iterations/neb0_image01_iter56_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 09:47:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.257 0.492 0.263- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.537 0.224- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.50 18 1.65 25 1.74
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.421 0.456- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.48 65 1.50 30 1.72 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.77
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.598 0.253- 41 0.96 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.639 0.499 0.485- 14 1.64 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 9 1.74 10 1.74 11 1.75
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.77
29 0.613 0.383 0.667- 69 1.01 70 1.02 16 1.72
30 0.618 0.257 0.348- 72 1.01 71 1.02 15 1.72
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.96
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.50
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.01
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.541 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.523- 24 0.97
63 0.660 0.415 0.360- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.50
66 0.575 0.362 0.306- 15 1.48
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.01
70 0.641 0.355 0.681- 29 1.02
71 0.643 0.267 0.302- 30 1.02
72 0.627 0.218 0.388- 30 1.01
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)
0.202777500 0.529210140 0.305049080
0.254234780 0.398497800 0.257079090
0.124080420 0.458096390 0.207028340
0.657745590 0.637375480 0.507090080
0.561015540 0.578761640 0.508985980
0.607599790 0.774280780 0.506190750
0.256562220 0.491616280 0.263279260
0.155903000 0.537419980 0.224463450
0.348071620 0.540960240 0.339921670
0.437247270 0.476820390 0.341066620
0.362448480 0.424464380 0.464005220
0.618348030 0.573046060 0.459966120
0.655355710 0.724027750 0.461749600
0.648736870 0.420700450 0.456348070
0.583578720 0.319435620 0.384876410
0.578371640 0.363989090 0.580274680
0.268733380 0.523582030 0.164753790
0.296852080 0.511781070 0.333332550
0.180066840 0.563191640 0.129660910
0.120696500 0.598493440 0.253281070
0.615980950 0.580926540 0.350358920
0.638571650 0.498576520 0.484562530
0.652492850 0.712199150 0.351242160
0.702636240 0.766349650 0.477330310
0.382936320 0.478906560 0.382076280
0.332957200 0.461510080 0.549623280
0.459800440 0.556078220 0.347151350
0.603253140 0.368521480 0.473800620
0.613413920 0.383473330 0.667495150
0.618133850 0.256522520 0.347654750
0.190996860 0.501087200 0.363714690
0.210666440 0.580144740 0.328684690
0.243566110 0.545187630 0.134756860
0.248982240 0.375312750 0.322849800
0.285949640 0.379139680 0.230359050
0.227437130 0.381544210 0.212245890
0.097689940 0.464744030 0.156919710
0.108379880 0.440749800 0.269195980
0.146170550 0.417889810 0.183475100
0.161535380 0.586897940 0.087288900
0.092352020 0.585620340 0.278032920
0.364732560 0.561837650 0.250246370
0.346474330 0.600141600 0.400970440
0.461053710 0.423613350 0.392998390
0.439170160 0.459619050 0.244348340
0.331081280 0.375109870 0.423311280
0.401948050 0.389804980 0.503376930
0.301231950 0.477706360 0.537894400
0.348511500 0.492643890 0.593183640
0.482260470 0.571280760 0.301232980
0.465622950 0.578757100 0.407150070
0.653950770 0.638981550 0.580306830
0.691817170 0.619002880 0.493973450
0.628331080 0.623076770 0.327899210
0.560714220 0.569391380 0.581257320
0.539024090 0.541499580 0.477416650
0.546304620 0.628529760 0.497346400
0.606759940 0.824688610 0.477296230
0.610050890 0.779606820 0.579028300
0.575450230 0.750214340 0.491929180
0.659754670 0.750023330 0.313235310
0.703010990 0.800525570 0.523367360
0.660202300 0.415494390 0.359674950
0.687821580 0.399687410 0.511208510
0.541557770 0.287824550 0.418207080
0.575382720 0.362207880 0.305632760
0.540759400 0.412518200 0.586759210
0.561954150 0.294243350 0.591437370
0.619904860 0.432117370 0.681256860
0.640620410 0.354719390 0.680647190
0.642504460 0.267262070 0.302451310
0.627385840 0.218040510 0.387542290
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)
0.20277750 0.52921014 0.30504908
0.25423478 0.39849780 0.25707909
0.12408042 0.45809639 0.20702834
0.65774559 0.63737548 0.50709008
0.56101554 0.57876164 0.50898598
0.60759979 0.77428078 0.50619075
0.25656222 0.49161628 0.26327926
0.15590300 0.53741998 0.22446345
0.34807162 0.54096024 0.33992167
0.43724727 0.47682039 0.34106662
0.36244848 0.42446438 0.46400522
0.61834803 0.57304606 0.45996612
0.65535571 0.72402775 0.46174960
0.64873687 0.42070045 0.45634807
0.58357872 0.31943562 0.38487641
0.57837164 0.36398909 0.58027468
0.26873338 0.52358203 0.16475379
0.29685208 0.51178107 0.33333255
0.18006684 0.56319164 0.12966091
0.12069650 0.59849344 0.25328107
0.61598095 0.58092654 0.35035892
0.63857165 0.49857652 0.48456253
0.65249285 0.71219915 0.35124216
0.70263624 0.76634965 0.47733031
0.38293632 0.47890656 0.38207628
0.33295720 0.46151008 0.54962328
0.45980044 0.55607822 0.34715135
0.60325314 0.36852148 0.47380062
0.61341392 0.38347333 0.66749515
0.61813385 0.25652252 0.34765475
0.19099686 0.50108720 0.36371469
0.21066644 0.58014474 0.32868469
0.24356611 0.54518763 0.13475686
0.24898224 0.37531275 0.32284980
0.28594964 0.37913968 0.23035905
0.22743713 0.38154421 0.21224589
0.09768994 0.46474403 0.15691971
0.10837988 0.44074980 0.26919598
0.14617055 0.41788981 0.18347510
0.16153538 0.58689794 0.08728890
0.09235202 0.58562034 0.27803292
0.36473256 0.56183765 0.25024637
0.34647433 0.60014160 0.40097044
0.46105371 0.42361335 0.39299839
0.43917016 0.45961905 0.24434834
0.33108128 0.37510987 0.42331128
0.40194805 0.38980498 0.50337693
0.30123195 0.47770636 0.53789440
0.34851150 0.49264389 0.59318364
0.48226047 0.57128076 0.30123298
0.46562295 0.57875710 0.40715007
0.65395077 0.63898155 0.58030683
0.69181717 0.61900288 0.49397345
0.62833108 0.62307677 0.32789921
0.56071422 0.56939138 0.58125732
0.53902409 0.54149958 0.47741665
0.54630462 0.62852976 0.49734640
0.60675994 0.82468861 0.47729623
0.61005089 0.77960682 0.57902830
0.57545023 0.75021434 0.49192918
0.65975467 0.75002333 0.31323531
0.70301099 0.80052557 0.52336736
0.66020230 0.41549439 0.35967495
0.68782158 0.39968741 0.51120851
0.54155777 0.28782455 0.41820708
0.57538272 0.36220788 0.30563276
0.54075940 0.41251820 0.58675921
0.56195415 0.29424335 0.59143737
0.61990486 0.43211737 0.68125686
0.64062041 0.35471939 0.68064719
0.64250446 0.26726207 0.30245131
0.62738584 0.21804051 0.38754229
position of ions in cartesian coordinates (Angst):
6.08332500 10.58420280 4.57573620
7.62704340 7.96995600 3.85618635
3.72241260 9.16192780 3.10542510
19.73236770 12.74750960 7.60635120
16.83046620 11.57523280 7.63478970
18.22799370 15.48561560 7.59286125
