6555 0.5678 0.5947 0.4149 0.4149 0.4381 0.1704 0.3218
0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.52551844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11629828
PAW double counting = 18908.20673293 -18763.73726241
entropy T*S EENTRO = 0.03874782
eigenvalues EBANDS = -2133.51549846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51538118 eV
energy without entropy = -383.55412900 energy(sigma->0) = -383.52829712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8493053E-04 (-0.1177373E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1470032 magnetization
Broyden mixing:
rms(total) = 0.69432E-02 rms(broyden)= 0.69431E-02
rms(prec ) = 0.73993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
8.2956 5.1666 4.4180 2.8504 2.8504 2.4444 1.6885 1.6885 1.3596 1.3596
1.2367 1.2367 1.4733 1.4060 1.4060 1.0188 1.0188 1.0522 1.0522 0.7815
0.7815 0.5837 0.5837 0.8167 0.8167 0.9280 0.9280 0.8215 0.8215 0.6014
0.6014 0.6911 0.6911 0.4149 0.4149 0.5674 0.5274 0.5289 0.5289 0.1733
0.3216 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.55952005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11719519
PAW double counting = 18908.98567112 -18764.51628049
entropy T*S EENTRO = 0.03860500
eigenvalues EBANDS = -2133.48225599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51546611 eV
energy without entropy = -383.55407111 energy(sigma->0) = -383.52833444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2583097E-03 (-0.1512585E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1470046 magnetization
Broyden mixing:
rms(total) = 0.82674E-02 rms(broyden)= 0.82672E-02
rms(prec ) = 0.88809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
8.3014 5.1880 4.4105 2.8148 2.8148 2.4384 1.6900 1.6900 1.2941 1.2941
1.4923 1.4069 1.4069 1.2046 1.2046 1.0406 1.0406 1.0594 1.0594 0.1211
0.9289 0.9289 0.7811 0.7811 0.8239 0.8239 0.8218 0.8218 0.5836 0.5836
0.7142 0.6039 0.6039 0.6561 0.4149 0.4149 0.5674 0.5525 0.5525 0.5118
0.1732 0.3216 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.59345440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11765338
PAW double counting = 18909.25784136 -18764.78857083
entropy T*S EENTRO = 0.03820310
eigenvalues EBANDS = -2133.44851615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51572442 eV
energy without entropy = -383.55392752 energy(sigma->0) = -383.52845878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2244543E-04 (-0.5475324E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1469695 magnetization
Broyden mixing:
rms(total) = 0.88204E-02 rms(broyden)= 0.88203E-02
rms(prec ) = 0.94258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
8.2943 5.1693 4.4049 2.8550 2.8550 2.3987 1.6911 1.6911 1.2857 1.2857
1.4644 1.4517 1.4517 1.1854 1.1854 0.9881 0.9881 1.0549 1.0549 0.9351
0.9351 0.7810 0.7810 0.8249 0.8249 0.8219 0.8219 0.5836 0.5836 0.1720
0.1720 0.6077 0.6077 0.6975 0.6713 0.4149 0.4149 0.5673 0.5687 0.5687
0.5001 0.1729 0.3216 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.58951263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11757604
PAW double counting = 18909.22818004 -18764.75889497
entropy T*S EENTRO = 0.03823890
eigenvalues EBANDS = -2133.45240845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51570197 eV
energy without entropy = -383.55394087 energy(sigma->0) = -383.52844827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.5710539E-04 (-0.1020039E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1469553 magnetization
