iterations/neb0_image05_iter37_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 05:51:19
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.639 0.489- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.554 0.582 0.499- 55 1.10 56 1.10 57 1.10 12 1.85
6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.167 0.536 0.242- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.540 0.358- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.446 0.474 0.354- 45 1.49 44 1.51 25 1.74 27 1.74
11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.609 0.576 0.444- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.645 0.726 0.444- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.567 0.367 0.562- 67 1.49 68 1.50 29 1.72 28 1.76
17 0.280 0.522 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.131 0.596 0.270- 41 0.97 8 1.67
21 0.604 0.584 0.335- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.715 0.334- 61 0.97 13 1.68
24 0.692 0.767 0.460- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.72
27 0.463 0.557 0.353- 51 1.02 50 1.03 10 1.74
28 0.592 0.370 0.456- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.649- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.330- 71 1.02 72 1.02 15 1.73
31 0.202 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.248- 2 1.10
36 0.238 0.380 0.230- 2 1.10
37 0.109 0.462 0.174- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.157 0.416 0.201- 3 1.10
40 0.172 0.585 0.105- 19 0.97
41 0.103 0.584 0.296- 20 0.97
42 0.375 0.559 0.268- 9 1.49
43 0.358 0.598 0.419- 9 1.49
44 0.472 0.425 0.409- 10 1.51
45 0.449 0.454 0.259- 10 1.49
46 0.342 0.373 0.442- 11 1.49
47 0.413 0.388 0.521- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.491 0.568 0.316- 27 1.03
51 0.467 0.578 0.414- 27 1.02
52 0.643 0.640 0.562- 4 1.10
53 0.683 0.621 0.477- 4 1.10
54 0.617 0.625 0.311- 21 0.98
55 0.553 0.574 0.571- 5 1.10
56 0.536 0.541 0.467- 5 1.10
57 0.537 0.630 0.483- 5 1.10
58 0.596 0.826 0.460- 6 1.10
59 0.599 0.781 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.296- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.649 0.417 0.341- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.288- 15 1.49
67 0.530 0.416 0.570- 16 1.49
68 0.551 0.297 0.574- 16 1.50
69 0.609 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.632 0.269 0.286- 30 1.02
72 0.617 0.220 0.371- 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)
0.213370550 0.527276930 0.322886900
0.265240710 0.396902540 0.274499900
0.135125710 0.455856180 0.224385060
0.648510210 0.639430850 0.489370290
0.554137720 0.582143400 0.498746180
0.597027520 0.775854230 0.489384870
0.267177910 0.490069700 0.281308530
0.166699470 0.535535400 0.242003650
0.358495420 0.539550420 0.357519380
0.446003560 0.473872710 0.353862520
0.372858030 0.422069460 0.482303240
0.609277670 0.575734880 0.444152160
0.644819400 0.725753420 0.444345010
0.637843860 0.422156910 0.438316960
0.572958540 0.320670670 0.367880750
0.567487640 0.366660380 0.562229670
0.279735750 0.522352860 0.183009000
0.307021350 0.510840860 0.352368090
0.190992820 0.561803860 0.147800680
0.131298520 0.596283180 0.269703920
0.603633250 0.583803100 0.334528300
0.627880550 0.500174760 0.465941410
0.640248700 0.714543550 0.333978730
0.692331940 0.767258700 0.459834640
0.392709900 0.475999650 0.398802440
0.343756380 0.459967420 0.567642970
0.463483630 0.556597920 0.353436950
0.592439340 0.369981460 0.456126530
0.602991590 0.385405870 0.648611720
0.607547290 0.257743680 0.329598860
0.201758500 0.498665010 0.381353130
0.221329200 0.578106190 0.346908120
0.254489770 0.543374410 0.152456300
0.260032940 0.373691870 0.340139360
0.296924750 0.377724000 0.247790370
0.238451140 0.380011560 0.229703650
0.108612230 0.462326020 0.174351270
0.119519260 0.438339620 0.286653960
0.157404380 0.415878410 0.200802060
0.172353760 0.584799570 0.104705110
0.102883110 0.583893500 0.295583390
0.374896490 0.559420930 0.267838400
0.357585140 0.598252170 0.418696570
0.471915250 0.424533970 0.409137920
0.449290980 0.454243010 0.258515910
0.341506450 0.372837430 0.441706540
0.412604810 0.388000870 0.520860770
0.312236000 0.476606930 0.556224390
0.359741270 0.490712080 0.611213190
0.491403570 0.567612280 0.316115800
0.467469390 0.578052860 0.414498260
0.643286970 0.640265460 0.562144800
0.682603280 0.621129000 0.477166940
0.616910140 0.624925040 0.310542560
0.553421830 0.573646910 0.571111170
0.535813770 0.540820060 0.467290170
0.537451410 0.629627980 0.482925970
0.596205770 0.826254940 0.459864910
0.599047230 0.781438890 0.562338580
0.564919950 0.751784760 0.474248840
0.648288600 0.751799980 0.295804560
0.692599190 0.801946050 0.504837340
0.649244200 0.417287550 0.341218230
0.677075120 0.402007780 0.493051660
0.531088180 0.289002470 0.400717950
0.564662900 0.363754920 0.288257610
0.530357920 0.415844690 0.569919730
0.550597420 0.296911830 0.574444110
0.609300020 0.434177060 0.664636440
0.630058480 0.356202790 0.662956180
0.632186930 0.269103240 0.285763190
0.617045240 0.219993930 0.370733450
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)
0.21337055 0.52727693 0.32288690
0.26524071 0.39690254 0.27449990
0.13512571 0.45585618 0.22438506
0.64851021 0.63943085 0.48937029
0.55413772 0.58214340 0.49874618
0.59702752 0.77585423 0.48938487
0.26717791 0.49006970 0.28130853
0.16669947 0.53553540 0.24200365
0.35849542 0.53955042 0.35751938
0.44600356 0.47387271 0.35386252
0.37285803 0.42206946 0.48230324
0.60927767 0.57573488 0.44415216
0.64481940 0.72575342 0.44434501
0.63784386 0.42215691 0.43831696
0.57295854 0.32067067 0.36788075
0.56748764 0.36666038 0.56222967
0.27973575 0.52235286 0.18300900
0.30702135 0.51084086 0.35236809
0.19099282 0.56180386 0.14780068
0.13129852 0.59628318 0.26970392
0.60363325 0.58380310 0.33452830
0.62788055 0.50017476 0.46594141
0.64024870 0.71454355 0.33397873
0.69233194 0.76725870 0.45983464
0.39270990 0.47599965 0.39880244
0.34375638 0.45996742 0.56764297
0.46348363 0.55659792 0.35343695
0.59243934 0.36998146 0.45612653
0.60299159 0.38540587 0.64861172
0.60754729 0.25774368 0.32959886
0.20175850 0.49866501 0.38135313
0.22132920 0.57810619 0.34690812
0.25448977 0.54337441 0.15245630
0.26003294 0.37369187 0.34013936
0.29692475 0.37772400 0.24779037
0.23845114 0.38001156 0.22970365
0.10861223 0.46232602 0.17435127
0.11951926 0.43833962 0.28665396
0.15740438 0.41587841 0.20080206
0.17235376 0.58479957 0.10470511
0.10288311 0.58389350 0.29558339
0.37489649 0.55942093 0.26783840
0.35758514 0.59825217 0.41869657
0.47191525 0.42453397 0.40913792
0.44929098 0.45424301 0.25851591
0.34150645 0.37283743 0.44170654
0.41260481 0.38800087 0.52086077
0.31223600 0.47660693 0.55622439