7.69686660 9.83232560 3.94918890
4.67709000 10.74839960 3.36695175
10.44214860 10.81920480 5.09882505
13.11741810 9.53640780 5.11599930
10.87345440 8.48928760 6.96007830
18.55044090 11.46092120 6.89949180
19.66067130 14.48055500 6.92624400
19.46210610 8.41400900 6.84522105
17.50736160 6.38871240 5.77314615
17.35114920 7.27978180 8.70412020
8.06200140 10.47164060 2.47130685
8.90556240 10.23562140 4.99998825
5.40200520 11.26383280 1.94491365
3.62089500 11.96986880 3.79921605
18.47942850 11.61853080 5.25538380
19.15714950 9.97153040 7.26843795
19.57478550 14.24398300 5.26863240
21.07908720 15.32699300 7.15995465
11.48808960 9.57813120 5.73114420
9.98871600 9.23020160 8.24434920
13.79401320 11.12156440 5.20727025
18.09759420 7.37042960 7.10700930
18.40241760 7.66946660 10.01242725
18.54401550 5.13045040 5.21482125
5.72990580 10.02174400 5.45572035
6.31999320 11.60289480 4.93027035
7.30698330 10.90375260 2.02135290
7.46946720 7.50625500 4.84274700
8.57848920 7.58279360 3.45538575
6.82311390 7.63088420 3.18368835
2.93069820 9.29488060 2.35379565
3.25139640 8.81499600 4.03793970
4.38511650 8.35779620 2.75212650
4.84606140 11.73795880 1.30933350
2.77056060 11.71240680 4.17049380
10.94197680 11.23675300 3.75369555
10.39422990 12.00283200 6.01455660
13.83161130 8.47226700 5.89497585
13.17510480 9.19238100 3.66522510
9.93243840 7.50219740 6.34966920
12.05844150 7.79609960 7.55065395
9.03695850 9.55412720 8.06841600
10.45534500 9.85287780 8.89775460
14.46781410 11.42561520 4.51849470
13.96868850 11.57514200 6.10725105
19.61852310 12.77963100 8.70460245
20.75451510 12.38005760 7.40960175
18.84993240 12.46153540 4.91848815
16.82142660 11.38782760 8.71885980
16.17072270 10.82999160 7.16124975
16.38913860 12.57059520 7.46019600
18.20279820 16.49377220 7.15944345
18.30152670 15.59213640 8.68542450
17.26350690 15.00428680 7.37893770
19.79264010 15.00046660 4.69852965
21.09032970 16.01051140 7.85051040
19.80606900 8.30988780 5.39512425
20.63464740 7.99374820 7.66812765
16.24673310 5.75649100 6.27310620
17.26148160 7.24415760 4.58449140
16.22278200 8.25036400 8.80138815
16.85862450 5.88486700 8.87156055
18.59714580 8.64234740 10.21885290
19.21861230 7.09438780 10.20970785
19.27513380 5.34524140 4.53676965
18.82157520 4.36081020 5.81313435
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2384
Maximum index for augmentation-charges 1418 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447835E+04 (-0.4419350E+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 = 13788.13362126
-Hartree energ DENC = -19306.25243978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72943492
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01858338
eigenvalues EBANDS = -1103.64422795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.83492401 eV
energy without entropy = 1447.81634063 energy(sigma->0) = 1447.82872955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220090E+04 (-0.1143023E+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 = 13788.13362126
-Hartree energ DENC = -19306.25243978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72943492
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01657768
eigenvalues EBANDS = -2323.73234863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.74479763 eV
energy without entropy = 227.72821995 energy(sigma->0) = 227.73927173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5907312E+03 (-0.5873407E+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 = 13788.13362126
-Hartree energ DENC = -19306.25243978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72943492
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02727451
eigenvalues EBANDS = -2914.47425539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.98641230 eV
energy without entropy = -363.01368681 energy(sigma->0) = -362.99550381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7053808E+02 (-0.7027228E+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 = 13788.13362126
-Hartree energ DENC = -19306.25243978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72943492
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03894506
eigenvalues EBANDS = -2985.02400710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52449346 eV
energy without entropy = -433.56343852 energy(sigma->0) = -433.53747514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1582435E+01 (-0.1580054E+01)
number of electron 184.0000049 magnetization
augmentation part 8.2904381 magnetization
Broyden mixing:
rms(total) = 0.42628E+01 rms(broyden)= 0.42603E+01
rms(prec ) = 0.44230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -19306.25243978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72943492
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03896266
eigenvalues EBANDS = -2986.60645974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10692850 eV
energy without entropy = -435.14589116 energy(sigma->0) = -435.11991605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4601993E+02 (-0.1482504E+02)
number of electron 184.0000037 magnetization
augmentation part 6.3964870 magnetization
Broyden mixing:
rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -19735.13546707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06086173
PAW double counting = 10124.60872947 -9979.11923261
entropy T*S EENTRO = 0.04968022
eigenvalues EBANDS = -2531.92689262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08699401 eV
energy without entropy = -389.13667423 energy(sigma->0) = -389.10355408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464117E+01 (-0.1351779E+01)
number of electron 184.0000034 magnetization
augmentation part 6.1018936 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2848 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -19877.82276659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28640539
PAW double counting = 15025.03540898 -14880.26751096
entropy T*S EENTRO = 0.02957190
eigenvalues EBANDS = -2393.25931224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62287667 eV
energy without entropy = -385.65244856 energy(sigma->0) = -385.63273396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1468601E+01 (-0.2287700E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1981434 magnetization
Broyden mixing:
rms(total) = 0.43641E+00 rms(broyden)= 0.43634E+00
rms(prec ) = 0.45585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.2687 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -19950.44866098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24835754
PAW double counting = 17221.33519280 -17076.77549688
entropy T*S EENTRO = 0.03455410
eigenvalues EBANDS = -2322.92354903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15427559 eV