Broyden mixing:
rms(total) = 0.82884E-02 rms(broyden)= 0.82883E-02
rms(prec ) = 0.88694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
8.4743 5.1657 3.3026 3.3026 3.2119 1.0944 1.0944 2.1148 2.1148 1.4317
1.4317 0.3504 1.3437 1.3437 1.0321 1.0321 0.8762 0.8762 0.6109 0.6109
0.9871 0.9871 1.0227 1.0227 0.7487 0.7487 0.1659 0.2389 0.4643 0.4643
0.3524 0.4125 0.4125 0.5201 0.5201 0.7522 0.7522 0.6517 0.6517 0.5990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.58995793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11771569
PAW double counting = 18909.26943291 -18764.80011112
entropy T*S EENTRO = 0.03832523
eigenvalues EBANDS = -2133.45216876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51564487 eV
energy without entropy = -383.55397010 energy(sigma->0) = -383.52841994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2673241E-03 (-0.2214240E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1469372 magnetization
Broyden mixing:
rms(total) = 0.64776E-02 rms(broyden)= 0.64774E-02
rms(prec ) = 0.68976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
8.5211 5.2267 3.7356 3.7356 3.3182 1.9472 1.9472 1.1297 1.1297 1.7411
1.7411 1.1563 1.1563 0.3992 0.9635 0.9635 1.0187 1.0187 0.9949 0.9949
0.7950 0.7950 1.0088 1.0088 0.7273 0.7273 0.1650 0.4392 0.4392 0.6367
0.6367 0.2375 0.3521 0.4141 0.4141 0.6948 0.6948 0.6909 0.5585 0.5946
0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.56680806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11753268
PAW double counting = 18909.27372619 -18764.80422365
entropy T*S EENTRO = 0.03887685
eigenvalues EBANDS = -2133.47560066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51537754 eV
energy without entropy = -383.55425439 energy(sigma->0) = -383.52833649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2051788E-04 (-0.1163689E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1469909 magnetization
Broyden mixing:
rms(total) = 0.57566E-02 rms(broyden)= 0.57564E-02
rms(prec ) = 0.61066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
8.5641 5.5451 4.1155 4.1155 3.2629 2.1128 2.1128 1.1526 1.1526 1.7706
1.7706 1.1653 1.1653 0.4103 1.2236 0.9850 0.9850 1.0154 1.0154 1.0015
1.0015 0.8218 0.8218 0.6942 0.6942 0.1658 0.4639 0.4639 0.6733 0.6733
0.2389 0.7281 0.7281 0.7523 0.7523 0.3516 0.4142 0.4142 0.5922 0.5922
0.4578 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.55326597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11702988
PAW double counting = 18908.68787413 -18764.21830119
entropy T*S EENTRO = 0.03904354
eigenvalues EBANDS = -2133.48885651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51535703 eV
energy without entropy = -383.55440056 energy(sigma->0) = -383.52837154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) : 0.3424121E-04 (-0.1811525E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1469936 magnetization
Broyden mixing:
rms(total) = 0.58911E-02 rms(broyden)= 0.58910E-02
rms(prec ) = 0.61898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
8.6371 5.7507 4.2357 4.2357 3.3446 2.0913 2.0913 1.4428 1.4428 1.0050
1.0050 1.9026 1.5697 0.3790 1.1934 0.8837 0.8837 1.0266 1.0266 0.9419
0.9419 1.0080 1.0080 0.6889 0.6889 0.1649 0.7450 0.7450 0.9102 0.2393
0.4548 0.4548 0.6202 0.6202 0.3515 0.4280 0.4280 0.6859 0.6859 0.6458