0.35974127 0.49071208 0.61121319
0.49140357 0.56761228 0.31611580
0.46746939 0.57805286 0.41449826
0.64328697 0.64026546 0.56214480
0.68260328 0.62112900 0.47716694
0.61691014 0.62492504 0.31054256
0.55342183 0.57364691 0.57111117
0.53581377 0.54082006 0.46729017
0.53745141 0.62962798 0.48292597
0.59620577 0.82625494 0.45986491
0.59904723 0.78143889 0.56233858
0.56491995 0.75178476 0.47424884
0.64828860 0.75179998 0.29580456
0.69259919 0.80194605 0.50483734
0.64924420 0.41728755 0.34121823
0.67707512 0.40200778 0.49305166
0.53108818 0.28900247 0.40071795
0.56466290 0.36375492 0.28825761
0.53035792 0.41584469 0.56991973
0.55059742 0.29691183 0.57444411
0.60930002 0.43417706 0.66463644
0.63005848 0.35620279 0.66295618
0.63218693 0.26910324 0.28576319
0.61704524 0.21999393 0.37073345
position of ions in cartesian coordinates (Angst):
6.40111650 10.54553860 4.84330350
7.95722130 7.93805080 4.11749850
4.05377130 9.11712360 3.36577590
19.45530630 12.78861700 7.34055435
16.62413160 11.64286800 7.48119270
17.91082560 15.51708460 7.34077305
8.01533730 9.80139400 4.21962795
5.00098410 10.71070800 3.63005475
10.75486260 10.79100840 5.36279070
13.38010680 9.47745420 5.30793780
11.18574090 8.44138920 7.23454860
18.27833010 11.51469760 6.66228240
19.34458200 14.51506840 6.66517515
19.13531580 8.44313820 6.57475440
17.18875620 6.41341340 5.51821125
17.02462920 7.33320760 8.43344505
8.39207250 10.44705720 2.74513500
9.21064050 10.21681720 5.28552135
5.72978460 11.23607720 2.21701020
3.93895560 11.92566360 4.04555880
18.10899750 11.67606200 5.01792450
18.83641650 10.00349520 6.98912115
19.20746100 14.29087100 5.00968095
20.76995820 15.34517400 6.89751960
11.78129700 9.51999300 5.98203660
10.31269140 9.19934840 8.51464455
13.90450890 11.13195840 5.30155425
17.77318020 7.39962920 6.84189795
18.08974770 7.70811740 9.72917580
18.22641870 5.15487360 4.94398290
6.05275500 9.97330020 5.72029695
6.63987600 11.56212380 5.20362180
7.63469310 10.86748820 2.28684450
7.80098820 7.47383740 5.10209040
8.90774250 7.55448000 3.71685555
7.15353420 7.60023120 3.44555475
3.25836690 9.24652040 2.61526905
3.58557780 8.76679240 4.29980940
4.72213140 8.31756820 3.01203090
5.17061280 11.69599140 1.57057665
3.08649330 11.67787000 4.43375085
11.24689470 11.18841860 4.01757600
10.72755420 11.96504340 6.28044855
14.15745750 8.49067940 6.13706880
13.47872940 9.08486020 3.87773865
10.24519350 7.45674860 6.62559810
12.37814430 7.76001740 7.81291155
9.36708000 9.53213860 8.34336585
10.79223810 9.81424160 9.16819785
14.74210710 11.35224560 4.74173700
14.02408170 11.56105720 6.21747390
19.29860910 12.80530920 8.43217200
20.47809840 12.42258000 7.15750410
18.50730420 12.49850080 4.65813840
16.60265490 11.47293820 8.56666755
16.07441310 10.81640120 7.00935255
16.12354230 12.59255960 7.24388955
17.88617310 16.52509880 6.89797365
17.97141690 15.62877780 8.43507870
16.94759850 15.03569520 7.11373260
19.44865800 15.03599960 4.43706840
20.77797570 16.03892100 7.57256010
19.47732600 8.34575100 5.11827345
20.31225360 8.04015560 7.39577490
15.93264540 5.78004940 6.01076925
16.93988700 7.27509840 4.32386415
15.91073760 8.31689380 8.54879595
16.51792260 5.93823660 8.61666165
18.27900060 8.68354120 9.96954660
18.90175440 7.12405580 9.94434270
18.96560790 5.38206480 4.28644785
18.51135720 4.39987860 5.56100175
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 1421 (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) : 0.1449453E+04 (-0.4421749E+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 = 14616.78336487
-Hartree energ DENC = -20133.59011218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05013135
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02022353
eigenvalues EBANDS = -1103.66087209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.45268767 eV
energy without entropy = 1449.43246414 energy(sigma->0) = 1449.44594649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218054E+04 (-0.1141651E+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 = 14616.78336487
-Hartree energ DENC = -20133.59011218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05013135
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06086892
eigenvalues EBANDS = -2321.75527274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.39893240 eV
energy without entropy = 231.33806348 energy(sigma->0) = 231.37864276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5929942E+03 (-0.5897623E+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 = 14616.78336487
-Hartree energ DENC = -20133.59011218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05013135
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02204221
eigenvalues EBANDS = -2914.71067882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.59530038 eV
energy without entropy = -361.61734260 energy(sigma->0) = -361.60264779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7159044E+02 (-0.7134223E+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 = 14616.78336487
-Hartree energ DENC = -20133.59011218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05013135
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03898236
eigenvalues EBANDS = -2986.31805644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18573785 eV
energy without entropy = -433.22472022 energy(sigma->0) = -433.19873198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1650239E+01 (-0.1647265E+01)
number of electron 184.0000190 magnetization
augmentation part 8.2763474 magnetization
Broyden mixing:
rms(total) = 0.42637E+01 rms(broyden)= 0.42613E+01
rms(prec ) = 0.44235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20133.59011218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05013135
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948585
eigenvalues EBANDS = -2987.96879864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83597656 eV
energy without entropy = -434.87546241 energy(sigma->0) = -434.84913851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588432E+02 (-0.1473214E+02)
number of electron 184.0000162 magnetization
augmentation part 6.3841048 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20561.98254827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31776171
PAW double counting = 10139.67932397 -9994.18714911
entropy T*S EENTRO = 0.04478815
eigenvalues EBANDS = -2533.84890493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95165802 eV
energy without entropy = -388.99644618 energy(sigma->0) = -388.96658741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3459706E+01 (-0.1334299E+01)
number of electron 184.0000161 magnetization
augmentation part 6.0938102 magnetization
