iterations/neb0_image01_iter64_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 11:24:38
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 1.10 8 1.86 7 1.88
2 0.254 0.398 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 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.491 0.263- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.156 0.538 0.224- 20 1.67 19 1.67 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 1.50 27 1.73 25 1.74
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 1.68 4 1.86 6 1.87
14 0.649 0.421 0.457- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.583 0.320 0.385- 65 1.49 66 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 0.523 0.164- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.598 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.639 0.499 0.485- 14 1.65 12 1.65
23 0.653 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.767 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.461 0.549- 48 1.02 49 1.02 11 1.73
27 0.460 0.556 0.348- 51 1.01 50 1.02 10 1.73
28 0.603 0.369 0.474- 14 1.74 15 1.75 16 1.76
29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.328- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.381 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.184- 3 1.10
40 0.161 0.587 0.087- 19 0.97
41 0.092 0.585 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.477 0.538- 26 1.02
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.466 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 0.541 0.478- 5 1.10
57 0.546 0.628 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.523- 24 0.97
63 0.660 0.416 0.360- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.412 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.01
72 0.627 0.218 0.387- 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)
0.202860530 0.529171210 0.304919140
0.254206130 0.398290600 0.257076340
0.124058630 0.458117120 0.207051460
0.657746430 0.637551590 0.507169380
0.561004670 0.578764990 0.509037990
0.607597570 0.774306390 0.506008730
0.256490220 0.491421960 0.263168540
0.155943130 0.537525090 0.224454600
0.348125820 0.541329360 0.339723840
0.437357280 0.476698910 0.341109500
0.362470380 0.424214980 0.464204880
0.618337100 0.573132860 0.460220910
0.655462850 0.724136330 0.461658610
0.648744680 0.420666840 0.456527630
0.583433720 0.319590730 0.385227050
0.578498950 0.363962780 0.580182110
0.268779260 0.523333980 0.164466610
0.296864670 0.511710550 0.333238240
0.180009560 0.563188020 0.129740170
0.120900360 0.598489660 0.253278100
0.615927120 0.580938530 0.350459520
0.638600830 0.498675190 0.484757750
0.652549520 0.712272560 0.351216670
0.702569250 0.766648230 0.477486470
0.383016680 0.478869530 0.382132080
0.332844930 0.461459290 0.549457610
0.459855270 0.556041220 0.347703400
0.603205530 0.368551020 0.473882600
0.613329960 0.383330900 0.667469180
0.618130320 0.256651150 0.347309560
0.191053260 0.501172650 0.363739110
0.210711300 0.580137060 0.328490210
0.243538330 0.545056160 0.134718750
0.248911830 0.375285750 0.322861070
0.285863860 0.379007210 0.230382270
0.227410960 0.381441130 0.212269690
0.097643580 0.464821180 0.156886470
0.108302460 0.440802620 0.269239810
0.146091330 0.417835240 0.183501220
0.161449750 0.586991130 0.087197140
0.092229210 0.585435870 0.278198710
0.364810540 0.561828320 0.250407030
0.346391270 0.600016620 0.400923920
0.461032570 0.423570320 0.392969240
0.439167900 0.459655480 0.244330430
0.331147860 0.375148110 0.423202050
0.401903480 0.389864690 0.503317890
0.301245280 0.477488020 0.537758540
0.348450820 0.492697890 0.593164510
0.482453170 0.571275090 0.300963310
0.465691800 0.578594330 0.407017050
0.654022580 0.639159910 0.580334910
0.691830570 0.619089680 0.493905000
0.628375620 0.622974460 0.328040770
0.560733270 0.569443040 0.581338470
0.539109030 0.541423760 0.477563040
0.546313530 0.628439610 0.497307900
0.606711830 0.824884880 0.477156590
0.610120700 0.779662910 0.578927500
0.575383230 0.750262400 0.491860720
0.659870450 0.749951630 0.313232290
0.702953650 0.800554650 0.523430130
0.660262990 0.415603130 0.359798820
0.687798960 0.399709360 0.511318570
0.541587000 0.288062070 0.418216310
0.575380050 0.362431390 0.305535370
0.540648500 0.412260260 0.586813000
0.562065460 0.294023360 0.591420270
0.619860820 0.432286780 0.681236400
0.640592120 0.354777680 0.680710200
0.642362100 0.267239560 0.302329010
0.627273570 0.217896220 0.387455880
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)
0.20286053 0.52917121 0.30491914
0.25420613 0.39829060 0.25707634
0.12405863 0.45811712 0.20705146
0.65774643 0.63755159 0.50716938
0.56100467 0.57876499 0.50903799
0.60759757 0.77430639 0.50600873
0.25649022 0.49142196 0.26316854
0.15594313 0.53752509 0.22445460
0.34812582 0.54132936 0.33972384
0.43735728 0.47669891 0.34110950
0.36247038 0.42421498 0.46420488
0.61833710 0.57313286 0.46022091
0.65546285 0.72413633 0.46165861
0.64874468 0.42066684 0.45652763
0.58343372 0.31959073 0.38522705
0.57849895 0.36396278 0.58018211
0.26877926 0.52333398 0.16446661
0.29686467 0.51171055 0.33323824
0.18000956 0.56318802 0.12974017
0.12090036 0.59848966 0.25327810
0.61592712 0.58093853 0.35045952
0.63860083 0.49867519 0.48475775
0.65254952 0.71227256 0.35121667
0.70256925 0.76664823 0.47748647
0.38301668 0.47886953 0.38213208
0.33284493 0.46145929 0.54945761
0.45985527 0.55604122 0.34770340
0.60320553 0.36855102 0.47388260
0.61332996 0.38333090 0.66746918
0.61813032 0.25665115 0.34730956
0.19105326 0.50117265 0.36373911
0.21071130 0.58013706 0.32849021
0.24353833 0.54505616 0.13471875
0.24891183 0.37528575 0.32286107
0.28586386 0.37900721 0.23038227
0.22741096 0.38144113 0.21226969
0.09764358 0.46482118 0.15688647
0.10830246 0.44080262 0.26923981
0.14609133 0.41783524 0.18350122
0.16144975 0.58699113 0.08719714
0.09222921 0.58543587 0.27819871
0.36481054 0.56182832 0.25040703
0.34639127 0.60001662 0.40092392
0.46103257 0.42357032 0.39296924
0.43916790 0.45965548 0.24433043
0.33114786 0.37514811 0.42320205
0.40190348 0.38986469 0.50331789
0.30124528 0.47748802 0.53775854
0.34845082 0.49269789 0.59316451
0.48245317 0.57127509 0.30096331
0.46569180 0.57859433 0.40701705
0.65402258 0.63915991 0.58033491
0.69183057 0.61908968 0.49390500
0.62837562 0.62297446 0.32804077
0.56073327 0.56944304 0.58133847
0.53910903 0.54142376 0.47756304
0.54631353 0.62843961 0.49730790
0.60671183 0.82488488 0.47715659
0.61012070 0.77966291 0.57892750