0.6169 0.4488 0.4978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.53611766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11639976
PAW double counting = 18908.11647474 -18763.64681367
entropy T*S EENTRO = 0.03928314
eigenvalues EBANDS = -2133.50566820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51532278 eV
energy without entropy = -383.55460592 energy(sigma->0) = -383.52841716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2803626E-04 (-0.2399162E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1470038 magnetization
Broyden mixing:
rms(total) = 0.62619E-02 rms(broyden)= 0.62618E-02
rms(prec ) = 0.65062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
8.6665 5.7741 4.2814 4.2814 3.4136 2.1204 2.1204 1.5249 1.5249 1.0026
1.0026 1.7171 1.7171 0.3368 1.2887 0.8868 0.8868 1.0125 1.0125 1.0207
1.0207 0.9319 0.9319 0.6875 0.6875 0.7692 0.7692 0.8959 0.6591 0.6591
0.1680 0.4551 0.4551 0.2419 0.3461 0.3621 0.3621 0.6913 0.6913 0.6377
0.5924 0.5924 0.4920 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.52092709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11594572
PAW double counting = 18907.42877920 -18762.95903635
entropy T*S EENTRO = 0.03950569
eigenvalues EBANDS = -2133.52068103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51529475 eV
energy without entropy = -383.55480044 energy(sigma->0) = -383.52846331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2185555E-04 (-0.9211865E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1470017 magnetization
Broyden mixing:
rms(total) = 0.64575E-02 rms(broyden)= 0.64575E-02
rms(prec ) = 0.67026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
7.6105 7.5576 5.0640 2.0939 2.0939 2.7303 1.9547 1.9547 1.8058 1.8058
1.7027 0.5787 1.4326 0.1387 1.1596 0.8676 0.8676 0.8930 0.8930 0.5669
0.5669 0.9201 0.9201 0.7357 0.7357 0.8010 0.8010 0.7655 0.1676 0.4465
0.4465 0.6462 0.4984 0.4984 0.2737 0.2737 0.3671 0.3671 0.5585 0.5197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.52378509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11594676
PAW double counting = 18907.19076367 -18762.72100414
entropy T*S EENTRO = 0.03945191
eigenvalues EBANDS = -2133.51780882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51531660 eV
energy without entropy = -383.55476852 energy(sigma->0) = -383.52846724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3121553E-04 (-0.1158748E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1470003 magnetization
Broyden mixing:
rms(total) = 0.73262E-02 rms(broyden)= 0.73262E-02
rms(prec ) = 0.75832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
7.4434 7.5679 5.0812 2.0975 2.0975 2.7251 1.9692 1.9692 1.8297 1.8297
0.6771 0.6771 1.6441 1.6441 0.9273 0.9273 0.8402 0.8402 0.5780 0.5780
0.9907 0.9907 0.0220 0.7989 0.7989 0.6871 0.6871 0.8846 0.1682 0.5258
0.5258 0.7200 0.7200 0.2772 0.2772 0.3584 0.3584 0.4889 0.4889 0.5586
0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.52034374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11572281
PAW double counting = 18906.83232274 -18762.36258186
entropy T*S EENTRO = 0.03933936
eigenvalues EBANDS = -2133.52092623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51534782 eV
energy without entropy = -383.55468718 energy(sigma->0) = -383.52846094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7132221E-06 (-0.3354457E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1470003 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13791.65941351