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.10632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20705.05704429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52303490
PAW double counting = 15054.22129243 -14909.45329988
entropy T*S EENTRO = 0.02552619
eigenvalues EBANDS = -2394.77653158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49195178 eV
energy without entropy = -385.51747796 energy(sigma->0) = -385.50046050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1468516E+01 (-0.1998452E+00)
number of electron 184.0000162 magnetization
augmentation part 6.1866655 magnetization
Broyden mixing:
rms(total) = 0.43190E+00 rms(broyden)= 0.43183E+00
rms(prec ) = 0.45180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
2.2451 1.0679 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20778.72952547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51544616
PAW double counting = 17293.79082052 -17149.23565963
entropy T*S EENTRO = 0.05088086
eigenvalues EBANDS = -2323.44046870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02343580 eV
energy without entropy = -384.07431666 energy(sigma->0) = -384.04039609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5342684E+00 (-0.7515281E-01)
number of electron 184.0000162 magnetization
augmentation part 6.1653194 magnetization
Broyden mixing:
rms(total) = 0.10954E+00 rms(broyden)= 0.10939E+00
rms(prec ) = 0.12950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.3275 1.0632 1.0632 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20860.25830750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52890283
PAW double counting = 18938.37004519 -18794.10625118
entropy T*S EENTRO = 0.02758302
eigenvalues EBANDS = -2245.07621020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48916740 eV
energy without entropy = -383.51675041 energy(sigma->0) = -383.49836174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6980736E-01 (-0.1655968E-01)
number of electron 184.0000161 magnetization
augmentation part 6.1525466 magnetization
Broyden mixing:
rms(total) = 0.91048E-01 rms(broyden)= 0.90979E-01
rms(prec ) = 0.10732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
2.2974 1.1710 0.8781 0.8435 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20881.57658802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19239135
PAW double counting = 19073.71940493 -18929.44510500
entropy T*S EENTRO = 0.03720560
eigenvalues EBANDS = -2224.37173935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41936003 eV
energy without entropy = -383.45656563 energy(sigma->0) = -383.43176190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2746097E-01 (-0.1112068E-01)
number of electron 184.0000161 magnetization
augmentation part 6.1478347 magnetization
Broyden mixing:
rms(total) = 0.80182E-01 rms(broyden)= 0.80064E-01
rms(prec ) = 0.97118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.2269 1.4720 1.1418 1.1418 0.9068 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20890.76654853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33166311
PAW double counting = 19062.43955586 -18918.12478163
entropy T*S EENTRO = 0.04993914
eigenvalues EBANDS = -2215.34679749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39189907 eV
energy without entropy = -383.44183821 energy(sigma->0) = -383.40854545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5395476E-02 (-0.3916036E-01)
number of electron 184.0000161 magnetization
augmentation part 6.1498277 magnetization
Broyden mixing:
rms(total) = 0.10690E+00 rms(broyden)= 0.10665E+00
rms(prec ) = 0.12105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
1.9961 1.9961 1.0876 1.0876 0.6180 0.6180 0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20906.10354872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57315840
PAW double counting = 19049.13443218 -18904.76056800
entropy T*S EENTRO = 0.04653549
eigenvalues EBANDS = -2200.30158339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38650359 eV
energy without entropy = -383.43303908 energy(sigma->0) = -383.40201542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3453012E-01 (-0.3886738E-02)
number of electron 184.0000161 magnetization
augmentation part 6.1497050 magnetization
Broyden mixing:
rms(total) = 0.50185E-01 rms(broyden)= 0.50141E-01
rms(prec ) = 0.62232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.3138 2.3138 1.1098 1.1098 0.8384 0.6367 0.6367 0.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20913.34523841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69433996
PAW double counting = 19042.18881231 -18897.79871033
entropy T*S EENTRO = 0.05092440
eigenvalues EBANDS = -2193.16717185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35197347 eV
energy without entropy = -383.40289786 energy(sigma->0) = -383.36894827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7632338E-02 (-0.3056016E-02)
number of electron 184.0000161 magnetization
augmentation part 6.1454263 magnetization
Broyden mixing:
rms(total) = 0.43846E-01 rms(broyden)= 0.43696E-01
rms(prec ) = 0.52774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
2.3822 2.3822 1.0824 1.0824 0.7121 0.7121 0.5853 0.5853 0.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20929.16151830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95976127
PAW double counting = 19034.17151053 -18889.75294023
entropy T*S EENTRO = 0.04901197
eigenvalues EBANDS = -2177.63523683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34434113 eV
energy without entropy = -383.39335310 energy(sigma->0) = -383.36067845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1037377E-02 (-0.8738849E-03)
number of electron 184.0000161 magnetization
augmentation part 6.1443247 magnetization
Broyden mixing:
rms(total) = 0.25920E-01 rms(broyden)= 0.25799E-01
rms(prec ) = 0.36070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
2.6483 2.6483 1.1255 1.1255 0.9339 0.6316 0.6316 0.5942 0.5942 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20933.86227195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02602261
PAW double counting = 19030.99423443 -18886.56815157
entropy T*S EENTRO = 0.05143288
eigenvalues EBANDS = -2173.00964062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34330375 eV
energy without entropy = -383.39473663 energy(sigma->0) = -383.36044805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1815027E-02 (-0.1555588E-02)
number of electron 184.0000161 magnetization
augmentation part 6.1429439 magnetization
Broyden mixing:
rms(total) = 0.25721E-01 rms(broyden)= 0.25625E-01
rms(prec ) = 0.32582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.9918 2.5793 1.1956 1.1956 0.9801 0.8377 0.8377 0.5873 0.5873 0.4778