energy without entropy = -384.18882969 energy(sigma->0) = -384.16579362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5506489E+00 (-0.1623761E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1717742 magnetization
Broyden mixing:
rms(total) = 0.12611E+00 rms(broyden)= 0.12598E+00
rms(prec ) = 0.14437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.2942 1.0974 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20033.12164271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45570330
PAW double counting = 18913.87149361 -18769.62024471
entropy T*S EENTRO = 0.01564585
eigenvalues EBANDS = -2243.57990883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60362664 eV
energy without entropy = -383.61927249 energy(sigma->0) = -383.60884192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7873619E-01 (-0.1520474E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1619373 magnetization
Broyden mixing:
rms(total) = 0.10450E+00 rms(broyden)= 0.10445E+00
rms(prec ) = 0.12201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
2.2478 1.2216 0.9161 1.0030 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20050.65310918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92713736
PAW double counting = 18985.33121522 -18841.05219549
entropy T*S EENTRO = 0.03971405
eigenvalues EBANDS = -2226.49297927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52489045 eV
energy without entropy = -383.56460450 energy(sigma->0) = -383.53812847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1761528E-01 (-0.4892398E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1618065 magnetization
Broyden mixing:
rms(total) = 0.75603E-01 rms(broyden)= 0.75456E-01
rms(prec ) = 0.90328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
2.2817 1.2708 0.9456 0.9456 0.8046 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20063.51152143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13080931
PAW double counting = 18974.66289613 -18830.33122849
entropy T*S EENTRO = 0.03307126
eigenvalues EBANDS = -2213.86662881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50727518 eV
energy without entropy = -383.54034644 energy(sigma->0) = -383.51829893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2475203E-01 (-0.3958469E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1596112 magnetization
Broyden mixing:
rms(total) = 0.73377E-01 rms(broyden)= 0.73315E-01
rms(prec ) = 0.87487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
2.1003 1.7924 1.0705 1.0705 0.7426 0.7406 0.7406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20072.99355641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34967743
PAW double counting = 18999.38474648 -18855.03667772
entropy T*S EENTRO = 0.04388224
eigenvalues EBANDS = -2204.60592203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48252315 eV
energy without entropy = -383.52640539 energy(sigma->0) = -383.49715056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1626780E-01 (-0.8930670E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1547811 magnetization
Broyden mixing:
rms(total) = 0.55304E-01 rms(broyden)= 0.55125E-01
rms(prec ) = 0.67789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.2110 2.2110 1.1413 1.1413 0.9454 0.7621 0.7621 0.4672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20084.55894079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53520558
PAW double counting = 18974.44286823 -18830.05974256
entropy T*S EENTRO = 0.04721598
eigenvalues EBANDS = -2193.24818865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46625535 eV
energy without entropy = -383.51347133 energy(sigma->0) = -383.48199401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5121169E-02 (-0.1023464E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1534015 magnetization
Broyden mixing:
rms(total) = 0.80055E-01 rms(broyden)= 0.79839E-01
rms(prec ) = 0.91424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
2.4224 2.4224 1.1109 1.1109 0.9280 0.9280 0.6661 0.6661 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20098.77512056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76293525
PAW double counting = 18961.21475772 -18816.79700234
entropy T*S EENTRO = 0.05318649
eigenvalues EBANDS = -2179.29521760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46113418 eV
energy without entropy = -383.51432067 energy(sigma->0) = -383.47886301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.8594851E-02 (-0.1148780E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1546159 magnetization
Broyden mixing:
rms(total) = 0.39863E-01 rms(broyden)= 0.39480E-01
rms(prec ) = 0.48474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
2.6180 2.6180 1.1245 1.1245 0.9587 0.9587 0.6781 0.6781 0.4398 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20107.32007411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89604163
PAW double counting = 18958.46888035 -18814.03603697
entropy T*S EENTRO = 0.05107762
eigenvalues EBANDS = -2170.88775472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45253933 eV
energy without entropy = -383.50361695 energy(sigma->0) = -383.46956521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6550098E-03 (-0.7679085E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1530387 magnetization
Broyden mixing:
rms(total) = 0.16161E-01 rms(broyden)= 0.16115E-01
rms(prec ) = 0.23776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
3.0027 2.6148 1.1097 1.1097 1.0048 0.9578 0.9578 0.6723 0.6723 0.4481
0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20115.40958719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00065504
PAW double counting = 18947.02735955 -18802.58230388
entropy T*S EENTRO = 0.04984160
eigenvalues EBANDS = -2162.91448631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45319434 eV
energy without entropy = -383.50303594 energy(sigma->0) = -383.46980821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7163086E-02 (-0.1064344E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1512873 magnetization
Broyden mixing:
rms(total) = 0.25952E-01 rms(broyden)= 0.25882E-01
rms(prec ) = 0.30947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
3.1617 2.5776 1.1211 1.1211 1.0881 1.0881 0.9084 0.7084 0.7084 0.5179
0.4963 0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20123.63526495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08093359
PAW double counting = 18928.15337941 -18783.69811664
entropy T*S EENTRO = 0.04895204
eigenvalues EBANDS = -2154.78556772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46035743 eV
energy without entropy = -383.50930947 energy(sigma->0) = -383.47667477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3535364E-02 (-0.4049386E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1513864 magnetization
Broyden mixing:
rms(total) = 0.21710E-01 rms(broyden)= 0.21682E-01
rms(prec ) = 0.26116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
3.8622 2.4865 1.4506 1.1695 1.0847 1.0847 0.6802 0.6802 0.7720 0.7720
0.6504 0.4791 0.4791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20126.18397421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09891424
PAW double counting = 18925.30620619 -18780.84850802
entropy T*S EENTRO = 0.05015418
eigenvalues EBANDS = -2152.26201204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46389279 eV
energy without entropy = -383.51404697 energy(sigma->0) = -383.48061085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9909760E-02 (-0.4791696E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1504715 magnetization
Broyden mixing:
rms(total) = 0.13589E-01 rms(broyden)= 0.13549E-01
rms(prec ) = 0.15989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
3.9753 2.4741 1.7980 1.2361 0.9822 0.9822 0.9796 0.9796 0.6709 0.6709
0.7478 0.4771 0.4771 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20134.39117143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16555504
PAW double counting = 18918.97173202 -18774.51100068
entropy T*S EENTRO = 0.04905887
eigenvalues EBANDS = -2144.13330323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47380255 eV
energy without entropy = -383.52286142 energy(sigma->0) = -383.49015551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5654353E-02 (-0.1076276E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1508416 magnetization
Broyden mixing:
rms(total) = 0.65182E-02 rms(broyden)= 0.64649E-02
rms(prec ) = 0.85836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
4.5381 2.4805 1.9183 1.9183 1.1043 1.1043 0.9870 0.9870 0.6721 0.6721
0.7818 0.7818 0.4721 0.4721 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20136.62437954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17145533
PAW double counting = 18919.38898349 -18774.92858406
entropy T*S EENTRO = 0.04914197
eigenvalues EBANDS = -2141.91140094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47945690 eV
energy without entropy = -383.52859887 energy(sigma->0) = -383.49583756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1087456E-01 (-0.1007799E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1511077 magnetization
Broyden mixing:
rms(total) = 0.67537E-02 rms(broyden)= 0.67418E-02
rms(prec ) = 0.79834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
5.6388 2.6603 2.3460 1.4329 0.6711 0.6711 1.0461 1.0461 1.0742 1.0742
0.8371 0.8371 0.8099 0.4739 0.4739 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20140.46647936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17121519
PAW double counting = 18920.50650353 -18776.04393976
entropy T*S EENTRO = 0.04956346
eigenvalues EBANDS = -2138.08252138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49033147 eV
energy without entropy = -383.53989492 energy(sigma->0) = -383.50685262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3505218E-02 (-0.4046032E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1508923 magnetization
Broyden mixing:
rms(total) = 0.32803E-02 rms(broyden)= 0.32715E-02
rms(prec ) = 0.40059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
6.0286 2.7646 2.4290 1.3441 1.3441 1.0826 1.0577 1.0577 0.8476 0.8476
0.6715 0.6715 0.7434 0.7434 0.4739 0.4739 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20142.20377411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17869168
PAW double counting = 18919.20573493 -18774.74274812
entropy T*S EENTRO = 0.04934716
eigenvalues EBANDS = -2136.35641509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49383668 eV
energy without entropy = -383.54318384 energy(sigma->0) = -383.51028574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2809894E-02 (-0.1320900E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1506550 magnetization
Broyden mixing:
rms(total) = 0.22678E-02 rms(broyden)= 0.22662E-02
rms(prec ) = 0.29067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
6.6835 2.9937 2.3722 1.4875 1.3200 1.3200 1.0300 1.0300 0.6722 0.6722
0.9250 0.9250 0.9159 0.7941 0.7941 0.4739 0.4739 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20142.76576172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17818724
PAW double counting = 18920.94442683 -18776.48175584
entropy T*S EENTRO = 0.04932522
eigenvalues EBANDS = -2135.79639516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49664658 eV
energy without entropy = -383.54597180 energy(sigma->0) = -383.51308832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3151770E-02 (-0.1218948E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1507442 magnetization
Broyden mixing:
rms(total) = 0.38038E-02 rms(broyden)= 0.37989E-02
rms(prec ) = 0.43223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
7.1787 3.3141 2.2844 1.7746 1.7746 1.2171 1.0850 1.0850 0.6715 0.6715
0.8761 0.8761 0.9056 0.9056 0.7549 0.7549 0.4740 0.4740 0.4656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.36359573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17407784
PAW double counting = 18922.48866787 -18778.02526300
entropy T*S EENTRO = 0.04946079
eigenvalues EBANDS = -2135.19847298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49979835 eV
energy without entropy = -383.54925914 energy(sigma->0) = -383.51628528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2501548E-02 (-0.1609173E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1505232 magnetization
Broyden mixing:
rms(total) = 0.15458E-02 rms(broyden)= 0.15225E-02
rms(prec ) = 0.18329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
7.7245 3.8801 2.5038 2.5038 1.3806 1.3806 0.6717 0.6717 0.8905 0.8905
1.0772 1.0772 0.9178 0.9178 0.9566 0.7271 0.7271 0.4742 0.4742 0.4654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.66786964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17104430
PAW double counting = 18923.35466316 -18778.89141481
entropy T*S EENTRO = 0.04933544
eigenvalues EBANDS = -2134.89338520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50229989 eV
energy without entropy = -383.55163534 energy(sigma->0) = -383.51874504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1489283E-02 (-0.1064763E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1504175 magnetization
Broyden mixing:
rms(total) = 0.24127E-02 rms(broyden)= 0.24091E-02
rms(prec ) = 0.26716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
7.8499 4.1548 2.4706 2.4706 1.5518 1.5518 1.0815 1.0815 0.6715 0.6715
0.8755 0.8755 1.0070 1.0070 0.8705 0.7171 0.7171 0.7312 0.4741 0.4741
0.4654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.77370422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16795550
PAW double counting = 18923.61120090 -18779.14777608
entropy T*S EENTRO = 0.04941114