-Hartree energ DENC = -20148.52016420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11572145
PAW double counting = 18906.82709286 -18762.35735319
entropy T*S EENTRO = 0.03933868
eigenvalues EBANDS = -2133.52110325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51534853 eV
energy without entropy = -383.55468721 energy(sigma->0) = -383.52846143
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5716 2 -57.4007 3 -57.9558 4 -57.6656 5 -57.5940
6 -58.0346 7 -93.0516 8 -93.5033 9 -93.0178 10 -92.7478
11 -92.7453 12 -93.2089 13 -93.5817 14 -93.1714 15 -92.8185
16 -92.9123 17 -79.3573 18 -79.6883 19 -80.4212 20 -80.2451
21 -79.5141 22 -79.8370 23 -80.5062 24 -80.2702 25 -71.9229
26 -72.1861 27 -72.2052 28 -71.9699 29 -72.4657 30 -72.2398
31 -41.6825 32 -41.5921 33 -43.3960 34 -41.1998 35 -41.1591
36 -41.2583 37 -41.7590 38 -41.7936 39 -41.7272 40 -44.7339
41 -44.6589 42 -39.7363 43 -39.7171 44 -39.6734 45 -39.7342
46 -39.6889 47 -39.7750 48 -42.8947 49 -42.8853 50 -42.8530
51 -42.9725 52 -41.7898 53 -41.6910 54 -43.5662 55 -41.3945
56 -41.3261 57 -41.4672 58 -41.8133 59 -41.8534 60 -41.7996
61 -44.8357 62 -44.7193 63 -39.9255 64 -39.8800 65 -39.8455
66 -39.8295 67 -39.8164 68 -39.8937 69 -43.1249 70 -43.1531
71 -43.0026 72 -42.9808
E-fermi : -5.1448 XC(G=0): -1.0446 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0633 2.00000
2 -24.9943 2.00000
3 -24.4921 2.00000
4 -24.4424 2.00000
5 -24.1720 2.00000
6 -24.0390 2.00000
7 -23.6630 2.00000
8 -23.5099 2.00000
9 -20.6403 2.00000
10 -20.4663 2.00000
11 -20.3857 2.00000
12 -20.2810 2.00000
13 -19.5993 2.00000
14 -19.4871 2.00000
15 -17.3036 2.00000
16 -17.2175 2.00000
17 -16.8099 2.00000
18 -16.6862 2.00000
19 -16.4137 2.00000
20 -16.2595 2.00000
21 -13.7276 2.00000
22 -13.5756 2.00000
23 -13.3860 2.00000
24 -13.2132 2.00000
25 -12.8272 2.00000
26 -12.7659 2.00000
27 -12.5504 2.00000
28 -12.5012 2.00000
29 -12.2909 2.00000
30 -12.1219 2.00000
31 -11.7427 2.00000
32 -11.6067 2.00000
33 -11.5437 2.00000
34 -11.3902 2.00000
35 -11.3128 2.00000
36 -11.2625 2.00000
37 -10.6032 2.00000
38 -10.4902 2.00000
39 -10.2605 2.00000
40 -10.1643 2.00000
41 -10.0112 2.00000
42 -9.9166 2.00000
43 -9.8501 2.00000
44 -9.7761 2.00000
45 -9.6766 2.00000
46 -9.6390 2.00000
47 -9.5406 2.00000
48 -9.4862 2.00000
49 -9.4447 2.00000
50 -9.3614 2.00000
51 -9.2954 2.00000
52 -9.2066 2.00000
53 -9.1394 2.00000
54 -9.1101 2.00000
55 -9.0613 2.00000
56 -8.9243 2.00000
57 -8.8085 2.00000
58 -8.7092 2.00000
59 -8.6742 2.00000
60 -8.6133 2.00000
61 -8.4700 2.00000
62 -8.4359 2.00000
63 -8.2627 2.00000
64 -8.1680 2.00000
65 -8.1130 2.00000
66 -8.0599 2.00000
67 -7.9554 2.00000
68 -7.9052 2.00000
69 -7.8511 2.00000
70 -7.7893 2.00000
71 -7.5727 2.00000
72 -7.4435 2.00000
73 -7.4406 2.00000
74 -7.3349 2.00000
75 -7.2250 2.00000
76 -7.1078 2.00000
77 -7.0422 2.00000
78 -7.0157 2.00000
79 -6.8937 2.00000
80 -6.8266 2.00000
81 -6.7887 2.00000
82 -6.7222 2.00000
83 -6.7160 2.00000
84 -6.5516 2.00000
85 -6.1327 2.00000
86 -6.0750 2.00000
87 -5.9324 2.00000
88 -5.8638 2.00000
89 -5.5928 2.00682
90 -5.3580 2.06138
91 -5.3182 2.01052
92 -5.2852 1.92128
93 -0.8398 -0.00000
94 -0.7616 -0.00000
95 -0.4108 -0.00000
96 -0.3377 -0.00000
97 -0.2049 -0.00000
98 -0.1177 -0.00000
99 -0.0647 -0.00000
100 -0.0347 -0.00000
101 0.1528 -0.00000
102 0.2272 0.00000