0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20945.77220274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18248764
PAW double counting = 19017.11982363 -18872.67569715
entropy T*S EENTRO = 0.04915544
eigenvalues EBANDS = -2161.27375606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34511878 eV
energy without entropy = -383.39427422 energy(sigma->0) = -383.36150393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5890338E-02 (-0.7394196E-03)
number of electron 184.0000161 magnetization
augmentation part 6.1429435 magnetization
Broyden mixing:
rms(total) = 0.13262E-01 rms(broyden)= 0.13208E-01
rms(prec ) = 0.18698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
3.5367 2.4914 1.3073 1.3073 1.0867 0.9301 0.8606 0.8606 0.5616 0.5616
0.4469 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20953.55709019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25621898
PAW double counting = 19002.89175863 -18858.44043294
entropy T*S EENTRO = 0.05003644
eigenvalues EBANDS = -2153.57657050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35100912 eV
energy without entropy = -383.40104556 energy(sigma->0) = -383.36768793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9261455E-02 (-0.2936836E-03)
number of electron 184.0000161 magnetization
augmentation part 6.1423845 magnetization
Broyden mixing:
rms(total) = 0.94942E-02 rms(broyden)= 0.94793E-02
rms(prec ) = 0.13183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
4.6909 2.5172 1.8202 1.5644 1.1267 1.1267 0.9264 0.7867 0.7867 0.5597
0.5597 0.4431 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20961.62001737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31860947
PAW double counting = 18991.16024266 -18846.70355181
entropy T*S EENTRO = 0.04957702
eigenvalues EBANDS = -2145.59020100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36027057 eV
energy without entropy = -383.40984759 energy(sigma->0) = -383.37679625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1252018E-01 (-0.3072942E-03)
number of electron 184.0000161 magnetization
augmentation part 6.1421310 magnetization
Broyden mixing:
rms(total) = 0.61646E-02 rms(broyden)= 0.61421E-02
rms(prec ) = 0.77990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
5.5806 2.4800 2.4800 1.2456 1.2456 1.0853 1.0853 0.8535 0.7920 0.7920
0.5624 0.5624 0.4423 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20969.72986433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35806190
PAW double counting = 18980.97438027 -18836.51370886
entropy T*S EENTRO = 0.05014730
eigenvalues EBANDS = -2137.53687750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37279075 eV
energy without entropy = -383.42293805 energy(sigma->0) = -383.38950652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7255409E-02 (-0.1161564E-03)
number of electron 184.0000161 magnetization
augmentation part 6.1422143 magnetization
Broyden mixing:
rms(total) = 0.48075E-02 rms(broyden)= 0.48015E-02
rms(prec ) = 0.57080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
5.6611 2.5228 2.5228 1.3452 1.3452 1.0551 1.0551 0.9461 0.7605 0.7605
0.5610 0.5610 0.5801 0.4431 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20972.21319541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36445694
PAW double counting = 18983.68596384 -18839.22588276
entropy T*S EENTRO = 0.05021821
eigenvalues EBANDS = -2135.06667743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38004616 eV
energy without entropy = -383.43026437 energy(sigma->0) = -383.39678556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3685469E-02 (-0.1597506E-04)
number of electron 184.0000161 magnetization
augmentation part 6.1420008 magnetization
Broyden mixing:
rms(total) = 0.49268E-02 rms(broyden)= 0.49254E-02
rms(prec ) = 0.57869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
6.3073 2.9890 2.4370 1.6163 1.6163 1.2524 0.9930 0.9930 0.8312 0.8312
0.8374 0.8374 0.5620 0.5620 0.4423 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20972.65058470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36125829
PAW double counting = 18988.08122137 -18843.62166595
entropy T*S EENTRO = 0.05026623
eigenvalues EBANDS = -2134.62929734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38373163 eV
energy without entropy = -383.43399787 energy(sigma->0) = -383.40048704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6660091E-02 (-0.7913789E-04)
number of electron 184.0000161 magnetization
augmentation part 6.1418510 magnetization
Broyden mixing:
rms(total) = 0.58009E-02 rms(broyden)= 0.57753E-02
rms(prec ) = 0.66271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
6.9175 3.1453 2.3300 1.8677 1.3023 1.3023 1.1571 1.1571 0.8062 0.8062
0.5612 0.5612 0.9179 0.7237 0.7237 0.4422 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20973.65446512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34811146
PAW double counting = 18993.82717025 -18849.36662042
entropy T*S EENTRO = 0.04986151
eigenvalues EBANDS = -2133.61951986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39039172 eV
energy without entropy = -383.44025323 energy(sigma->0) = -383.40701223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1402055E-02 (-0.1264232E-04)
number of electron 184.0000161 magnetization
augmentation part 6.1418853 magnetization
Broyden mixing:
rms(total) = 0.32412E-02 rms(broyden)= 0.32397E-02
rms(prec ) = 0.36946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
7.0676 3.3895 2.1907 2.0097 1.3188 1.3188 1.1878 1.1878 0.8860 0.8860
0.8058 0.8058 0.7828 0.7828 0.5616 0.5616 0.4422 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20973.91313449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34593639
PAW double counting = 18993.64439825 -18849.18334810
entropy T*S EENTRO = 0.04997666
eigenvalues EBANDS = -2133.36069294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39179378 eV
energy without entropy = -383.44177043 energy(sigma->0) = -383.40845266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1440003E-02 (-0.1130208E-04)
number of electron 184.0000161 magnetization
augmentation part 6.1418997 magnetization
Broyden mixing:
rms(total) = 0.16731E-02 rms(broyden)= 0.16530E-02
rms(prec ) = 0.19728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
7.5619 4.1692 2.4099 2.4099 1.2419 1.2419 1.3493 1.1872 1.1872 0.9516
0.7910 0.7910 0.8226 0.8226 0.5616 0.5616 0.7639 0.4422 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.06023619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34343185
PAW double counting = 18993.80246806 -18849.34167887
entropy T*S EENTRO = 0.05016514