0.57538323 0.75026240 0.49186072
0.65987045 0.74995163 0.31323229
0.70295365 0.80055465 0.52343013
0.66026299 0.41560313 0.35979882
0.68779896 0.39970936 0.51131857
0.54158700 0.28806207 0.41821631
0.57538005 0.36243139 0.30553537
0.54064850 0.41226026 0.58681300
0.56206546 0.29402336 0.59142027
0.61986082 0.43228678 0.68123640
0.64059212 0.35477768 0.68071020
0.64236210 0.26723956 0.30232901
0.62727357 0.21789622 0.38745588
position of ions in cartesian coordinates (Angst):
6.08581590 10.58342420 4.57378710
7.62618390 7.96581200 3.85614510
3.72175890 9.16234240 3.10577190
19.73239290 12.75103180 7.60754070
16.83014010 11.57529980 7.63556985
18.22792710 15.48612780 7.59013095
7.69470660 9.82843920 3.94752810
4.67829390 10.75050180 3.36681900
10.44377460 10.82658720 5.09585760
13.12071840 9.53397820 5.11664250
10.87411140 8.48429960 6.96307320
18.55011300 11.46265720 6.90331365
19.66388550 14.48272660 6.92487915
19.46234040 8.41333680 6.84791445
17.50301160 6.39181460 5.77840575
17.35496850 7.27925560 8.70273165
8.06337780 10.46667960 2.46699915
8.90594010 10.23421100 4.99857360
5.40028680 11.26376040 1.94610255
3.62701080 11.96979320 3.79917150
18.47781360 11.61877060 5.25689280
19.15802490 9.97350380 7.27136625
19.57648560 14.24545120 5.26825005
21.07707750 15.33296460 7.16229705
11.49050040 9.57739060 5.73198120
9.98534790 9.22918580 8.24186415
13.79565810 11.12082440 5.21555100
18.09616590 7.37102040 7.10823900
18.39989880 7.66661800 10.01203770
18.54390960 5.13302300 5.20964340
5.73159780 10.02345300 5.45608665
6.32133900 11.60274120 4.92735315
7.30614990 10.90112320 2.02078125
7.46735490 7.50571500 4.84291605
8.57591580 7.58014420 3.45573405
6.82232880 7.62882260 3.18404535
2.92930740 9.29642360 2.35329705
3.24907380 8.81605240 4.03859715
4.38273990 8.35670480 2.75251830
4.84349250 11.73982260 1.30795710
2.76687630 11.70871740 4.17298065
10.94431620 11.23656640 3.75610545
10.39173810 12.00033240 6.01385880
13.83097710 8.47140640 5.89453860
13.17503700 9.19310960 3.66495645
9.93443580 7.50296220 6.34803075
12.05710440 7.79729380 7.54976835
9.03735840 9.54976040 8.06637810
10.45352460 9.85395780 8.89746765
14.47359510 11.42550180 4.51444965
13.97075400 11.57188660 6.10525575
19.62067740 12.78319820 8.70502365
20.75491710 12.38179360 7.40857500
18.85126860 12.45948920 4.92061155
16.82199810 11.38886080 8.72007705
16.17327090 10.82847520 7.16344560
16.38940590 12.56879220 7.45961850
18.20135490 16.49769760 7.15734885
18.30362100 15.59325820 8.68391250
17.26149690 15.00524800 7.37791080
19.79611350 14.99903260 4.69848435
21.08860950 16.01109300 7.85145195
19.80788970 8.31206260 5.39698230
20.63396880 7.99418720 7.66977855
16.24761000 5.76124140 6.27324465
17.26140150 7.24862780 4.58303055
16.21945500 8.24520520 8.80219500
16.86196380 5.88046720 8.87130405
18.59582460 8.64573560 10.21854600
19.21776360 7.09555360 10.21065300
19.27086300 5.34479120 4.53493515
18.81820710 4.35792440 5.81183820
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2383
Maximum index for augmentation-charges 1422 (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) : 0.1447235E+04 (-0.4419002E+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 = 13784.62052557
-Hartree energ DENC = -19303.61355900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68977875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02071831
eigenvalues EBANDS = -1103.33210113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.23531468 eV
energy without entropy = 1447.21459637 energy(sigma->0) = 1447.22840858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223252E+04 (-0.1146183E+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 = 13784.62052557
-Hartree energ DENC = -19303.61355900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68977875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02822041
eigenvalues EBANDS = -2326.59160741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.98331050 eV
energy without entropy = 223.95509009 energy(sigma->0) = 223.97390369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871299E+03 (-0.5837579E+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 = 13784.62052557
-Hartree energ DENC = -19303.61355900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68977875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03018468
eigenvalues EBANDS = -2913.72347015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.14658797 eV
energy without entropy = -363.17677265 energy(sigma->0) = -363.15664953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7036346E+02 (-0.7009152E+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 = 13784.62052557
-Hartree energ DENC = -19303.61355900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68977875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03894252
eigenvalues EBANDS = -2984.09568328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51004326 eV
energy without entropy = -433.54898579 energy(sigma->0) = -433.52302411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573557E+01 (-0.1571068E+01)
number of electron 184.0000025 magnetization
augmentation part 8.2861407 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -19303.61355900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68977875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03911575
eigenvalues EBANDS = -2985.66941377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08360052 eV
energy without entropy = -435.12271628 energy(sigma->0) = -435.09663911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598504E+02 (-0.1482427E+02)
number of electron 184.0000017 magnetization
augmentation part 6.3912501 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -19732.45753969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.00968993
PAW double counting = 10119.35718733 -9973.86387061
entropy T*S EENTRO = 0.04591510
eigenvalues EBANDS = -2531.05216897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09855575 eV
energy without entropy = -389.14447085 energy(sigma->0) = -389.11386078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474441E+01 (-0.1329069E+01)
number of electron 184.0000015 magnetization
augmentation part 6.0989950 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -19875.00747578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22430206
PAW double counting = 15007.46623954 -14862.69111100
entropy T*S EENTRO = 0.02821264