103 0.2766 0.00000
104 0.3451 0.00000
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113 0.6657 0.00000
114 0.7008 0.00000
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120 0.8384 0.00000
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125 1.0451 0.00000
126 1.0667 0.00000
127 1.0860 0.00000
128 1.1076 0.00000
129 1.1309 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
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-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.102 0.200 -0.042 0.015 0.031 -0.007
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0.102 -0.077 1.589 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.159 -0.000 1.586 0.002 -0.003 0.131 -0.002
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-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5058.24041 3574.55487 5158.85134 595.54901 -449.04726 1359.87738
Hartree 7060.35651 5701.33053 7386.65151 497.32512 -375.85618 1318.61936
E(xc) -723.78730 -723.98750 -723.82578 0.27941 -0.29728 -0.10842
Local -14111.30433-11264.48090-14512.08448 -1085.22882 802.97776 -2680.76831
n-local -65.43220 -63.04996 -64.47881 -0.00435 -0.35262 -1.50715
augment 11.02057 10.18534 10.05340 -0.31833 1.48763 -0.01273
Kinetic 2746.58946 2741.46682 2720.73756 -7.52682 21.11968 4.11215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5541461 -11.2180474 -11.3325100 0.0752173 0.0317319 0.2122805
in kB -2.0568657 -1.9970335 -2.0174101 0.0133902 0.0056489 0.0377901
external PRESSURE = -2.0237697 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.410E+02 -.603E+02 -.329E+02 0.568E-13 -.270E-12 -.234E-12 -.409E+02 0.602E+02 0.331E+02 -.189E-01 0.256E-01 -.201E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07869 10.58502 4.57855 0.041520 -0.009069 0.050211
7.63069 7.97251 3.85510 -0.016686 0.038026 -0.005074
3.72550 9.16071 3.10458 -0.006591 0.013840 -0.000822
19.73134 12.74317 7.60617 0.000374 -0.062886 -0.016829
16.83084 11.57663 7.62930 -0.011817 -0.006161 0.021232
18.23049 15.47947 7.59795 -0.022564 0.038392 -0.000042
7.69402 9.83739 3.95287 -0.000228 -0.035028 0.003393
4.67634 10.75187 3.36903 0.031174 -0.047349 -0.022086
10.44062 10.82780 5.09741 0.009881 -0.056469 0.001114
13.11879 9.53632 5.11405 -0.070330 0.026693 0.005641
10.87097 8.48533 6.96426 0.003929 0.024140 -0.010719
18.54700 11.45886 6.89444 0.031383 0.033068 -0.023278
19.65983 14.47085 6.92761 0.079956 0.118610 0.020530
19.45849 8.40748 6.84087 0.028590 0.030539 -0.055948
17.50652 6.38389 5.77769 0.032462 -0.104537 -0.062408
17.35461 7.28686 8.70199 -0.119785 -0.053033 -0.203618
8.06554 10.48725 2.47881 -0.009648 0.016036 -0.022352
8.90078 10.23916 5.00996 -0.026742 0.016772 -0.000726
5.40561 11.26343 1.95004 -0.035725 0.046101 -0.035153
3.62199 11.97143 3.78803 -0.163929 0.018621 0.056454
18.48114 11.61988 5.24832 -0.034134 -0.035539 0.038011
19.15093 9.96869 7.26111 -0.007909 -0.052691 0.017704
19.56126 14.24664 5.27110 -0.052925 -0.035786 0.002437
21.08292 15.31424 7.16226 -0.054394 -0.057952 -0.007897
11.48557 9.57532 5.72756 0.000767 -0.040801 0.022616
9.98849 9.23515 8.24498 0.092649 0.011476 0.037725
13.78232 11.12704 5.21084 0.100243 0.006822 -0.253290
18.09584 7.36567 7.10534 0.008366 0.055085 0.173225
18.40569 7.66680 10.01077 0.070266 0.114087 0.022415
18.55146 5.12815 5.21377 -0.075448 -0.060285 0.104643
5.72703 10.01663 5.45796 0.017731 0.015234 -0.014323