eigenvalues EBANDS = -2133.21245423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39323378 eV
energy without entropy = -383.44339892 energy(sigma->0) = -383.40995549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1569784E-02 (-0.8075784E-05)
number of electron 184.0000161 magnetization
augmentation part 6.1417537 magnetization
Broyden mixing:
rms(total) = 0.74990E-03 rms(broyden)= 0.74752E-03
rms(prec ) = 0.89094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
7.8312 4.3435 2.5244 2.5244 1.4745 1.4745 1.1881 1.1881 1.0970 1.0369
0.9046 0.9046 0.7945 0.7945 0.5616 0.5616 0.7713 0.7713 0.4422 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.22355603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34160352
PAW double counting = 18994.79994817 -18850.33939297
entropy T*S EENTRO = 0.05006312
eigenvalues EBANDS = -2133.04853983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39480356 eV
energy without entropy = -383.44486668 energy(sigma->0) = -383.41149127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5784067E-03 (-0.2141123E-05)
number of electron 184.0000161 magnetization
augmentation part 6.1417579 magnetization
Broyden mixing:
rms(total) = 0.12978E-02 rms(broyden)= 0.12963E-02
rms(prec ) = 0.14652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
8.1989 4.8916 2.6926 2.6926 1.9880 1.4800 1.1945 1.1945 0.5616 0.5616
0.7968 0.7968 0.9695 0.9695 1.0305 0.9641 0.9641 0.7981 0.7981 0.4422
0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.30859941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34163464
PAW double counting = 18993.38084014 -18848.92015996
entropy T*S EENTRO = 0.05008629
eigenvalues EBANDS = -2132.96425413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39538197 eV
energy without entropy = -383.44546826 energy(sigma->0) = -383.41207740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3615696E-03 (-0.1432240E-05)
number of electron 184.0000161 magnetization
augmentation part 6.1417805 magnetization
Broyden mixing:
rms(total) = 0.45789E-03 rms(broyden)= 0.45571E-03
rms(prec ) = 0.52171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
8.3509 5.2296 2.7974 2.5266 2.2485 1.4539 1.2727 1.2727 1.1448 1.1448
0.5616 0.5616 0.8006 0.8006 0.9075 0.9075 0.9538 0.9538 0.7692 0.7692
0.4422 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.33533357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34082046
PAW double counting = 18992.67206258 -18848.21136232
entropy T*S EENTRO = 0.05007240
eigenvalues EBANDS = -2132.93707354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39574354 eV
energy without entropy = -383.44581594 energy(sigma->0) = -383.41243434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1090354E-03 (-0.6970342E-06)
number of electron 184.0000161 magnetization
augmentation part 6.1418221 magnetization
Broyden mixing:
rms(total) = 0.32539E-03 rms(broyden)= 0.32227E-03
rms(prec ) = 0.37491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
8.4795 5.4279 3.0470 2.5843 1.8986 1.8986 1.2970 1.2970 1.1545 1.1545
0.5616 0.5616 0.7975 0.7975 1.0938 1.0938 1.0306 0.8811 0.8811 0.7676
0.7676 0.4422 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.34142058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34056938
PAW double counting = 18992.84458805 -18848.38386550
entropy T*S EENTRO = 0.05005516
eigenvalues EBANDS = -2132.93084955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39585257 eV
energy without entropy = -383.44590774 energy(sigma->0) = -383.41253763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8168773E-04 (-0.3135546E-06)
number of electron 184.0000161 magnetization
augmentation part 6.1418043 magnetization
Broyden mixing:
rms(total) = 0.16856E-03 rms(broyden)= 0.16845E-03
rms(prec ) = 0.20028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
8.6235 5.8144 3.3224 2.4561 2.0954 2.0954 1.2945 1.2945 1.1552 1.1552
1.2521 1.2521 0.5616 0.5616 0.7985 0.7985 0.8909 0.8909 0.9549 0.8290
0.7858 0.7858 0.4422 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.35709858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34084665
PAW double counting = 18992.90460184 -18848.44393084
entropy T*S EENTRO = 0.05005405
eigenvalues EBANDS = -2132.91547784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39593426 eV
energy without entropy = -383.44598831 energy(sigma->0) = -383.41261895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4170319E-04 (-0.1971312E-06)
number of electron 184.0000161 magnetization
augmentation part 6.1417884 magnetization
Broyden mixing:
rms(total) = 0.13718E-03 rms(broyden)= 0.13705E-03
rms(prec ) = 0.15434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6794
8.6100 6.0311 3.4432 2.4260 2.1045 2.1045 1.6142 1.2866 1.2866 1.0897
1.0897 0.5616 0.5616 1.0814 1.0814 0.7969 0.7969 0.9014 0.9014 0.9390
0.9390 0.7745 0.7745 0.4422 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.36376939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34089329
PAW double counting = 18993.02041781 -18848.55977168
entropy T*S EENTRO = 0.05006060
eigenvalues EBANDS = -2132.90887705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39597597 eV
energy without entropy = -383.44603657 energy(sigma->0) = -383.41266283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2093427E-04 (-0.8990058E-07)
number of electron 184.0000161 magnetization
augmentation part 6.1417935 magnetization
Broyden mixing:
rms(total) = 0.12792E-03 rms(broyden)= 0.12753E-03
rms(prec ) = 0.14660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
8.6800 6.3923 3.7851 2.6173 2.3773 1.8592 1.8592 1.2813 1.2813 1.4540
1.4540 1.1911 1.1911 0.5616 0.5616 0.3483 0.4422 0.7985 0.7985 0.9269
0.9269 0.9080 0.9080 0.9007 0.7852 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.36611086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34080746
PAW double counting = 18992.98802394 -18848.52737645
entropy T*S EENTRO = 0.05006970
eigenvalues EBANDS = -2132.90648116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39599690 eV
energy without entropy = -383.44606660 energy(sigma->0) = -383.41268680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2045814E-04 (-0.1135706E-06)
number of electron 184.0000161 magnetization
augmentation part 6.1418105 magnetization
Broyden mixing:
rms(total) = 0.13859E-03 rms(broyden)= 0.13855E-03
rms(prec ) = 0.14966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
8.7292 6.6566 4.1897 2.7859 2.3537 2.1133 1.3968 1.3968 1.4102 1.4102
1.1221 1.1221 1.0762 1.0762 0.5616 0.5616 0.3483 0.4422 0.7979 0.7979
0.9190 0.9190 0.9423 0.9423 0.9437 0.7818 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.37101804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34064953