eigenvalues EBANDS = -2392.50651310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62411448 eV
energy without entropy = -385.65232712 energy(sigma->0) = -385.63351869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1470640E+01 (-0.2233153E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1950711 magnetization
Broyden mixing:
rms(total) = 0.43182E+00 rms(broyden)= 0.43175E+00
rms(prec ) = 0.45123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2753 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -19948.22803413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21966431
PAW double counting = 17224.42186654 -17079.85663458
entropy T*S EENTRO = 0.03314376
eigenvalues EBANDS = -2321.60571200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15347495 eV
energy without entropy = -384.18661870 energy(sigma->0) = -384.16452287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5475301E+00 (-0.1554545E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1682604 magnetization
Broyden mixing:
rms(total) = 0.12582E+00 rms(broyden)= 0.12568E+00
rms(prec ) = 0.14416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
2.2968 1.0781 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20030.94984003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42157334
PAW double counting = 18906.91856538 -18762.66003679
entropy T*S EENTRO = 0.01703393
eigenvalues EBANDS = -2242.21547185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60594485 eV
energy without entropy = -383.62297878 energy(sigma->0) = -383.61162283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7805584E-01 (-0.1498782E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1581926 magnetization
Broyden mixing:
rms(total) = 0.94754E-01 rms(broyden)= 0.94713E-01
rms(prec ) = 0.11157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
2.2669 1.2085 0.9621 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20048.05547219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87488856
PAW double counting = 18972.99196057 -18828.70462471
entropy T*S EENTRO = 0.03672997
eigenvalues EBANDS = -2225.53360238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52788901 eV
energy without entropy = -383.56461899 energy(sigma->0) = -383.54013234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2337687E-01 (-0.1747344E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1582201 magnetization
Broyden mixing:
rms(total) = 0.85257E-01 rms(broyden)= 0.85066E-01
rms(prec ) = 0.99793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.2297 1.4729 1.0309 1.0309 0.7737 0.7737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20062.85422108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13248792
PAW double counting = 18970.73427402 -18826.39059028
entropy T*S EENTRO = 0.03987008
eigenvalues EBANDS = -2211.02856396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50451214 eV
energy without entropy = -383.54438222 energy(sigma->0) = -383.51780217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2130920E-01 (-0.1729432E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1535217 magnetization
Broyden mixing:
rms(total) = 0.70335E-01 rms(broyden)= 0.70110E-01
rms(prec ) = 0.84324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.2579 1.3919 0.9674 0.9674 0.8793 0.8793 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20072.89009891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33950734
PAW double counting = 18972.65629252 -18828.29061675
entropy T*S EENTRO = 0.04309174
eigenvalues EBANDS = -2201.20361005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48320294 eV
energy without entropy = -383.52629468 energy(sigma->0) = -383.49756686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5086756E-02 (-0.7859345E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1501727 magnetization
Broyden mixing:
rms(total) = 0.63939E-01 rms(broyden)= 0.63753E-01
rms(prec ) = 0.77824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
2.2656 2.2656 1.1042 1.1042 0.7944 0.7944 0.5045 0.3498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20076.07160031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40036889
PAW double counting = 18976.75226808 -18832.38184218
entropy T*S EENTRO = 0.04212459
eigenvalues EBANDS = -2198.08166642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47811619 eV
energy without entropy = -383.52024077 energy(sigma->0) = -383.49215772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1447876E-01 (-0.8539320E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1526186 magnetization
Broyden mixing:
rms(total) = 0.44633E-01 rms(broyden)= 0.44372E-01
rms(prec ) = 0.54638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
2.7108 2.7108 1.0872 1.0872 0.9234 0.8887 0.8887 0.3369 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20096.07069953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70713766
PAW double counting = 18951.00114083 -18806.57097190
entropy T*S EENTRO = 0.04261546
eigenvalues EBANDS = -2178.43509111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46363743 eV
energy without entropy = -383.50625289 energy(sigma->0) = -383.47784258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4541861E-02 (-0.1259383E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1506909 magnetization
Broyden mixing:
rms(total) = 0.27906E-01 rms(broyden)= 0.27901E-01
rms(prec ) = 0.34423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
3.2502 2.5192 1.0281 1.0281 1.0989 1.0987 1.0987 0.6066 0.3615 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20111.64641957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93559224
PAW double counting = 18930.43624862 -18785.97615361
entropy T*S EENTRO = 0.04249029
eigenvalues EBANDS = -2163.11308469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45909556 eV
energy without entropy = -383.50158585 energy(sigma->0) = -383.47325899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8712776E-02 (-0.7744600E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1476059 magnetization
Broyden mixing:
rms(total) = 0.14624E-01 rms(broyden)= 0.14539E-01
rms(prec ) = 0.19438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
3.7631 2.4668 1.5148 0.9776 0.9776 1.1897 1.0764 0.9340 0.7788 0.3536
0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20122.04794064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04814368
PAW double counting = 18914.11664735 -18769.65304636