eigenvalues EBANDS = -2134.78620327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50378918 eV
energy without entropy = -383.55320031 energy(sigma->0) = -383.52025956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3451131E-03 (-0.1475788E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1504578 magnetization
Broyden mixing:
rms(total) = 0.14698E-02 rms(broyden)= 0.14685E-02
rms(prec ) = 0.16074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
7.9870 4.4575 2.4648 2.4648 1.6526 1.6526 1.2052 1.2052 0.6716 0.6716
0.8454 0.8454 0.9943 0.9943 0.9290 0.8275 0.8275 0.7355 0.7355 0.4741
0.4741 0.4655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.80333453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16710393
PAW double counting = 18923.25102221 -18778.78772293
entropy T*S EENTRO = 0.04942201
eigenvalues EBANDS = -2134.75595185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50413429 eV
energy without entropy = -383.55355630 energy(sigma->0) = -383.52060829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3311401E-03 (-0.1231196E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1504945 magnetization
Broyden mixing:
rms(total) = 0.56329E-03 rms(broyden)= 0.55705E-03
rms(prec ) = 0.62926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
8.2752 5.0635 2.5915 2.5915 2.1170 1.4564 1.4564 0.6716 0.6716 0.8684
0.8684 1.1392 1.1392 1.0207 1.0207 1.0178 0.7426 0.7426 0.7720 0.7720
0.4741 0.4741 0.4655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.82133711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16633910
PAW double counting = 18922.83834682 -18778.37510857
entropy T*S EENTRO = 0.04939781
eigenvalues EBANDS = -2134.73743034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50446543 eV
energy without entropy = -383.55386324 energy(sigma->0) = -383.52093137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2004924E-03 (-0.1336206E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1505445 magnetization
Broyden mixing:
rms(total) = 0.65465E-03 rms(broyden)= 0.65140E-03
rms(prec ) = 0.72653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
8.2962 5.0764 2.5377 2.5377 2.2578 1.3697 1.3697 1.1776 1.1776 1.1028
1.1028 0.6716 0.6716 0.8659 0.8659 0.9839 0.7828 0.7828 0.7420 0.7420
0.4741 0.4741 0.4654 0.6534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.84837185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16613023
PAW double counting = 18922.86716959 -18778.40388756
entropy T*S EENTRO = 0.04936386
eigenvalues EBANDS = -2134.71039705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50466592 eV
energy without entropy = -383.55402978 energy(sigma->0) = -383.52112054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5558809E-04 (-0.2480151E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1505311 magnetization
Broyden mixing:
rms(total) = 0.32456E-03 rms(broyden)= 0.32423E-03
rms(prec ) = 0.37346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6075
8.5749 5.5438 2.9837 2.6824 2.0601 1.4460 1.4460 1.4885 1.2985 1.2985
0.6716 0.6716 1.0636 1.0636 0.8698 0.8698 0.8707 0.8163 0.8163 0.7571
0.7571 0.4741 0.4741 0.4654 0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.85386722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16617737
PAW double counting = 18922.99857128 -18778.53537351
entropy T*S EENTRO = 0.04938547
eigenvalues EBANDS = -2134.70494176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50472151 eV
energy without entropy = -383.55410698 energy(sigma->0) = -383.52118333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8871588E-04 (-0.2757748E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1505271 magnetization
Broyden mixing:
rms(total) = 0.32050E-03 rms(broyden)= 0.32040E-03
rms(prec ) = 0.36329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6110
8.5439 5.7281 2.9408 2.4968 2.2069 2.2069 1.4407 1.4407 1.1696 1.1696
1.1002 1.1002 0.6716 0.6716 0.8695 0.8695 1.1273 0.8006 0.8006 0.8681
0.7471 0.7471 0.7540 0.4741 0.4741 0.4654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.86079079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16596665
PAW double counting = 18922.89603864 -18778.43284256
entropy T*S EENTRO = 0.04938970
eigenvalues EBANDS = -2134.69789873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50481023 eV
energy without entropy = -383.55419993 energy(sigma->0) = -383.52127346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3274659E-04 (-0.1372789E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1505071 magnetization
Broyden mixing:
rms(total) = 0.19765E-03 rms(broyden)= 0.19546E-03
rms(prec ) = 0.22070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
8.5966 5.9840 3.2697 2.3703 2.2722 2.2722 1.6360 1.3989 1.3989 1.2319
1.2319 0.6716 0.6716 0.8680 0.8680 1.1146 1.1146 0.4741 0.4741 0.4654
0.8725 0.8725 0.7779 0.7779 0.7790 0.7790 0.7463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.87177296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16616501
PAW double counting = 18923.12722564 -18778.66403685
entropy T*S EENTRO = 0.04938874
eigenvalues EBANDS = -2134.68713940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50484297 eV
energy without entropy = -383.55423171 energy(sigma->0) = -383.52130588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2372233E-04 (-0.8511782E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1505072 magnetization
Broyden mixing:
rms(total) = 0.16922E-03 rms(broyden)= 0.16908E-03
rms(prec ) = 0.19133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6519
8.7522 6.2780 3.7618 2.4686 2.4686 2.1591 1.6079 1.6079 1.3162 1.3162
1.2975 0.6716 0.6716 0.8681 0.8681 1.0913 1.0913 0.9774 0.9774 0.4741
0.4741 0.4654 0.7807 0.7807 0.7376 0.7376 0.8110 0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.87834658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16622198
PAW double counting = 18923.05555461 -18778.59234550
entropy T*S EENTRO = 0.04938405
eigenvalues EBANDS = -2134.68066212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50486670 eV
energy without entropy = -383.55425075 energy(sigma->0) = -383.52132805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1075999E-04 (-0.4960375E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1505156 magnetization
Broyden mixing:
rms(total) = 0.10387E-03 rms(broyden)= 0.10367E-03
rms(prec ) = 0.11307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
8.7683 6.4612 4.0315 2.5252 2.5252 1.6284 1.6284 1.5409 1.5409 1.3638
1.3638 0.6716 0.6716 0.9876 0.9876 0.8678 0.8678 1.0130 1.0130 0.4741
0.4741 0.4654 0.9109 0.9109 0.7786 0.7786 0.7764 0.7764 0.7290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.88058554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16616048