PAW double counting = 18992.89837062 -18848.43767945
entropy T*S EENTRO = 0.05006790
eigenvalues EBANDS = -2132.90147837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39601736 eV
energy without entropy = -383.44608526 energy(sigma->0) = -383.41270666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3460536E-05 (-0.3212588E-07)
number of electron 184.0000161 magnetization
augmentation part 6.1418105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14616.78336487
-Hartree energ DENC = -20974.37480141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34076910
PAW double counting = 18992.96527822 -18848.50461599
entropy T*S EENTRO = 0.05006471
eigenvalues EBANDS = -2132.89778590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39602082 eV
energy without entropy = -383.44608552 energy(sigma->0) = -383.41270905
--------------------------------------------------------------------------------------------------------
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 -57.5571 2 -57.3984 3 -57.9522 4 -57.6463 5 -57.5392
6 -58.0465 7 -93.0350 8 -93.4925 9 -92.9891 10 -92.7366
11 -92.7771 12 -93.1473 13 -93.6021 14 -93.1605 15 -92.8208
16 -92.8208 17 -79.3449 18 -79.6627 19 -80.4130 20 -80.2208
21 -79.5534 22 -79.8481 23 -80.5139 24 -80.3096 25 -71.9629
26 -72.2531 27 -72.1476 28 -71.9708 29 -72.2093 30 -72.3274
31 -41.6837 32 -41.5868 33 -43.3992 34 -41.1994 35 -41.1549
36 -41.2580 37 -41.7487 38 -41.7836 39 -41.7170 40 -44.7332
41 -44.6714 42 -39.6759 43 -39.7217 44 -39.6643 45 -39.7713
46 -39.7002 47 -39.8094 48 -42.9443 49 -42.9598 50 -42.6649
51 -42.8415 52 -41.8184 53 -41.7276 54 -43.5666 55 -41.4270
56 -41.3776 57 -41.4940 58 -41.8345 59 -41.8594 60 -41.8035
61 -44.8358 62 -44.7649 63 -39.9051 64 -39.8549 65 -39.8418
66 -39.7873 67 -39.7877 68 -39.7973 69 -42.8994 70 -42.8990
71 -43.0591 72 -43.0706
E-fermi : -5.2140 XC(G=0): -1.0285 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0795 2.00000
2 -24.9875 2.00000
3 -24.5384 2.00000
4 -24.4296 2.00000
5 -24.1932 2.00000
6 -24.0274 2.00000
7 -23.6810 2.00000
8 -23.4995 2.00000
9 -20.5349 2.00000
10 -20.5235 2.00000
11 -20.3381 2.00000
12 -20.3164 2.00000
13 -19.5806 2.00000
14 -19.5161 2.00000
15 -17.3410 2.00000
16 -17.2110 2.00000
17 -16.8671 2.00000
18 -16.6821 2.00000
19 -16.4411 2.00000
20 -16.2570 2.00000
21 -13.7396 2.00000
22 -13.5746 2.00000
23 -13.4026 2.00000
24 -13.1957 2.00000
25 -12.7995 2.00000
26 -12.7792 2.00000
27 -12.5747 2.00000
28 -12.4940 2.00000
29 -12.2814 2.00000
30 -12.0851 2.00000
31 -11.7303 2.00000
32 -11.5658 2.00000
33 -11.4630 2.00000
34 -11.3495 2.00000
35 -11.3123 2.00000
36 -11.0868 2.00000
37 -10.5827 2.00000
38 -10.5137 2.00000
39 -10.2918 2.00000
40 -10.1619 2.00000
41 -10.0439 2.00000
42 -9.9108 2.00000
43 -9.8780 2.00000
44 -9.7683 2.00000
45 -9.6884 2.00000
46 -9.6508 2.00000
47 -9.5410 2.00000
48 -9.5207 2.00000
49 -9.4073 2.00000
50 -9.3980 2.00000
51 -9.3003 2.00000
52 -9.2454 2.00000
53 -9.1257 2.00000
54 -9.0763 2.00000
55 -9.0640 2.00000
56 -8.9065 2.00000
57 -8.8415 2.00000
58 -8.6854 2.00000
59 -8.6581 2.00000
60 -8.6198 2.00000
61 -8.4931 2.00000
62 -8.4249 2.00000
63 -8.2141 2.00000
64 -8.1707 2.00000
65 -8.1477 2.00000
66 -8.0475 2.00000
67 -7.9182 2.00000
68 -7.8952 2.00000
69 -7.8708 2.00000
70 -7.7675 2.00000
71 -7.5410 2.00000
72 -7.4671 2.00000
73 -7.4507 2.00000
74 -7.3365 2.00000
75 -7.2093 2.00000
76 -7.1146 2.00000
77 -7.0754 2.00000
78 -7.0040 2.00000
79 -6.8899 2.00000
80 -6.8168 2.00000
81 -6.8035 2.00000
82 -6.6942 2.00000
83 -6.6929 2.00000
84 -6.5265 2.00000
85 -6.1203 2.00000
86 -6.0608 2.00000
87 -5.9092 2.00001
88 -5.8546 2.00006
89 -5.4327 2.06464
90 -5.4091 2.04477
91 -5.3779 1.98970
92 -5.3488 1.90082
93 -0.8366 -0.00000
94 -0.7506 -0.00000
95 -0.3953 -0.00000
96 -0.3084 -0.00000
97 -0.2015 -0.00000
98 -0.1104 -0.00000
99 -0.0360 -0.00000
100 -0.0102 -0.00000
101 0.1583 0.00000
102 0.2467 0.00000
103 0.2691 0.00000
104 0.3425 0.00000
105 0.3907 0.00000
106 0.4035 0.00000
107 0.5128 0.00000
108 0.5351 0.00000
109 0.5574 0.00000
110 0.6222 0.00000
111 0.6396 0.00000
112 0.6714 0.00000
113 0.6897 0.00000
114 0.7092 0.00000
115 0.7622 0.00000
116 0.7887 0.00000
117 0.8068 0.00000
118 0.8248 0.00000
119 0.8444 0.00000
120 0.8678 0.00000
121 0.9092 0.00000
122 0.9207 0.00000
123 0.9539 0.00000
124 1.0559 0.00000
125 1.0781 0.00000
126 1.0820 0.00000
127 1.1024 0.00000
128 1.1195 0.00000
129 1.1594 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.432
-0.004 -0.005 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.003 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.259 -3.077 0.098 0.200 -0.036 0.015 0.031 -0.006
-3.077 1.332 -0.074 -0.158 0.035 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.002 1.603 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 4911.47317 4161.21339 5544.08398 650.04219 -463.65310 1295.84216
Hartree 6888.54932 6289.13995 7796.69087 561.00055 -395.49570 1259.68343
E(xc) -723.93124 -724.25434 -724.08230 0.23234 -0.30951 -0.09910
Local -13789.28043-12440.40246-15310.31171 -1205.32366 838.71793 -2559.00581
n-local -65.07956 -62.01363 -63.75142 -0.52890 0.34158 -1.99976
augment 10.83887 10.18208 10.00497 -0.32583 1.39201 0.01052
Kinetic 2746.13487 2742.69546 2723.40708 -4.20214 19.35675 6.34909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5322545 -10.6768000 -11.1957718 0.8945472 0.3499589 0.7805364
in kB -1.5189094 -1.9006808 -1.9930680 0.1592470 0.0622996 0.1389509
external PRESSURE = -1.8042194 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
-----------------------------------------------------------------------------------------------
0.996E+02 -.316E+02 -.106E+03 -.985E+02 0.303E+02 0.103E+03 -.113E+01 0.132E+01 0.328E+01 0.173E-04 -.376E-04 0.606E-04
0.587E+02 0.183E+03 0.273E+02 -.583E+02 -.180E+03 -.270E+02 -.337E+00 -.307E+01 -.286E+00 0.778E-04 -.174E-04 0.388E-04
0.155E+03 0.112E+03 0.251E+02 -.153E+03 -.110E+03 -.248E+02 -.169E+01 -.257E+01 -.248E+00 0.278E-04 0.245E-04 0.201E-04
-.138E+03 -.313E+02 -.102E+03 0.135E+03 0.316E+02 0.999E+02 0.250E+01 -.337E+00 0.262E+01 -.807E-05 0.752E-04 -.288E-05
0.713E+02 -.653E+02 -.106E+03 -.683E+02 0.654E+02 0.106E+03 -.318E+01 -.253E+00 0.545E+00 -.157E-03 0.966E-04 -.275E-04
0.523E+02 -.151E+03 -.629E+02 -.501E+02 0.149E+03 0.616E+02 -.215E+01 0.166E+01 0.120E+01 -.310E-04 -.688E-04 0.633E-04
0.852E+02 0.548E+02 -.132E+01 -.874E+02 -.566E+02 -.217E+00 0.229E+01 0.180E+01 0.155E+01 0.395E-05 -.500E-04 -.404E-04
0.117E+03 0.235E+02 -.205E+02 -.117E+03 -.263E+02 0.222E+02 0.146E+00 0.281E+01 -.172E+01 0.116E-03 -.138E-03 0.424E-04