entropy T*S EENTRO = 0.04344983
eigenvalues EBANDS = -2152.83729336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46780834 eV
energy without entropy = -383.51125817 energy(sigma->0) = -383.48229162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1339333E-01 (-0.6840087E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1462947 magnetization
Broyden mixing:
rms(total) = 0.28056E-01 rms(broyden)= 0.27996E-01
rms(prec ) = 0.31676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
3.9546 2.3235 2.3235 1.0958 1.0958 1.1410 1.1410 0.8483 0.8483 0.7675
0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20130.92324949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10807230
PAW double counting = 18899.60347519 -18755.13647275
entropy T*S EENTRO = 0.04503599
eigenvalues EBANDS = -2144.04029408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48120167 eV
energy without entropy = -383.52623766 energy(sigma->0) = -383.49621366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8376652E-02 (-0.5026036E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1470891 magnetization
Broyden mixing:
rms(total) = 0.10156E-01 rms(broyden)= 0.10075E-01
rms(prec ) = 0.11809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
4.5256 2.3897 2.3897 1.1070 1.1070 1.0791 1.0791 1.0545 0.8230 0.8230
0.6067 0.3537 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20135.02239041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12154760
PAW double counting = 18900.27166204 -18755.80411617
entropy T*S EENTRO = 0.04584593
eigenvalues EBANDS = -2139.96435847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48957832 eV
energy without entropy = -383.53542424 energy(sigma->0) = -383.50486029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3877867E-02 (-0.8211317E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1474404 magnetization
Broyden mixing:
rms(total) = 0.86058E-02 rms(broyden)= 0.85992E-02
rms(prec ) = 0.10027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
4.7558 2.5015 2.5015 1.0929 1.0929 1.1254 1.0872 1.0872 0.8380 0.8380
0.7028 0.7028 0.3537 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20137.04420603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12630233
PAW double counting = 18898.20695943 -18753.73726562
entropy T*S EENTRO = 0.04701028
eigenvalues EBANDS = -2137.95448774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49345619 eV
energy without entropy = -383.54046647 energy(sigma->0) = -383.50912628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4228526E-02 (-0.4757542E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1471639 magnetization
Broyden mixing:
rms(total) = 0.89324E-02 rms(broyden)= 0.89242E-02
rms(prec ) = 0.10371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
4.7243 2.5026 2.5026 1.0820 1.0820 1.1323 1.0923 1.0923 0.8602 0.8602
0.7083 0.7083 0.3537 0.3537 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20138.21582139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12604567
PAW double counting = 18901.03166549 -18756.56210113
entropy T*S EENTRO = 0.04859697
eigenvalues EBANDS = -2136.78830148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49768471 eV
energy without entropy = -383.54628168 energy(sigma->0) = -383.51388370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3355754E-05 (-0.1580623E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1472580 magnetization
Broyden mixing:
rms(total) = 0.89020E-02 rms(broyden)= 0.89015E-02
rms(prec ) = 0.10334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
4.7352 2.4995 2.4995 1.0687 1.0687 1.1367 1.0988 1.0988 0.8732 0.8732
0.7135 0.7135 0.3537 0.3537 0.2106 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20138.21753188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12603792
PAW double counting = 18901.03643694 -18756.56686905
entropy T*S EENTRO = 0.04860548
eigenvalues EBANDS = -2136.78659864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49768807 eV
energy without entropy = -383.54629355 energy(sigma->0) = -383.51388989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5968936E-04 (-0.3421373E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1472442 magnetization
Broyden mixing:
rms(total) = 0.90392E-02 rms(broyden)= 0.90390E-02
rms(prec ) = 0.10509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
4.7214 2.4803 2.4803 1.0957 1.0791 1.0791 1.0280 1.0280 0.8642 0.8642
0.7406 0.7406 0.6140 0.6140 0.3537 0.3537 0.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20138.24187665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12640260
PAW double counting = 18901.26394139 -18756.79440247
entropy T*S EENTRO = 0.04862577
eigenvalues EBANDS = -2136.76266955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49774776 eV
energy without entropy = -383.54637352 energy(sigma->0) = -383.51395634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1093855E-02 (-0.1555043E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1470917 magnetization
Broyden mixing:
rms(total) = 0.10150E-01 rms(broyden)= 0.10149E-01
rms(prec ) = 0.11595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
4.7362 2.4863 2.4863 1.1573 1.1573 1.0307 1.0307 1.0974 1.0740 1.0740
0.7568 0.7568 0.7263 0.7263 0.3537 0.3537 0.2215 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20138.45071587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12847267
PAW double counting = 18905.12647777 -18760.65747144
entropy T*S EENTRO = 0.04886481
eigenvalues EBANDS = -2136.55670070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49884161 eV
energy without entropy = -383.54770642 energy(sigma->0) = -383.51512988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6434506E-03 (-0.1237312E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1469922 magnetization
Broyden mixing:
rms(total) = 0.14527E-01 rms(broyden)= 0.14525E-01
rms(prec ) = 0.15608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
4.7123 2.4708 2.4708 1.8427 1.8427 1.0336 1.0336 1.1360 1.1360 1.0757
0.9093 0.9093 0.7169 0.7169 0.3539 0.3539 0.4672 0.4672 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20138.56784972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12908684
PAW double counting = 18907.50109889 -18763.03260020
entropy T*S EENTRO = 0.04903930
eigenvalues EBANDS = -2136.44049133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49948506 eV