6.31587 11.60322 4.93795 -0.006022 -0.020960 -0.011533
7.30583 10.90839 2.02301 0.020137 -0.035097 0.025372
7.47453 7.51156 4.84145 -0.006990 0.003061 0.011834
8.58148 7.59126 3.45442 0.013992 -0.015230 -0.013032
6.82663 7.63616 3.18321 -0.002599 -0.016709 -0.003420
2.93147 9.28992 2.35333 -0.008630 -0.001004 -0.005091
3.25630 8.81101 4.03720 -0.007942 -0.007538 0.010512
4.39174 8.36000 2.75083 0.007487 -0.006642 -0.001058
4.84978 11.73567 1.30868 0.026216 -0.022906 0.027664
2.76479 11.71868 4.16948 0.112971 0.035865 -0.053298
10.93502 11.23259 3.75413 0.016467 0.011426 -0.033617
10.39913 12.00142 6.01261 -0.014863 0.042327 0.032424
13.83032 8.48055 5.89501 0.026245 -0.031519 0.029168
13.17470 9.19134 3.66295 0.013390 0.004230 -0.025856
9.92910 7.50311 6.35447 0.002870 -0.002938 0.000988
12.05642 7.79775 7.55105 -0.019699 0.012568 0.001079
9.04100 9.56176 8.07419 -0.044132 0.009439 -0.010552
10.46444 9.85235 8.90206 -0.033725 -0.038570 -0.043464
14.46470 11.42929 4.51441 -0.084165 -0.048305 0.082243
13.95931 11.57554 6.10248 0.018626 0.053054 0.156451
19.61313 12.77130 8.70220 0.002841 0.018940 0.024970
20.75437 12.37212 7.41290 -0.016236 -0.010288 0.005341
18.84757 12.46501 4.91543 0.023290 0.028864 -0.002222
16.82510 11.38469 8.71340 0.028158 0.001396 -0.013526
16.16904 10.83512 7.15574 0.012564 -0.007960 -0.011697
16.39254 12.57255 7.46117 0.008098 0.010640 -0.010525
18.20606 16.49089 7.16084 0.001707 -0.035487 0.002998
18.29736 15.58982 8.69299 0.010052 -0.007601 -0.029202
17.26498 14.99868 7.37841 0.009636 0.001978 -0.009278
19.78312 14.99958 4.70177 0.014814 0.023946 -0.013212
21.09424 16.00306 7.84348 -0.008321 0.007966 0.017523
19.80355 8.30614 5.38816 0.003374 0.009250 0.030177
20.63491 7.99410 7.66286 -0.032756 0.013211 -0.002524
16.25106 5.74741 6.27028 -0.000047 0.015482 0.016726
17.26202 7.23803 4.58255 -0.000595 0.029067 0.005966
16.22949 8.26398 8.79832 0.011816 -0.005480 0.025111
16.84924 5.89273 8.87340 0.021589 0.017413 0.026377
18.60202 8.64356 10.22280 -0.014400 -0.072223 0.009889
19.22012 7.09081 10.20642 0.017748 -0.012230 0.016983
19.28382 5.34399 4.54475 0.065603 0.024173 -0.063758
18.83273 4.36133 5.82364 -0.029007 0.058439 -0.045718
-----------------------------------------------------------------------------------
total drift: 0.007391 -0.043019 -0.004192
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5153485323 eV
energy without entropy= -383.5546872137 energy(sigma->0) = -383.52846143
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.503 0.017 2.193
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.959
8 0.673 0.960 0.319 1.952
9 0.677 0.962 0.266 1.906
10 0.678 0.984 0.239 1.902
11 0.679 0.980 0.234 1.893
12 0.665 0.958 0.334 1.957
13 0.672 0.959 0.317 1.948
14 0.673 0.964 0.274 1.911
15 0.678 0.981 0.236 1.896
16 0.680 0.979 0.235 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.943 0.010 4.199
21 1.243 2.949 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.198
25 0.974 2.193 0.006 3.173
26 0.964 2.232 0.014 3.210
27 0.963 2.236 0.014 3.213
28 0.974 2.196 0.006 3.176
29 0.964 2.239 0.014 3.217
30 0.963 2.233 0.014 3.210
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 754.300
User time (sec): 661.265
System time (sec): 93.036
Elapsed time (sec): 756.301
Maximum memory used (kb): 1342696.
Average memory used (kb): N/A
Minor page faults: 511672
Major page faults: 0
Voluntary context switches: 15280