-.183E+02 -.160E+03 0.240E+02 0.198E+02 0.162E+03 -.255E+02 -.155E+01 -.230E+01 0.143E+01 0.333E-03 -.130E-03 0.156E-03
-.509E+02 0.102E+03 0.775E+02 0.524E+02 -.102E+03 -.782E+02 -.131E+01 0.171E+00 0.768E+00 -.306E-03 0.129E-03 0.798E-04
0.181E+02 0.163E+03 -.793E+02 -.184E+02 -.165E+03 0.804E+02 0.197E+00 0.214E+01 -.121E+01 -.242E-04 0.238E-03 -.571E-04
-.472E+02 -.510E+02 -.450E+02 0.453E+02 0.542E+02 0.465E+02 0.191E+01 -.318E+01 -.156E+01 -.676E-04 0.804E-04 -.257E-03
-.418E+02 -.913E+02 -.546E+02 0.401E+02 0.908E+02 0.573E+02 0.176E+01 0.467E+00 -.265E+01 -.126E-03 -.924E-04 0.226E-04
-.210E+03 0.104E+03 0.512E+02 0.212E+03 -.106E+03 -.527E+02 -.210E+01 0.212E+01 0.141E+01 0.208E-03 0.108E-03 -.171E-03
0.499E+02 0.103E+03 0.888E+02 -.518E+02 -.103E+03 -.905E+02 0.184E+01 0.355E+00 0.150E+01 -.788E-04 -.136E-03 -.170E-03
0.732E+02 0.113E+03 -.101E+03 -.745E+02 -.113E+03 0.103E+03 0.133E+01 0.815E-01 -.204E+01 -.343E-03 -.857E-04 -.202E-03
-.826E+02 -.612E+02 0.263E+03 0.118E+03 0.575E+02 -.274E+03 -.358E+02 0.375E+01 0.107E+02 0.129E-03 -.716E-04 0.453E-04
0.808E+02 -.575E+02 -.104E+03 -.878E+02 0.548E+02 0.122E+03 0.690E+01 0.267E+01 -.176E+02 0.296E-03 -.705E-04 0.110E-03
0.661E+02 -.113E+03 0.243E+03 -.322E+02 0.104E+03 -.242E+03 -.339E+02 0.846E+01 -.159E+01 -.100E-04 -.126E-03 -.143E-04
0.236E+03 -.228E+03 -.533E+02 -.220E+03 0.261E+03 0.451E+02 -.159E+02 -.331E+02 0.822E+01 -.578E-04 -.294E-03 0.181E-03
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-.858E+02 -.119E+03 0.252E+03 0.749E+02 0.860E+02 -.258E+03 0.110E+02 0.329E+02 0.548E+01 -.759E-05 0.133E-04 -.990E-04
-.310E+03 -.174E+03 -.257E+02 0.337E+03 0.161E+03 0.211E+01 -.265E+02 0.137E+02 0.235E+02 -.198E-03 -.246E-04 0.150E-03
-.140E+01 0.547E+02 -.123E+02 0.108E+01 -.562E+02 0.134E+02 0.230E+00 0.136E+01 -.103E+01 -.955E-05 0.760E-04 0.742E-04
0.986E+02 0.419E+02 -.205E+03 -.975E+02 -.573E+02 0.208E+03 -.103E+01 0.154E+02 -.344E+01 0.232E-04 0.203E-04 -.628E-04
0.130E+02 -.132E+03 0.852E+02 -.297E+02 0.135E+03 -.945E+02 0.173E+02 -.299E+01 0.924E+01 -.337E-03 -.102E-04 -.364E-04
-.436E+02 0.130E+03 0.110E+01 0.427E+02 -.131E+03 -.679E+00 0.984E+00 0.705E+00 -.375E+00 -.382E-04 -.211E-04 -.186E-03
-.719E+02 0.805E+02 -.212E+03 0.593E+02 -.856E+02 0.217E+03 0.129E+02 0.526E+01 -.502E+01 0.137E-03 0.654E-04 -.751E-04
-.732E+02 0.184E+03 0.102E+03 0.590E+02 -.185E+03 -.108E+03 0.141E+02 0.140E+01 0.628E+01 -.298E-04 -.456E-04 -.737E-04
0.443E+02 0.277E+02 -.719E+02 -.459E+02 -.304E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 0.517E-05 0.505E-05 0.150E-04
0.933E+01 -.740E+02 -.426E+02 -.819E+01 0.788E+02 0.443E+02 -.115E+01 -.485E+01 -.177E+01 0.438E-05 -.234E-04 0.195E-04
0.453E+02 -.478E+02 0.774E+02 -.514E+02 0.513E+02 -.813E+02 0.608E+01 -.350E+01 0.393E+01 0.402E-04 -.244E-04 0.110E-04
0.269E+02 0.634E+02 -.495E+02 -.277E+02 -.658E+02 0.543E+02 0.724E+00 0.232E+01 -.481E+01 0.247E-04 -.204E-05 0.938E-05
-.358E+02 0.602E+02 0.338E+02 0.404E+02 -.622E+02 -.358E+02 -.465E+01 0.191E+01 0.196E+01 0.203E-04 -.629E-05 0.143E-04
0.498E+02 0.582E+02 0.412E+02 -.536E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.328E+01 0.192E-04 -.699E-05 0.353E-05
0.720E+02 0.141E+02 0.469E+02 -.759E+02 -.136E+02 -.505E+02 0.388E+01 -.578E+00 0.366E+01 -.757E-05 0.484E-05 -.152E-04
0.569E+02 0.404E+02 -.475E+02 -.592E+02 -.422E+02 0.520E+02 0.228E+01 0.176E+01 -.450E+01 -.403E-05 0.271E-05 0.357E-04
0.336E+01 0.678E+02 0.277E+02 -.126E+00 -.718E+02 -.294E+02 -.324E+01 0.395E+01 0.175E+01 0.229E-04 -.113E-04 -.702E-05
0.649E+02 -.601E+02 0.930E+02 -.695E+02 0.641E+02 -.987E+02 0.460E+01 -.399E+01 0.563E+01 -.248E-05 -.104E-04 -.245E-04
0.113E+03 0.433E+00 -.449E+02 -.121E+03 -.232E+01 0.482E+02 0.737E+01 0.187E+01 -.335E+01 -.106E-03 -.558E-04 0.776E-04
-.103E+02 -.347E+02 0.494E+02 0.113E+02 0.356E+02 -.523E+02 -.106E+01 -.881E+00 0.287E+01 0.322E-04 -.183E-04 0.416E-04
0.919E+01 -.629E+02 -.278E+02 -.923E+01 0.654E+02 0.297E+02 0.490E-01 -.245E+01 -.189E+01 0.305E-04 -.418E-04 0.114E-04
-.120E+02 0.390E+02 -.928E+01 0.135E+02 -.409E+02 0.108E+02 -.154E+01 0.196E+01 -.165E+01 -.845E-04 0.319E-04 -.174E-04
-.627E+01 0.248E+02 0.568E+02 0.639E+01 -.257E+02 -.599E+02 -.221E+00 0.804E+00 0.301E+01 -.361E-04 0.249E-04 0.316E-04
0.267E+02 0.602E+02 -.189E+01 -.286E+02 -.622E+02 0.663E+00 0.193E+01 0.204E+01 0.127E+01 0.231E-04 0.335E-04 0.752E-05
-.160E+02 0.439E+02 -.321E+02 0.185E+02 -.453E+02 0.333E+02 -.249E+01 0.145E+01 -.121E+01 -.510E-04 0.430E-04 -.362E-04
0.865E+02 -.194E+02 -.261E+02 -.933E+02 0.216E+02 0.249E+02 0.674E+01 -.227E+01 0.117E+01 0.879E-04 -.200E-04 0.107E-04
-.182E+02 -.437E+02 -.787E+02 0.216E+02 0.480E+02 0.834E+02 -.338E+01 -.426E+01 -.470E+01 -.424E-04 -.384E-04 -.739E-04
-.471E+02 -.328E+02 0.615E+02 0.523E+02 0.343E+02 -.652E+02 -.554E+01 -.155E+01 0.381E+01 -.843E-04 -.772E-05 0.150E-04
0.255E+01 -.557E+02 -.603E+02 -.182E+01 0.588E+02 0.668E+02 -.759E+00 -.310E+01 -.640E+01 -.623E-04 -.333E-04 -.569E-04
-.208E+02 -.107E+02 -.860E+02 0.202E+02 0.108E+02 0.912E+02 0.724E+00 -.399E-01 -.522E+01 -.818E-05 0.250E-04 0.181E-04
-.951E+02 0.158E+02 -.735E+01 0.100E+03 -.176E+02 0.654E+01 -.494E+01 0.180E+01 0.848E+00 0.558E-06 0.680E-05 -.870E-05
-.386E+02 -.610E+02 0.773E+02 0.417E+02 0.676E+02 -.803E+02 -.317E+01 -.664E+01 0.312E+01 -.818E-04 -.149E-03 0.180E-04
0.132E+02 -.639E+01 -.833E+02 -.133E+02 0.558E+01 0.886E+02 0.174E+00 0.868E+00 -.533E+01 -.397E-04 0.337E-04 0.109E-04
0.376E+02 0.282E+02 0.294E+01 -.407E+02 -.323E+02 -.517E+01 0.269E+01 0.410E+01 0.231E+01 -.560E-04 0.231E-04 -.227E-04
0.420E+02 -.647E+02 -.865E+01 -.445E+02 0.693E+02 0.753E+01 0.245E+01 -.462E+01 0.115E+01 -.392E-04 0.812E-05 -.251E-05
0.109E+02 -.822E+02 0.141E+02 -.111E+02 0.871E+02 -.162E+02 0.182E+00 -.492E+01 0.214E+01 -.994E-05 -.836E-05 0.632E-05
0.387E+01 -.359E+02 -.735E+02 -.363E+01 0.365E+02 0.788E+02 -.221E+00 -.562E+00 -.532E+01 -.772E-05 -.949E-05 0.567E-04
0.618E+02 -.155E+02 -.245E+00 -.665E+02 0.132E+02 -.862E+00 0.475E+01 0.231E+01 0.110E+01 -.339E-04 -.244E-04 0.615E-05
-.360E+02 -.887E+02 0.873E+02 0.380E+02 0.950E+02 -.924E+02 -.205E+01 -.625E+01 0.507E+01 0.352E-05 0.130E-04 -.522E-04
-.375E+02 -.901E+02 -.717E+02 0.378E+02 0.962E+02 0.775E+02 -.317E+00 -.602E+01 -.576E+01 -.193E-04 0.661E-04 0.107E-03
-.472E+02 0.151E+02 0.516E+02 0.479E+02 -.152E+02 -.545E+02 -.707E+00 0.145E+00 0.296E+01 0.356E-04 0.172E-04 -.384E-04
-.721E+02 0.259E+02 -.191E+02 0.746E+02 -.267E+02 0.208E+02 -.244E+01 0.825E+00 -.171E+01 0.590E-04 -.689E-06 -.297E-04
0.365E+02 0.449E+02 0.249E+00 -.392E+02 -.463E+02 0.741E+00 0.264E+01 0.133E+01 -.979E+00 -.557E-04 -.239E-04 -.131E-04