energy without entropy = -383.54852436 energy(sigma->0) = -383.51583149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1826841E-02 (-0.4284361E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1467106 magnetization
Broyden mixing:
rms(total) = 0.25174E-01 rms(broyden)= 0.25170E-01
rms(prec ) = 0.26209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
4.7050 3.3907 3.3907 2.4765 2.4765 1.1978 1.1978 1.2172 1.0824 1.0824
0.9590 0.9590 0.7594 0.7594 0.5512 0.5512 0.3539 0.3539 0.4271 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20138.89018511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13234219
PAW double counting = 18914.42704971 -18769.95956253
entropy T*S EENTRO = 0.04937051
eigenvalues EBANDS = -2136.12255784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50131190 eV
energy without entropy = -383.55068242 energy(sigma->0) = -383.51776874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5717522E-02 (-0.4330507E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1460951 magnetization
Broyden mixing:
rms(total) = 0.66455E-01 rms(broyden)= 0.66453E-01
rms(prec ) = 0.67403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
4.4017 4.4017 4.4618 2.4026 2.4026 1.3766 1.2101 1.2101 1.0944 1.0944
0.9846 0.9846 0.7621 0.7621 0.5999 0.5999 0.3539 0.3539 0.5224 0.5224
0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20139.73922666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13745831
PAW double counting = 18934.91452966 -18790.44975345
entropy T*S EENTRO = 0.05030614
eigenvalues EBANDS = -2135.28257459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50702942 eV
energy without entropy = -383.55733557 energy(sigma->0) = -383.52379814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5432869E-02 (-0.3236417E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1457339 magnetization
Broyden mixing:
rms(total) = 0.10035E+00 rms(broyden)= 0.10035E+00
rms(prec ) = 0.10145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
5.7986 4.0166 4.0166 2.7195 2.3115 1.8590 1.8590 1.0969 1.0969 1.1011
1.1011 0.8869 0.8869 0.9083 0.5963 0.5963 0.6666 0.6666 0.3539 0.3539
0.4994 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20140.28357486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13881987
PAW double counting = 18953.31174870 -18808.84829984
entropy T*S EENTRO = 0.05054262
eigenvalues EBANDS = -2134.74392994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51246229 eV
energy without entropy = -383.56300491 energy(sigma->0) = -383.52930983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8570431E-05 (-0.9034383E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1457873 magnetization
Broyden mixing:
rms(total) = 0.91583E-01 rms(broyden)= 0.91580E-01
rms(prec ) = 0.92566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
6.3192 3.8182 3.8182 2.8802 2.3612 1.8288 1.8288 1.0996 1.0996 1.1104
1.0516 0.9123 0.9123 0.8811 0.6880 0.6880 0.6660 0.5962 0.5962 0.3539
0.3539 0.4842 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20140.90610552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13552414
PAW double counting = 18947.09238551 -18802.62689664
entropy T*S EENTRO = 0.05028007
eigenvalues EBANDS = -2134.11987245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51245372 eV
energy without entropy = -383.56273380 energy(sigma->0) = -383.52921375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1702145E-02 (-0.1416733E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1461994 magnetization
Broyden mixing:
rms(total) = 0.70541E-01 rms(broyden)= 0.70541E-01
rms(prec ) = 0.71375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
6.3082 4.1740 4.1740 2.9192 2.3435 1.8103 1.8103 1.1331 1.1331 1.0894
1.0894 0.8733 0.8733 0.9408 0.9408 0.7679 0.6751 0.6751 0.5792 0.5792
0.3539 0.3539 0.4847 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20140.96466944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13143449
PAW double counting = 18936.96187970 -18792.49490298
entropy T*S EENTRO = 0.05043923
eigenvalues EBANDS = -2134.05716374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51075158 eV
energy without entropy = -383.56119081 energy(sigma->0) = -383.52756466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1955055E-02 (-0.2930323E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1459287 magnetization
Broyden mixing:
rms(total) = 0.79102E-01 rms(broyden)= 0.79102E-01
rms(prec ) = 0.79908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
6.7811 3.5055 3.5055 3.3375 2.3289 2.3289 1.3975 1.3975 1.1467 1.1467
1.2325 1.0269 1.0269 0.8813 0.8813 0.7452 0.7452 0.6886 0.5905 0.5905
0.3539 0.3539 0.5429 0.4825 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.18107127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13268085
PAW double counting = 18941.28490252 -18796.81858513
entropy T*S EENTRO = 0.05010962
eigenvalues EBANDS = -2133.84297439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51270663 eV
energy without entropy = -383.56281625 energy(sigma->0) = -383.52940984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9214764E-03 (-0.1387572E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1458377 magnetization
Broyden mixing:
rms(total) = 0.81166E-01 rms(broyden)= 0.81165E-01
rms(prec ) = 0.81957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
6.8618 3.6323 3.6323 3.4153 2.3607 2.3607 1.4828 1.4828 1.1315 1.1315
1.1240 1.1240 1.0137 0.8576 0.8576 0.7153 0.7153 0.6711 0.6018 0.6018
0.3539 0.3539 0.4855 0.4231 0.4231 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.35619658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13252098
PAW double counting = 18943.65633226 -18799.19043439
entropy T*S EENTRO = 0.04996870
eigenvalues EBANDS = -2133.66805025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51362811 eV
energy without entropy = -383.56359680 energy(sigma->0) = -383.53028434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1574481E-02 (-0.1463924E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1462402 magnetization
Broyden mixing:
rms(total) = 0.58031E-01 rms(broyden)= 0.58030E-01
rms(prec ) = 0.58646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
7.2870 4.0586 3.5372 3.5372 2.4121 2.4121 1.5396 1.5396 1.1645 1.1645
1.1008 1.1008 0.9189 0.9189 0.9741 0.7964 0.7964 0.5872 0.5872 0.5857
0.5857 0.6616 0.6279 0.3539 0.3539 0.4859 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.30065498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12646397