PAW double counting = 18922.98434800 -18778.52111449
entropy T*S EENTRO = 0.04938227
eigenvalues EBANDS = -2134.67839505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50487746 eV
energy without entropy = -383.55425973 energy(sigma->0) = -383.52133821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3805126E-05 (-0.1827611E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1505156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.13362126
-Hartree energ DENC = -20143.88188077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16618617
PAW double counting = 18922.94558664 -18778.48235905
entropy T*S EENTRO = 0.04938298
eigenvalues EBANDS = -2134.67712409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50488126 eV
energy without entropy = -383.55426424 energy(sigma->0) = -383.52134226
--------------------------------------------------------------------------------------------------------
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 -57.5820 2 -57.4233 3 -57.9766 4 -57.6577 5 -57.5858
6 -58.0363 7 -93.0718 8 -93.5284 9 -93.0594 10 -92.8021
11 -92.7826 12 -93.1986 13 -93.5849 14 -93.1341 15 -92.8350
16 -92.8118 17 -79.3862 18 -79.7472 19 -80.4338 20 -80.2328
21 -79.5190 22 -79.8221 23 -80.4962 24 -80.2917 25 -72.0075
26 -72.2294 27 -72.2732 28 -71.9360 29 -72.1681 30 -72.3664
31 -41.7084 32 -41.6118 33 -43.4437 34 -41.2082 35 -41.1607
36 -41.2698 37 -41.7885 38 -41.8176 39 -41.7470 40 -44.7787
41 -44.7540 42 -39.7257 43 -39.6925 44 -39.6833 45 -39.7667
46 -39.7046 47 -39.7712 48 -42.8905 49 -42.9544 50 -43.0140
51 -42.9294 52 -41.7591 53 -41.6886 54 -43.5578 55 -41.3790
56 -41.3047 57 -41.4414 58 -41.8549 59 -41.8839 60 -41.8196
61 -44.7963 62 -44.7019 63 -39.9205 64 -39.8356 65 -39.8211
66 -39.8726 67 -39.7666 68 -39.8485 69 -42.9563 70 -42.9198
71 -43.0426 72 -43.1300
E-fermi : -5.2049 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0509 2.00000
2 -25.0096 2.00000
3 -24.4907 2.00000
4 -24.4703 2.00000
5 -24.1699 2.00000
6 -24.0953 2.00000
7 -23.6600 2.00000
8 -23.5659 2.00000
9 -20.5440 2.00000
10 -20.5324 2.00000
11 -20.3583 2.00000
12 -20.3302 2.00000
13 -19.5923 2.00000
14 -19.5340 2.00000
15 -17.3076 2.00000
16 -17.2414 2.00000
17 -16.8067 2.00000
18 -16.7082 2.00000
19 -16.3967 2.00000
20 -16.2747 2.00000
21 -13.7101 2.00000
22 -13.6041 2.00000
23 -13.3664 2.00000
24 -13.2574 2.00000
25 -12.8232 2.00000
26 -12.7685 2.00000
27 -12.5418 2.00000
28 -12.5131 2.00000
29 -12.2807 2.00000
30 -12.1648 2.00000
31 -11.7263 2.00000
32 -11.6394 2.00000
33 -11.4874 2.00000
34 -11.3652 2.00000
35 -11.3299 2.00000
36 -11.3054 2.00000
37 -10.5619 2.00000
38 -10.5300 2.00000
39 -10.2592 2.00000
40 -10.1859 2.00000
41 -10.0142 2.00000
42 -9.9375 2.00000
43 -9.8620 2.00000
44 -9.7988 2.00000
45 -9.6649 2.00000
46 -9.6379 2.00000
47 -9.5657 2.00000
48 -9.5145 2.00000
49 -9.4687 2.00000
50 -9.3827 2.00000
51 -9.2725 2.00000
52 -9.1653 2.00000
53 -9.1572 2.00000
54 -9.0948 2.00000
55 -9.0782 2.00000
56 -8.9516 2.00000
57 -8.8014 2.00000
58 -8.7265 2.00000
59 -8.6508 2.00000
60 -8.6297 2.00000
61 -8.4881 2.00000
62 -8.4611 2.00000
63 -8.2449 2.00000
64 -8.2051 2.00000
65 -8.0873 2.00000
66 -8.0735 2.00000
67 -7.9302 2.00000
68 -7.9294 2.00000
69 -7.8414 2.00000
70 -7.8023 2.00000
71 -7.5516 2.00000
72 -7.4667 2.00000
73 -7.4520 2.00000
74 -7.3517 2.00000
75 -7.2120 2.00000
76 -7.1037 2.00000
77 -7.0574 2.00000
78 -7.0354 2.00000
79 -6.8856 2.00000
80 -6.8510 2.00000
81 -6.7785 2.00000
82 -6.7349 2.00000
83 -6.7119 2.00000
84 -6.5855 2.00000
85 -6.1059 2.00000
86 -6.0491 2.00000
87 -5.9742 2.00000
88 -5.9069 2.00001
89 -5.4092 2.05452
90 -5.4068 2.05219
91 -5.3627 1.97453
92 -5.3446 1.91875
93 -0.8424 -0.00000
94 -0.7592 -0.00000
95 -0.3772 -0.00000
96 -0.3502 -0.00000
97 -0.2080 -0.00000
98 -0.1205 -0.00000
99 -0.0633 -0.00000
100 -0.0368 -0.00000
101 0.1437 0.00000
102 0.2373 0.00000
103 0.2840 0.00000
104 0.3344 0.00000
105 0.3736 0.00000
106 0.4039 0.00000
107 0.5116 0.00000
108 0.5208 0.00000
109 0.5422 0.00000
110 0.5996 0.00000
111 0.6354 0.00000
112 0.6557 0.00000
113 0.6720 0.00000
114 0.6964 0.00000
115 0.7485 0.00000
116 0.7573 0.00000
117 0.8004 0.00000
118 0.8141 0.00000
119 0.8276 0.00000
120 0.8412 0.00000
121 0.9023 0.00000
122 0.9143 0.00000
123 0.9237 0.00000
124 1.0319 0.00000
125 1.0458 0.00000
126 1.0809 0.00000
127 1.0922 0.00000
128 1.1139 0.00000
129 1.1409 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.010
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.010 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.104 0.204 -0.042 0.015 0.032 -0.007
-3.074 1.330 -0.078 -0.160 0.039 -0.009 -0.018 0.004
0.104 -0.078 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.204 -0.160 -0.001 1.587 0.000 -0.003 0.131 -0.002
-0.042 0.039 -0.005 0.000 1.599 0.006 -0.002 0.124
0.015 -0.009 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 5055.41759 3573.97011 5158.73324 600.12240 -448.51008 1356.68914
Hartree 7056.44407 5698.50548 7388.93994 500.20209 -375.47351 1316.12898
E(xc) -723.85077 -724.04409 -723.86282 0.27891 -0.29493 -0.12270
Local -14104.50002-11260.09132-14514.84171 -1092.70598 801.74533 -2675.20698
n-local -65.58061 -63.05431 -64.95036 0.04665 -0.32114 -1.30589
augment 11.03251 10.18296 10.10346 -0.31396 1.48253 -0.03027
Kinetic 2747.06409 2740.88948 2721.81491 -7.47352 20.82094 3.92145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2103940 -10.8789561 -11.3006068 0.1565843 -0.5508640 0.0737296
in kB -1.9956710 -1.9366685 -2.0117307 0.0278751 -0.0980646 0.0131253
external PRESSURE = -1.9813567 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
-----------------------------------------------------------------------------------------------
0.918E+02 -.318E+02 -.106E+03 -.906E+02 0.304E+02 0.103E+03 -.117E+01 0.140E+01 0.326E+01 -.138E-03 -.128E-05 0.278E-04
0.528E+02 0.182E+03 0.258E+02 -.524E+02 -.179E+03 -.255E+02 -.286E+00 -.312E+01 -.312E+00 -.739E-04 -.121E-03 -.880E-04
0.150E+03 0.112E+03 0.245E+02 -.148E+03 -.109E+03 -.243E+02 -.169E+01 -.253E+01 -.258E+00 -.103E-03 0.129E-04 -.811E-05
-.122E+03 -.287E+02 -.105E+03 0.119E+03 0.289E+02 0.102E+03 0.272E+01 -.141E+00 0.258E+01 0.531E-04 -.719E-04 0.262E-05
0.870E+02 -.525E+02 -.860E+02 -.841E+02 0.519E+02 0.847E+02 -.292E+01 0.580E+00 0.119E+01 0.219E-03 -.789E-04 0.115E-03
0.572E+02 -.146E+03 -.608E+02 -.550E+02 0.144E+03 0.594E+02 -.214E+01 0.163E+01 0.136E+01 0.622E-04 -.275E-04 0.733E-04
0.782E+02 0.536E+02 -.269E+01 -.805E+02 -.555E+02 0.108E+01 0.219E+01 0.186E+01 0.162E+01 -.204E-03 -.845E-04 -.162E-03
0.112E+03 0.221E+02 -.202E+02 -.112E+03 -.251E+02 0.220E+02 0.152E+00 0.304E+01 -.174E+01 -.124E-03 0.300E-04 0.457E-04
-.311E+02 -.160E+03 0.258E+02 0.328E+02 0.162E+03 -.270E+02 -.163E+01 -.218E+01 0.107E+01 -.831E-04 0.225E-03 -.121E-03