0.595E+01 0.188E+01 0.530E+02 -.648E+01 -.137E+00 -.554E+02 0.543E+00 -.178E+01 0.247E+01 -.223E-04 0.117E-04 -.379E-04
0.353E+02 -.201E+01 -.292E+02 -.376E+02 0.404E+01 0.294E+02 0.233E+01 -.202E+01 -.251E+00 -.931E-04 0.314E-04 -.284E-04
0.173E+02 0.580E+02 -.254E+02 -.184E+02 -.608E+02 0.258E+02 0.107E+01 0.285E+01 -.408E+00 -.520E-04 -.499E-04 -.306E-04
-.285E+02 -.570E+02 -.564E+02 0.297E+02 0.635E+02 0.581E+02 -.124E+01 -.674E+01 -.174E+01 0.402E-04 0.208E-03 0.480E-04
-.759E+02 0.572E+02 -.459E+02 0.812E+02 -.611E+02 0.474E+02 -.554E+01 0.405E+01 -.157E+01 0.174E-03 -.111E-03 0.299E-04
-.710E+02 0.114E+02 0.649E+02 0.763E+02 -.984E+01 -.697E+02 -.520E+01 -.159E+01 0.478E+01 -.283E-04 -.235E-05 0.306E-04
-.354E+02 0.836E+02 -.329E+02 0.374E+02 -.891E+02 0.372E+02 -.195E+01 0.542E+01 -.433E+01 -.161E-04 0.422E-04 -.348E-04
-----------------------------------------------------------------------------------------------
0.334E+02 -.549E+02 -.332E+02 0.206E-12 0.000E+00 -.142E-12 -.334E+02 0.549E+02 0.332E+02 -.959E-03 -.462E-03 -.777E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40112 10.54554 4.84330 0.000910 -0.014205 -0.002912
7.95722 7.93805 4.11750 -0.007534 -0.021357 0.006494
4.05377 9.11712 3.36578 -0.003309 -0.002484 -0.001540
19.45531 12.78862 7.34055 0.110663 0.012064 0.020351
16.62413 11.64287 7.48119 -0.187787 -0.180719 -0.132598
17.91083 15.51708 7.34077 0.019070 -0.015955 -0.015879
8.01534 9.80139 4.21963 0.057651 0.002565 0.013483
5.00098 10.71071 3.63005 -0.010671 -0.003034 0.015894
10.75486 10.79101 5.36279 -0.028497 0.017227 -0.069270
13.38011 9.47745 5.30794 0.182000 0.093404 0.152320
11.18574 8.44139 7.23455 -0.007681 -0.036974 -0.093271
18.27833 11.51470 6.66228 -0.003649 0.030912 -0.124655
19.34458 14.51507 6.66518 0.006147 0.003919 0.002930
19.13532 8.44314 6.57475 0.062449 -0.010412 -0.088501
17.18876 6.41341 5.51821 -0.095825 0.033480 -0.167652
17.02463 7.33321 8.43345 0.057526 -0.123946 0.057600
8.39207 10.44706 2.74513 0.008027 0.005920 -0.011642
9.21064 10.21682 5.28552 -0.119710 -0.014469 -0.014089
5.72978 11.23608 2.21701 -0.005493 0.010999 -0.027636
3.93896 11.92566 4.04556 -0.035092 0.036568 0.008534
18.10900 11.67606 5.01792 0.044796 0.033817 0.109320
18.83642 10.00350 6.98912 0.077800 -0.025585 0.037937
19.20746 14.29087 5.00968 0.021877 0.016701 0.018173
20.76996 15.34517 6.89752 0.014964 0.030828 -0.048551
11.78130 9.51999 5.98204 -0.090695 -0.070537 0.000668
10.31269 9.19935 8.51464 0.032330 -0.001180 -0.010145
13.90451 11.13196 5.30155 0.577240 -0.000859 -0.126533
17.77318 7.39963 6.84190 0.023181 0.066974 0.045545
18.08975 7.70812 9.72918 0.276124 0.116580 0.187460
18.22642 5.15487 4.94398 -0.103250 0.066748 0.062646
6.05275 9.97330 5.72030 -0.002038 0.009490 0.008458
6.63988 11.56212 5.20362 -0.008382 -0.003356 -0.001738
7.63469 10.86749 2.28684 -0.002665 -0.010941 0.005386
7.80099 7.47384 5.10209 -0.011451 -0.000103 0.024572
8.90774 7.55448 3.71686 0.003542 0.005659 -0.011329
7.15353 7.60023 3.44555 -0.000343 -0.005870 -0.005168
3.25837 9.24652 2.61527 0.005803 -0.012381 0.004126
3.58558 8.76679 4.29981 0.007420 0.003786 -0.014985
4.72213 8.31757 3.01203 -0.009438 -0.002472 -0.000868
5.17061 11.69599 1.57058 0.007755 -0.007223 0.012655
3.08649 11.67787 4.43375 0.004269 -0.013546 0.000143
11.24689 11.18842 4.01758 -0.039368 -0.001067 -0.034009
10.72755 11.96504 6.28045 0.003115 0.012067 0.030516
14.15746 8.49068 6.13707 -0.014035 0.077669 -0.082675
13.47873 9.08486 3.87774 -0.103576 -0.147670 -0.115573
10.24519 7.45675 6.62560 -0.006736 -0.012837 0.042376
12.37814 7.76002 7.81291 -0.015071 0.009842 0.013091
9.36708 9.53214 8.34337 -0.035484 0.002252 -0.005869
10.79224 9.81424 9.16820 0.010066 0.004304 0.013844
14.74211 11.35225 4.74174 -0.360188 -0.055788 0.104225
14.02408 11.56106 6.21747 -0.035401 0.096722 0.090988
19.29861 12.80531 8.43217 0.108373 0.042420 0.030276
20.47810 12.42258 7.15750 0.114185 0.063655 0.038025
18.50730 12.49850 4.65814 -0.069918 -0.049475 0.058956
16.60265 11.47294 8.56667 0.131798 0.060101 -0.018077
16.07441 10.81640 7.00935 -0.372922 0.025963 0.076506
16.12354 12.59256 7.24389 -0.064894 -0.028863 0.036628
17.88617 16.52510 6.89797 0.009592 -0.002840 0.006644
17.97142 15.62878 8.43508 0.011825 0.003014 -0.011218
16.94760 15.03570 7.11373 0.012781 -0.013258 -0.004898
19.44866 15.03600 4.43707 -0.001698 0.006011 -0.012409
20.77798 16.03892 7.57256 0.014697 0.057673 0.033437
19.47733 8.34575 5.11827 -0.008021 -0.013166 0.062717
20.31225 8.04016 7.39577 0.003319 -0.039221 -0.000553
15.93265 5.78005 6.01077 0.002765 -0.010338 0.011232
16.93989 7.27510 4.32386 0.012972 -0.032185 0.043955
15.91074 8.31689 8.54880 -0.024927 0.018399 -0.035703
16.51792 5.93824 8.61666 0.007904 0.057400 -0.027096
18.27900 8.68354 9.96955 -0.050332 -0.229490 -0.056323
18.90175 7.12406 9.94434 -0.216423 0.142968 -0.078487
18.96561 5.38206 4.28645 0.078638 0.011072 -0.070595
18.51136 4.39988 5.56100 0.028934 -0.075368 0.034338
-----------------------------------------------------------------------------------
total drift: -0.004147 -0.002767 0.005816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3960208184 eV
energy without entropy= -383.4460855244 energy(sigma->0) = -383.41270905
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.673 1.502 0.013 2.188
5 0.673 1.514 0.017 2.205
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.333 1.961
8 0.672 0.960 0.319 1.951
9 0.679 0.963 0.268 1.910
10 0.681 0.987 0.238 1.906
11 0.679 0.981 0.235 1.895
12 0.668 0.972 0.342 1.981
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.275 1.913
15 0.679 0.981 0.236 1.897
16 0.680 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.945 0.010 4.199
22 1.234 2.981 0.004 4.219
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.011 4.201
25 0.974 2.199 0.006 3.178
26 0.964 2.234 0.014 3.212
27 0.974 2.213 0.015 3.201
28 0.975 2.196 0.006 3.177
29 0.960 2.236 0.014 3.210
30 0.965 2.233 0.014 3.212
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 0.155
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 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.158 0.004 0.000 0.161
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 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 0.153
68 0.151 0.001 0.000 0.152
69 0.159 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.04 91.95
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 703.486
User time (sec): 633.623
System time (sec): 69.863
Elapsed time (sec): 704.373
Maximum memory used (kb): 1304748.
Average memory used (kb): N/A
Minor page faults: 372584
Major page faults: 0
Voluntary context switches: 12665