PAW double counting = 18932.20758044 -18787.73998896
entropy T*S EENTRO = 0.05021736
eigenvalues EBANDS = -2133.71790262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51205363 eV
energy without entropy = -383.56227099 energy(sigma->0) = -383.52879275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4098393E-03 (-0.1677602E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1462466 magnetization
Broyden mixing:
rms(total) = 0.54697E-01 rms(broyden)= 0.54697E-01
rms(prec ) = 0.55217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
7.5444 4.1821 3.7350 3.7350 2.3825 2.3825 1.4655 1.4655 1.2121 1.2121
1.0644 1.0644 1.0176 0.9296 0.9296 0.7798 0.7798 0.8084 0.8084 0.6824
0.5732 0.5732 0.3539 0.3539 0.4837 0.5116 0.5116 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.34114530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12374759
PAW double counting = 18929.86258953 -18785.39454285
entropy T*S EENTRO = 0.04996426
eigenvalues EBANDS = -2133.67530787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51246347 eV
energy without entropy = -383.56242773 energy(sigma->0) = -383.52911822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4492916E-03 (-0.6764219E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1464134 magnetization
Broyden mixing:
rms(total) = 0.39854E-01 rms(broyden)= 0.39854E-01
rms(prec ) = 0.40239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
7.6565 4.3621 3.9943 3.9943 2.4210 2.4210 1.6121 1.6121 1.2361 1.2361
1.1464 1.1464 1.0833 1.0833 1.0071 0.8354 0.8354 0.7885 0.7885 0.6580
0.6580 0.5889 0.5889 0.3539 0.3539 0.4856 0.4911 0.4911 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.32397469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12034178
PAW double counting = 18923.56952141 -18779.10049027
entropy T*S EENTRO = 0.04997806
eigenvalues EBANDS = -2133.68962162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51201418 eV
energy without entropy = -383.56199224 energy(sigma->0) = -383.52867353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5645927E-04 (-0.3241215E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1466177 magnetization
Broyden mixing:
rms(total) = 0.29037E-01 rms(broyden)= 0.29037E-01
rms(prec ) = 0.29332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
7.9393 4.7189 4.7189 4.4317 2.4537 2.4537 1.8061 1.8061 1.3130 1.3130
1.2434 1.2434 1.0702 1.0702 0.9145 0.9145 0.9191 0.8403 0.8403 0.6790
0.6579 0.6579 0.5986 0.5986 0.3539 0.3539 0.4847 0.5414 0.5414 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.30018913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11699436
PAW double counting = 18917.98945353 -18773.51949363
entropy T*S EENTRO = 0.04998719
eigenvalues EBANDS = -2133.71094120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51195772 eV
energy without entropy = -383.56194490 energy(sigma->0) = -383.52862011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3643989E-04 (-0.6430486E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1468148 magnetization
Broyden mixing:
rms(total) = 0.13422E-01 rms(broyden)= 0.13420E-01
rms(prec ) = 0.13589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
8.3732 5.0826 5.0826 5.0699 2.6057 2.6057 1.8501 1.8501 1.2510 1.2510
1.2157 1.2157 1.1286 1.1286 1.0530 0.9675 0.9675 0.8766 0.8766 0.7029
0.7029 0.3539 0.3539 0.5983 0.5983 0.6565 0.6565 0.4851 0.5302 0.5302
0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.28083740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11346327
PAW double counting = 18910.42751603 -18765.95640317
entropy T*S EENTRO = 0.05003710
eigenvalues EBANDS = -2133.72792827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51192128 eV
energy without entropy = -383.56195837 energy(sigma->0) = -383.52860031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1410925E-03 (-0.1340453E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1468793 magnetization
Broyden mixing:
rms(total) = 0.72879E-02 rms(broyden)= 0.72871E-02
rms(prec ) = 0.73941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
8.2674 5.0619 5.0619 5.2463 2.8395 2.5693 2.1580 2.1580 1.3474 1.3474
1.1272 1.1272 1.1959 1.1959 0.9953 0.9953 1.0536 0.8594 0.8594 0.7295
0.7295 0.5321 0.5321 0.3539 0.3539 0.5935 0.5935 0.6590 0.6590 0.4841
0.5423 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.29179269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11174353
PAW double counting = 18908.08724862 -18763.61573581
entropy T*S EENTRO = 0.04998114
eigenvalues EBANDS = -2133.71573832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51206237 eV
energy without entropy = -383.56204351 energy(sigma->0) = -383.52872275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7667655E-04 (-0.1041215E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1468742 magnetization
Broyden mixing:
rms(total) = 0.84681E-02 rms(broyden)= 0.84681E-02
rms(prec ) = 0.85932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6145
8.3021 5.3292 5.0840 5.0840 2.8113 2.8113 2.0261 2.0261 1.3087 1.3087
1.3287 1.3287 1.1469 1.1469 0.9749 0.9749 1.0008 0.8671 0.8671 0.3539
0.3539 0.6646 0.6646 0.6793 0.6793 0.4851 0.6188 0.6188 0.6160 0.6160
0.5397 0.5397 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.30300326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11211411
PAW double counting = 18908.91339126 -18764.44201562
entropy T*S EENTRO = 0.04999151
eigenvalues EBANDS = -2133.70484821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51213905 eV
energy without entropy = -383.56213055 energy(sigma->0) = -383.52880288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3766898E-04 (-0.2644175E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1468823 magnetization
Broyden mixing:
rms(total) = 0.85904E-02 rms(broyden)= 0.85904E-02
rms(prec ) = 0.87128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
8.4799 5.5342 5.1017 5.1017 3.1382 2.4938 2.0508 1.8915 1.8915 1.3295
1.3295 1.3548 1.0996 1.0996 1.0365 1.0365 0.9924 0.8637 0.8637 0.8846
0.8846 0.7134 0.7134 0.5329 0.5329 0.3539 0.3539 0.5963 0.5963 0.6544
0.6544 0.6113 0.4849 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.30524723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11189790
PAW double counting = 18909.17130255 -18764.69989992
entropy T*S EENTRO = 0.04998086
eigenvalues EBANDS = -2133.70244204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51217672 eV