-.605E+02 0.936E+02 0.726E+02 0.621E+02 -.947E+02 -.737E+02 -.154E+01 0.100E+01 0.106E+01 0.223E-03 -.341E-03 -.120E-03
0.900E+01 0.161E+03 -.745E+02 -.919E+01 -.163E+03 0.759E+02 0.200E+00 0.202E+01 -.120E+01 0.557E-04 -.347E-03 0.537E-04
-.228E+02 -.483E+02 -.483E+02 0.212E+02 0.511E+02 0.486E+02 0.159E+01 -.276E+01 -.189E+00 0.985E-04 -.525E-04 -.690E-04
-.346E+02 -.868E+02 -.559E+02 0.326E+02 0.863E+02 0.584E+02 0.202E+01 0.386E+00 -.256E+01 0.864E-04 -.540E-04 0.223E-04
-.201E+03 0.101E+03 0.493E+02 0.203E+03 -.103E+03 -.509E+02 -.198E+01 0.217E+01 0.157E+01 -.178E-03 -.595E-03 -.401E-04
0.593E+02 0.940E+02 0.857E+02 -.611E+02 -.943E+02 -.874E+02 0.171E+01 0.426E+00 0.190E+01 0.514E-03 -.165E-03 0.207E-03
0.824E+02 0.108E+03 -.970E+02 -.837E+02 -.108E+03 0.989E+02 0.152E+01 0.256E+00 -.197E+01 0.353E-03 -.531E-04 -.328E-03
-.922E+02 -.594E+02 0.262E+03 0.128E+03 0.551E+02 -.273E+03 -.355E+02 0.433E+01 0.111E+02 -.729E-04 -.674E-04 -.194E-03
0.643E+02 -.547E+02 -.994E+02 -.711E+02 0.516E+02 0.116E+03 0.674E+01 0.309E+01 -.170E+02 -.309E-03 0.174E-04 -.209E-03
0.590E+02 -.110E+03 0.243E+03 -.252E+02 0.101E+03 -.241E+03 -.338E+02 0.943E+01 -.114E+01 -.119E-03 -.622E-04 -.815E-04
0.225E+03 -.229E+03 -.550E+02 -.208E+03 0.262E+03 0.476E+02 -.164E+02 -.335E+02 0.730E+01 -.101E-03 -.460E-04 0.105E-03
-.190E+02 0.258E+02 0.287E+03 0.374E+01 -.546E+02 -.305E+03 0.153E+02 0.289E+02 0.183E+02 0.264E-03 -.230E-03 -.785E-04
-.195E+03 0.446E+02 -.855E+02 0.201E+03 -.425E+02 0.100E+03 -.590E+01 -.203E+01 -.149E+02 -.406E-05 -.617E-03 -.133E-03
-.853E+02 -.111E+03 0.249E+03 0.765E+02 0.776E+02 -.255E+03 0.873E+01 0.335E+02 0.566E+01 0.129E-03 -.887E-04 -.869E-04
-.301E+03 -.174E+03 -.278E+02 0.327E+03 0.161E+03 0.359E+01 -.261E+02 0.127E+02 0.243E+02 -.452E-04 -.128E-03 -.459E-05
-.189E+02 0.456E+02 -.770E+01 0.190E+02 -.471E+02 0.829E+01 -.110E+00 0.138E+01 -.590E+00 -.620E-04 -.179E-03 -.118E-03
0.906E+02 0.420E+02 -.200E+03 -.895E+02 -.577E+02 0.203E+03 -.127E+01 0.157E+02 -.354E+01 -.544E-04 0.665E-04 0.202E-03
-.131E+02 -.119E+03 0.593E+02 -.419E+00 0.119E+03 -.634E+02 0.134E+02 0.205E+00 0.449E+01 0.451E-03 0.467E-04 0.228E-04
-.291E+02 0.123E+03 0.668E+00 0.280E+02 -.123E+03 -.311E+00 0.103E+01 0.493E+00 -.357E+00 0.291E-03 -.410E-03 -.115E-03
-.591E+02 0.769E+02 -.208E+03 0.456E+02 -.824E+02 0.214E+03 0.134E+02 0.538E+01 -.641E+01 -.337E-04 -.164E-03 -.432E-03
-.681E+02 0.179E+03 0.980E+02 0.546E+02 -.180E+03 -.104E+03 0.136E+02 0.672E+00 0.527E+01 0.493E-07 0.192E-03 0.149E-03
0.427E+02 0.271E+02 -.721E+02 -.443E+02 -.298E+02 0.764E+02 0.165E+01 0.266E+01 -.424E+01 -.402E-04 0.433E-05 0.182E-04
0.734E+01 -.740E+02 -.422E+02 -.620E+01 0.789E+02 0.439E+02 -.114E+01 -.486E+01 -.175E+01 -.379E-04 0.397E-05 0.143E-04
0.437E+02 -.489E+02 0.764E+02 -.498E+02 0.525E+02 -.803E+02 0.608E+01 -.360E+01 0.388E+01 -.354E-08 -.981E-05 -.255E-04
0.254E+02 0.630E+02 -.496E+02 -.262E+02 -.653E+02 0.543E+02 0.728E+00 0.231E+01 -.479E+01 -.175E-04 -.310E-04 -.198E-04
-.373E+02 0.601E+02 0.333E+02 0.419E+02 -.620E+02 -.352E+02 -.462E+01 0.191E+01 0.195E+01 -.155E-04 -.399E-04 -.244E-04
0.484E+02 0.581E+02 0.409E+02 -.522E+02 -.598E+02 -.442E+02 0.385E+01 0.170E+01 0.327E+01 0.225E-05 -.234E-04 -.128E-04
0.708E+02 0.138E+02 0.470E+02 -.747E+02 -.133E+02 -.507E+02 0.388E+01 -.597E+00 0.369E+01 -.273E-04 0.415E-05 -.134E-04
0.558E+02 0.402E+02 -.476E+02 -.581E+02 -.419E+02 0.521E+02 0.230E+01 0.176E+01 -.451E+01 -.289E-04 0.251E-05 0.229E-04
0.231E+01 0.680E+02 0.275E+02 0.904E+00 -.719E+02 -.292E+02 -.321E+01 0.397E+01 0.175E+01 -.106E-04 -.900E-05 -.113E-04
0.636E+02 -.616E+02 0.922E+02 -.683E+02 0.657E+02 -.979E+02 0.462E+01 -.415E+01 0.560E+01 -.258E-04 -.568E-06 -.300E-04
0.113E+03 0.145E+01 -.439E+02 -.121E+03 -.354E+01 0.474E+02 0.756E+01 0.202E+01 -.330E+01 0.204E-04 0.504E-05 0.655E-05
-.140E+02 -.348E+02 0.478E+02 0.150E+02 0.356E+02 -.506E+02 -.102E+01 -.897E+00 0.282E+01 -.148E-04 0.315E-04 -.669E-04
0.672E+01 -.624E+02 -.268E+02 -.681E+01 0.648E+02 0.287E+02 0.854E-01 -.243E+01 -.186E+01 -.228E-04 0.695E-04 0.190E-04
-.166E+02 0.412E+02 -.827E+01 0.181E+02 -.433E+02 0.982E+01 -.146E+01 0.216E+01 -.156E+01 0.992E-04 -.111E-03 0.303E-04
-.882E+01 0.224E+02 0.552E+02 0.893E+01 -.232E+02 -.582E+02 -.108E+00 0.728E+00 0.300E+01 0.398E-04 -.673E-04 -.903E-04
0.244E+02 0.596E+02 -.126E+01 -.263E+02 -.616E+02 0.282E-01 0.192E+01 0.204E+01 0.125E+01 -.175E-04 -.899E-04 -.278E-04
-.185E+02 0.435E+02 -.307E+02 0.209E+02 -.449E+02 0.319E+02 -.244E+01 0.146E+01 -.123E+01 0.680E-04 -.795E-04 0.332E-04
0.848E+02 -.185E+02 -.252E+02 -.914E+02 0.206E+02 0.240E+02 0.668E+01 -.217E+01 0.118E+01 -.128E-03 0.391E-04 0.210E-04
-.188E+02 -.444E+02 -.778E+02 0.221E+02 0.488E+02 0.825E+02 -.330E+01 -.434E+01 -.472E+01 0.497E-04 0.754E-04 0.114E-03
-.451E+02 -.391E+02 0.675E+02 0.502E+02 0.415E+02 -.728E+02 -.485E+01 -.226E+01 0.507E+01 0.164E-03 0.605E-04 -.127E-03
-.534E+01 -.539E+02 -.591E+02 0.643E+01 0.570E+02 0.651E+02 -.114E+01 -.319E+01 -.620E+01 0.805E-04 0.885E-04 0.151E-03
-.198E+02 -.102E+02 -.854E+02 0.193E+02 0.103E+02 0.906E+02 0.501E+00 -.108E+00 -.522E+01 0.650E-05 -.982E-05 0.751E-05
-.927E+02 0.159E+02 -.736E+01 0.976E+02 -.177E+02 0.646E+01 -.491E+01 0.178E+01 0.897E+00 -.843E-05 -.193E-04 -.506E-05
-.348E+02 -.621E+02 0.746E+02 0.378E+02 0.689E+02 -.775E+02 -.299E+01 -.684E+01 0.296E+01 0.175E-04 -.553E-04 -.840E-05
0.167E+02 -.386E+01 -.799E+02 -.168E+02 0.291E+01 0.852E+02 0.100E+00 0.939E+00 -.530E+01 0.328E-04 -.231E-04 0.416E-04
0.461E+02 0.256E+02 0.720E+01 -.493E+02 -.293E+02 -.949E+01 0.323E+01 0.365E+01 0.230E+01 0.774E-04 -.465E-04 0.394E-04
0.425E+02 -.630E+02 -.872E+01 -.446E+02 0.677E+02 0.789E+01 0.217E+01 -.477E+01 0.828E+00 0.396E-04 0.107E-04 0.337E-04
0.118E+02 -.815E+02 0.139E+02 -.120E+02 0.866E+02 -.161E+02 0.179E+00 -.499E+01 0.212E+01 0.123E-04 -.102E-04 0.139E-04
0.439E+01 -.348E+02 -.734E+02 -.410E+01 0.353E+02 0.788E+02 -.284E+00 -.541E+00 -.534E+01 0.119E-04 -.621E-05 0.417E-04
0.627E+02 -.137E+02 -.680E+00 -.676E+02 0.113E+02 -.386E+00 0.478E+01 0.233E+01 0.104E+01 0.142E-04 -.560E-05 0.178E-04
-.331E+02 -.887E+02 0.865E+02 0.349E+02 0.949E+02 -.915E+02 -.185E+01 -.629E+01 0.501E+01 0.165E-04 -.109E-04 -.298E-04
-.364E+02 -.883E+02 -.727E+02 0.368E+02 0.940E+02 0.784E+02 -.342E+00 -.584E+01 -.579E+01 -.788E-05 -.426E-04 -.817E-05
-.454E+02 0.149E+02 0.509E+02 0.461E+02 -.151E+02 -.539E+02 -.722E+00 0.168E+00 0.299E+01 -.273E-04 -.861E-04 0.482E-04
-.700E+02 0.257E+02 -.192E+02 0.724E+02 -.266E+02 0.209E+02 -.242E+01 0.867E+00 -.170E+01 -.637E-04 -.576E-04 -.446E-04
0.383E+02 0.420E+02 -.593E+00 -.409E+02 -.433E+02 0.154E+01 0.261E+01 0.131E+01 -.982E+00 0.147E-03 0.405E-05 -.337E-05