energy without entropy = -383.56215758 energy(sigma->0) = -383.52883700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4474726E-04 (-0.6243832E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1469170 magnetization
Broyden mixing:
rms(total) = 0.72488E-02 rms(broyden)= 0.72488E-02
rms(prec ) = 0.73560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
8.5239 5.5907 5.0952 5.0952 2.9313 2.5144 2.0575 2.0575 1.8165 1.3446
1.3446 1.4168 1.1249 1.1249 1.0950 1.0950 0.9160 0.9160 0.8167 0.8167
0.8509 0.8509 0.8520 0.6680 0.6680 0.6639 0.6639 0.3539 0.3539 0.5966
0.5966 0.5340 0.5340 0.4850 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.31813753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11165936
PAW double counting = 18909.25757646 -18764.78605587
entropy T*S EENTRO = 0.04996363
eigenvalues EBANDS = -2133.68945867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51222146 eV
energy without entropy = -383.56218510 energy(sigma->0) = -383.52887601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1193430E-04 (-0.9614717E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1469077 magnetization
Broyden mixing:
rms(total) = 0.71873E-02 rms(broyden)= 0.71873E-02
rms(prec ) = 0.72863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
8.5342 5.7233 5.0888 5.0888 3.1084 2.4730 2.1028 2.1028 1.4320 1.4320
1.5136 1.5136 1.2827 1.2827 1.1078 1.1078 0.9603 0.9603 0.8783 0.8783
0.8788 0.7519 0.7519 0.5341 0.5341 0.3539 0.3539 0.7193 0.7193 0.5982
0.5982 0.6664 0.6664 0.4849 0.5560 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.32385867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11177436
PAW double counting = 18909.53274948 -18765.06127353
entropy T*S EENTRO = 0.04994700
eigenvalues EBANDS = -2133.68380320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51223340 eV
energy without entropy = -383.56218040 energy(sigma->0) = -383.52888240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1660011E-04 (-0.3582725E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1469025 magnetization
Broyden mixing:
rms(total) = 0.64374E-02 rms(broyden)= 0.64374E-02
rms(prec ) = 0.65201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
8.8643 6.0845 5.0639 5.0639 3.0819 2.4339 2.1817 2.1817 2.0194 2.0194
1.5217 1.5217 1.2846 1.2846 1.0972 1.0972 0.9427 0.9427 0.8998 0.8998
0.7824 0.7824 0.8703 0.8703 0.5338 0.5338 0.3539 0.3539 0.5968 0.5968
0.6913 0.6913 0.7223 0.6421 0.6421 0.4849 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.32829287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11170999
PAW double counting = 18909.60847551 -18765.13696328
entropy T*S EENTRO = 0.04992514
eigenvalues EBANDS = -2133.67933565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51225000 eV
energy without entropy = -383.56217514 energy(sigma->0) = -383.52889171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.2033183E-05 (-0.7819029E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1469025 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.62052557
-Hartree energ DENC = -20141.32629504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11130220
PAW double counting = 18909.11306902 -18764.64147318
entropy T*S EENTRO = 0.04989747
eigenvalues EBANDS = -2133.68097960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51224796 eV
energy without entropy = -383.56214544 energy(sigma->0) = -383.52888046
--------------------------------------------------------------------------------------------------------
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 -57.5860 2 -57.4228 3 -57.9737 4 -57.6571 5 -57.5779
6 -58.0263 7 -93.0715 8 -93.5205 9 -93.0663 10 -92.7940
11 -92.7785 12 -93.1941 13 -93.5797 14 -93.1408 15 -92.8372
16 -92.7920 17 -79.3793 18 -79.7182 19 -80.4418 20 -80.2499
21 -79.5033 22 -79.8113 23 -80.4939 24 -80.3005 25 -71.9857
26 -72.2289 27 -72.2658 28 -71.9418 29 -72.1678 30 -72.3439
31 -41.7085 32 -41.6178 33 -43.4271 34 -41.2203 35 -41.1792
36 -41.2790 37 -41.7739 38 -41.8059 39 -41.7408 40 -44.7507
41 -44.6419 42 -39.7847 43 -39.7461 44 -39.7023 45 -39.7764
46 -39.7204 47 -39.8145 48 -42.9382 49 -42.9207 50 -42.8925
51 -43.0282 52 -41.7651 53 -41.6786 54 -43.5580 55 -41.3725
56 -41.3100 57 -41.4498 58 -41.8181 59 -41.8601 60 -41.7967
61 -44.8196 62 -44.7689 63 -39.9108 64 -39.8497 65 -39.8694
66 -39.8275 67 -39.7331 68 -39.7998 69 -42.8831 70 -42.9168
71 -43.0848 72 -43.0536
E-fermi : -5.1955 XC(G=0): -1.0379 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0685 2.00000
2 -25.0055 2.00000
3 -24.5198 2.00000
4 -24.4466 2.00000
5 -24.1550 2.00000
6 -24.0632 2.00000
7 -23.6444 2.00000
8 -23.5360 2.00000
9 -20.5229 2.00000
10 -20.5146 2.00000
11 -20.3388 2.00000
12 -20.3262 2.00000
13 -19.5495 2.00000
14 -19.5460 2.00000
15 -17.2925 2.00000
16 -17.2333 2.00000
17 -16.7965 2.00000
18 -16.7094 2.00000
19 -16.3961 2.00000
20 -16.2835 2.00000
21 -13.7161 2.00000
22 -13.5933 2.00000
23 -13.3739 2.00000
24 -13.2431 2.00000
25 -12.8123 2.00000
26 -12.7571 2.00000
27 -12.5611 2.00000
28 -12.5036 2.00000
29 -12.2760 2.00000
30 -12.1523 2.00000
31 -11.7087 2.00000
32 -11.6405 2.00000
33 -11.4730 2.00000
34 -11.3549 2.00000
35 -11.3042 2.00000
36 -11.2972 2.00000
37 -10.5631 2.00000
38 -10.5262 2.00000
39 -10.2524 2.00000
40 -10.1837 2.00000
41 -10.0009 2.00000
42 -9.9368 2.00000
43 -9.8424 2.00000
44 -9.7933 2.00000
45 -9.6524 2.00000
46 -9.6321 2.00000
47 -9.5672 2.00000
48 -9.4965 2.00000
49 -9.4636 2.00000
50 -9.3843 2.00000
51 -9.2646 2.00000
52 -9.1676 2.00000
53 -9.1562 2.00000
54 -9.0951 2.00000
55 -9.0800 2.00000
56 -8.9583 2.00000
57 -8.7950 2.00000
58 -8.7299 2.00000
59 -8.6453 2.00000
60 -8.6267 2.00000
61 -8.4839 2.00000
62 -8.4598 2.00000
63 -8.2351 2.00000
64 -8.1974 2.00000
65 -8.0886 2.00000
66 -8.0750 2.00000
67 -7.9264 2.00000
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90 -5.4016 2.05602
91 -5.3533 1.97429
92 -5.3331 1.91120
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.259 -3.077 0.105 0.203 -0.041 0.016 0.031 -0.007
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0.105 -0.079 1.591 0.000 -0.006 0.137 -0.003 0.005
0.203 -0.160 0.000 1.587 0.000 -0.003 0.131 -0.002
-0.041 0.038 -0.006 0.000 1.601 0.005 -0.002 0.124
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0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-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 5050.27477 3574.69989 5159.63311 602.09022 -444.72991 1356.21413
Hartree 7052.36620 5700.52116 7388.39813 501.35511 -374.75832 1316.03200
E(xc) -723.80123 -723.97887 -723.81296 0.27941 -0.30037 -0.12362
Local -14095.74938-11263.09245-14514.86548 -1095.75303 798.00648 -2674.53258
n-local -65.31386 -63.10666 -64.66089 0.15173 -0.18451 -1.36901
augment 11.01983 10.17489 10.06934 -0.33085 1.45865 -0.02856
Kinetic 2746.85498 2740.55537 2721.36617 -7.78305 20.50165 3.98851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5859436 -11.4639236 -11.1098321 0.0095517 -0.0063359 0.1808587
in kB -2.0625262 -2.0408043 -1.9777690 0.0017004 -0.0011279 0.0321964
external PRESSURE = -2.0270332 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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-----------------------------------------------------------------------------------------------
0.413E+02 -.600E+02 -.318E+02 0.121E-12 -.711E-13 0.213E-12 -.412E+02 0.600E+02 0.318E+02 -.559E-02 -.300E-02 -.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08582 10.58342 4.57379 -0.013371 -0.004576 -0.010236
7.62618 7.96581 3.85615 -0.006478 -0.021812 -0.003114
3.72176 9.16234 3.10577 -0.013760 0.003584 -0.002892
19.73239 12.75103 7.60754 0.019592 0.031922 -0.000976
16.83014 11.57530 7.63557 0.027808 -0.000471 0.001404
18.22793 15.48613 7.59013 0.009451 0.006390 -0.003445
7.69471 9.82844 3.94753 0.034804 0.002959 -0.004014
4.67829 10.75050 3.36682 0.026758 -0.035113 0.036473
10.44377 10.82659 5.09586 -0.020661 -0.034408 0.026885
13.12072 9.53398 5.11664 0.016473 0.009294 0.010584
10.87411 8.48430 6.96307 -0.030528 0.001487 -0.001091
18.55011 11.46266 6.90331 -0.022246 -0.007930 -0.018640
19.66389 14.48273 6.92488 -0.056996 -0.052643 -0.018627
19.46234 8.41334 6.84791 -0.037992 -0.009430 -0.004145
17.50301 6.39181 5.77841 0.039057 0.034354 -0.039538
17.35497 7.27926 8.70273 -0.014828 -0.003391 0.023007
8.06338 10.46668 2.46700 -0.010494 0.016257 0.002992
8.90594 10.23421 4.99857 -0.001288 0.010092 0.005682
5.40029 11.26376 1.94610 -0.022804 0.056563 -0.053634
3.62701 11.96979 3.79917 -0.223970 -0.028904 0.071484
18.47781 11.61877 5.25689 -0.022970 -0.014300 0.026591
19.15802 9.97350 7.27137 -0.018218 -0.009514 0.003805
19.57649 14.24545 5.26825 -0.048725 0.000767 0.033353
21.07708 15.33296 7.16230 0.028727 -0.080126 -0.058228
11.49050 9.57739 5.73198 -0.033590 -0.000517 -0.007504
9.98535 9.22919 8.24186 0.105660 0.026202 0.046734
13.79566 11.12082 5.21555 0.100546 -0.025928 -0.309928
18.09617 7.37102 7.10824 0.018233 0.005687 -0.026565
18.39990 7.66662 10.01204 0.037907 0.127036 0.038918
18.54391 5.13302 5.20964 -0.099800 -0.069736 0.142788
5.73160 10.02345 5.45609 0.010875 -0.015227 0.010718
6.32134 11.60274 4.92735 0.014629 0.013817 -0.004265
7.30615 10.90112 2.02078 0.008970 -0.029111 -0.000326
7.46735 7.50572 4.84292 -0.000440 0.010441 0.003136
8.57592 7.58014 3.45573 0.004309 -0.009854 -0.002218
6.82233 7.62882 3.18405 -0.003815 -0.007356 -0.000848
2.92931 9.29642 2.35330 -0.008410 -0.007060 0.000866
3.24907 8.81605 4.03860 0.001355 0.000377 -0.004528
4.38274 8.35670 2.75252 0.005256 0.002062 0.002671
4.84349 11.73982 1.30796 0.033760 -0.032149 0.040077
2.76688 11.70872 4.17298 0.181937 0.066861 -0.083447
10.94432 11.23657 3.75611 0.021260 0.003942 -0.027679
10.39174 12.00033 6.01386 -0.006516 0.011420 0.010963
13.83098 8.47141 5.89454 0.004695 0.005884 0.008750
13.17504 9.19311 3.66496 0.007284 0.002378 -0.030583
9.93444 7.50296 6.34803 0.004835 -0.000847 0.001944
12.05710 7.79729 7.54977 0.007560 -0.001981 0.016029
9.03736 9.54976 8.06638 -0.077512 0.012952 -0.015727
10.45352 9.85396 8.89747 -0.022866 -0.047512 -0.043072
14.47360 11.42550 4.51445 -0.112626 -0.062993 0.118116
13.97075 11.57189 6.10526 0.029120 0.070110 0.184513
19.62068 12.78320 8.70502 0.006008 0.007210 -0.001466
20.75492 12.38179 7.40857 -0.009142 -0.020324 0.016644
18.85127 12.45949 4.92061 0.020228 0.023517 -0.005890
16.82200 11.38886 8.72008 0.027156 0.000418 -0.000148
16.17327 10.82848 7.16345 0.018663 -0.007416 -0.011044
16.38941 12.56879 7.45962 0.004578 0.010818 -0.005445
18.20135 16.49770 7.15735 -0.001750 0.004973 -0.018378
18.30362 15.59326 8.68391 -0.002356 0.005174 0.012921
17.26150 15.00525 7.37791 0.007654 -0.012490 -0.021616
19.79611 14.99903 4.69848 0.010284 0.014450 -0.020626
21.08861 16.01109 7.85145 -0.001415 0.075843 0.085323
19.80789 8.31206 5.39698 0.007893 0.012528 -0.002745
20.63397 7.99419 7.66978 -0.003547 0.004283 0.008309
16.24761 5.76124 6.27324 -0.020300 -0.012485 0.008233
17.26140 7.24863 4.58303 0.001406 0.007042 0.018167
16.21946 8.24521 8.80219 0.003161 -0.010304 -0.009542
16.86196 5.88047 8.87130 0.013564 0.006816 0.001082
18.59582 8.64574 10.21855 -0.026881 -0.110083 -0.015308
19.21776 7.09555 10.21065 -0.002511 -0.005353 -0.002657
19.27086 5.34479 4.53494 0.096082 0.024484 -0.086754
18.81821 4.35792 5.81184 -0.018729 0.060950 -0.042271
-----------------------------------------------------------------------------------
total drift: 0.029596 -0.024177 -0.021865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5122479638 eV
energy without entropy= -383.5621454376 energy(sigma->0) = -383.52888046
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.671 1.491 0.013 2.176
5 0.672 1.503 0.017 2.192
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.673 0.959 0.319 1.951
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.665 0.957 0.333 1.956
13 0.672 0.958 0.318 1.948
14 0.673 0.965 0.274 1.911
15 0.678 0.981 0.236 1.895
16 0.680 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.941 0.010 4.197
21 1.244 2.949 0.010 4.203
22 1.235 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.010 4.201
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.963 2.236 0.014 3.213
28 0.975 2.194 0.006 3.175
29 0.962 2.240 0.014 3.216
30 0.963 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.152 0.001 0.000 0.153
44 0.151 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 0.152 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 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
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 0.164
70 0.161 0.004 0.000 0.165
71 0.162 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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 731.343
User time (sec): 646.247
System time (sec): 85.097
Elapsed time (sec): 734.026
Maximum memory used (kb): 1330528.
Average memory used (kb): N/A
Minor page faults: 418678
Major page faults: 0
Voluntary context switches: 13843