0.814E+01 0.257E+00 0.514E+02 -.869E+01 0.160E+01 -.540E+02 0.553E+00 -.181E+01 0.251E+01 0.983E-04 -.889E-04 0.809E-04
0.397E+02 -.315E+01 -.262E+02 -.420E+02 0.514E+01 0.264E+02 0.235E+01 -.199E+01 -.207E+00 0.106E-03 -.602E-04 -.305E-04
0.189E+02 0.565E+02 -.243E+02 -.199E+02 -.595E+02 0.247E+02 0.106E+01 0.289E+01 -.373E+00 0.814E-04 0.453E-04 -.862E-04
-.270E+02 -.586E+02 -.537E+02 0.283E+02 0.657E+02 0.553E+02 -.133E+01 -.697E+01 -.157E+01 -.227E-04 -.131E-03 -.753E-04
-.751E+02 0.564E+02 -.446E+02 0.808E+02 -.605E+02 0.460E+02 -.569E+01 0.408E+01 -.148E+01 -.966E-04 0.502E-04 -.102E-03
-.686E+02 0.117E+02 0.653E+02 0.736E+02 -.103E+02 -.700E+02 -.504E+01 -.148E+01 0.482E+01 -.119E-03 0.434E-05 0.159E-03
-.337E+02 0.839E+02 -.321E+02 0.357E+02 -.896E+02 0.364E+02 -.192E+01 0.558E+01 -.425E+01 -.443E-04 0.191E-03 -.735E-04
-----------------------------------------------------------------------------------------------
0.420E+02 -.604E+02 -.325E+02 -.270E-12 0.128E-12 0.234E-12 -.420E+02 0.604E+02 0.325E+02 0.151E-02 -.382E-02 -.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08333 10.58420 4.57574 0.033902 -0.008524 -0.041932
7.62704 7.96996 3.85619 0.034473 -0.089282 -0.012173
3.72241 9.16193 3.10543 0.011415 -0.019634 -0.002908
19.73237 12.74751 7.60635 -0.028200 0.063542 0.040472
16.83047 11.57523 7.63479 -0.011114 0.019186 -0.045442
18.22799 15.48562 7.59286 0.026909 -0.066142 -0.005075
7.69687 9.83233 3.94919 -0.100421 -0.044466 0.006175
4.67709 10.74840 3.36695 0.011925 0.116767 0.024341
10.44215 10.81920 5.09883 0.035829 0.294058 -0.093416
13.11742 9.53641 5.11600 0.093274 -0.069588 -0.013532
10.87345 8.48929 6.96008 0.004496 -0.179179 0.127131
18.55044 11.46092 6.89949 -0.037551 0.002812 0.060028
19.66067 14.48055 6.92624 0.034593 -0.055429 -0.037096
19.46211 8.41401 6.84522 -0.014373 -0.092284 0.032032
17.50736 6.38871 5.77315 -0.131809 0.042038 0.217121
17.35115 7.27978 8.70412 0.140913 0.068116 -0.036313
8.06200 10.47164 2.47131 0.056805 0.019874 -0.034125
8.90556 10.23562 4.99999 -0.051398 -0.025043 0.045382
5.40201 11.26383 1.94491 0.020375 -0.042338 0.114683
3.62090 11.96987 3.79922 0.336008 0.019927 -0.174061
18.47943 11.61853 5.25538 -0.012200 0.022755 -0.041782
19.15715 9.97153 7.26844 -0.029271 0.051076 0.008699
19.57479 14.24398 5.26863 -0.045017 0.078562 -0.016077
21.07909 15.32699 7.15995 -0.008409 0.076966 0.112488
11.48809 9.57813 5.73114 0.044042 -0.050558 0.000450
9.98872 9.23020 8.24435 -0.156133 0.010269 -0.097247
13.79401 11.12156 5.20727 -0.141297 0.055377 0.443556
18.09759 7.37043 7.10701 -0.047265 -0.029083 -0.000821
18.40242 7.66947 10.01243 -0.058289 -0.182859 -0.070153
18.54402 5.13045 5.21482 0.129403 0.079583 -0.243063
5.72991 10.02174 5.45572 0.004539 -0.021792 0.034649
6.31999 11.60289 4.93027 0.000538 0.015581 -0.001566
7.30698 10.90375 2.02135 -0.029058 -0.010928 -0.010592
7.46947 7.50625 4.84275 0.001108 0.033629 -0.023127
8.57849 7.58279 3.45539 -0.049548 0.015359 0.015173
6.82311 7.63088 3.18369 0.017268 0.009413 0.014089
2.93070 9.29488 2.35380 -0.035054 -0.002606 -0.023433
3.25140 8.81500 4.03794 -0.010225 -0.006492 0.014184
4.38512 8.35780 2.75213 0.004630 -0.001738 0.001101
4.84606 11.73796 1.30933 -0.054945 0.046495 -0.066193
2.77056 11.71241 4.17049 -0.291756 -0.076075 0.120680
10.94198 11.23675 3.75370 -0.010435 -0.040388 0.065954
10.39423 12.00283 6.01456 -0.009223 -0.075348 -0.035768
13.83161 8.47227 5.89498 -0.030429 0.051256 -0.010765
13.17510 9.19238 3.66523 -0.005888 -0.002862 -0.031967
9.93244 7.50220 6.34967 0.028248 0.041430 0.011279
12.05844 7.79610 7.55065 -0.061016 0.049726 -0.031539
9.03696 9.55413 8.06842 0.101272 -0.048265 0.019697
10.45535 9.85288 8.89775 0.050013 0.042114 0.050746
14.46781 11.42562 4.51849 0.204525 0.069550 -0.229813
13.96869 11.57514 6.10725 -0.049590 -0.115619 -0.190433
19.61852 12.77963 8.70460 0.007415 0.002445 -0.029657
20.75452 12.38006 7.40960 0.025783 -0.027769 0.005017
18.84993 12.46154 4.91849 0.005939 -0.014916 0.014320
16.82143 11.38783 8.71886 0.032968 -0.003181 0.005978
16.17072 10.82999 7.16125 0.042047 0.014565 0.006132
16.38914 12.57060 7.46020 0.030421 -0.032513 0.000775
18.20280 16.49377 7.15944 -0.005797 0.089296 -0.049392
18.30153 15.59214 8.68542 0.006114 0.009947 0.051298
17.26351 15.00429 7.37894 -0.029576 -0.024452 -0.027367
19.79264 15.00047 4.69853 -0.010790 -0.063218 0.041709
21.09033 16.01051 7.85051 -0.003568 -0.089713 -0.080934
19.80607 8.30989 5.39512 0.015344 0.015979 -0.021995
20.63465 7.99375 7.66813 -0.016615 0.015772 -0.009688
16.24673 5.75649 6.27311 0.064904 0.037307 -0.030272
17.26148 7.24416 4.58449 0.001961 0.051701 -0.061523
16.22278 8.25036 8.80139 -0.031864 0.007355 -0.004068
16.85862 5.88487 8.87156 -0.008619 -0.046077 0.015095
18.59715 8.64235 10.21885 0.028709 0.150376 0.041676
19.21861 7.09439 10.20971 -0.016929 0.014557 -0.005039
19.27513 5.34524 4.53677 -0.082970 -0.035173 0.074487
18.82158 4.36081 5.81313 0.028531 -0.111226 0.103750
-----------------------------------------------------------------------------------
total drift: 0.017967 -0.039378 -0.016459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5048812604 eV
energy without entropy= -383.5542642445 energy(sigma->0) = -383.52134226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.671 1.492 0.013 2.176
5 0.672 1.502 0.017 2.191
6 0.672 1.507 0.017 2.196
7 0.667 0.961 0.335 1.963
8 0.672 0.957 0.316 1.945
9 0.677 0.963 0.269 1.909
10 0.678 0.984 0.239 1.902
11 0.679 0.980 0.235 1.895
12 0.665 0.958 0.334 1.957
13 0.672 0.958 0.317 1.946
14 0.673 0.966 0.275 1.914
15 0.678 0.982 0.236 1.897
16 0.680 0.978 0.235 1.893
17 1.243 2.952 0.010 4.205
18 1.236 2.974 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.946 0.011 4.201
21 1.244 2.949 0.010 4.203
22 1.235 2.977 0.005 4.216
23 1.242 2.951 0.010 4.202
24 1.245 2.942 0.010 4.197
25 0.974 2.199 0.006 3.179
26 0.964 2.232 0.014 3.210
27 0.963 2.237 0.014 3.214
28 0.975 2.191 0.006 3.172
29 0.962 2.240 0.014 3.216
30 0.964 2.236 0.014 3.213
31 0.160 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 0.161 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 0.162 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 0.155 0.006 0.000 0.161
41 0.157 0.006 0.000 0.163
42 0.151 0.001 0.000 0.151
43 0.152 0.001 0.000 0.152
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.162 0.004 0.000 0.166
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.158 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 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 705.479
User time (sec): 628.249
System time (sec): 77.230
Elapsed time (sec): 707.204
Maximum memory used (kb): 1304684.
Average memory used (kb): N/A
Minor page faults: 397127
Major page faults: 0
Voluntary context switches: 13053