./neb0_image09_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:00:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.364 0.521 0.424- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.377 0.412 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.468 0.506 0.413- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.578 0.361 0.308- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.514 0.404 0.462- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.501 0.262 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.345 0.488 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.419 0.563 0.420- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.240 0.472 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.184 0.389 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.236 0.323 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.573 0.395 0.425- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.562 0.272 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.640 0.515 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.630 0.623 0.596- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.600 0.649 0.406- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.348 0.549 0.610- 33 0.98 7 1.65
18 0.292 0.466 0.527- 9 1.64 7 1.65
19 0.421 0.608 0.515- 40 0.97 8 1.68
20 0.420 0.614 0.332- 41 0.97 8 1.66
21 0.602 0.346 0.493- 54 0.98 12 1.66
22 0.596 0.470 0.430- 14 1.65 12 1.65
23 0.577 0.234 0.384- 61 0.97 13 1.68
24 0.592 0.235 0.210- 62 0.97 13 1.67
25 0.220 0.393 0.589- 9 1.75 10 1.75 11 1.76
26 0.237 0.336 0.411- 48 1.02 49 1.02 11 1.72
27 0.137 0.437 0.674- 50 1.02 51 1.02 10 1.73
28 0.624 0.596 0.486- 14 1.74 15 1.75 16 1.76
29 0.611 0.630 0.297- 69 1.02 70 1.02 16 1.72
30 0.683 0.643 0.632- 72 1.02 71 1.02 15 1.73
31 0.364 0.481 0.374- 1 1.10
32 0.339 0.559 0.402- 1 1.11
33 0.372 0.581 0.597- 17 0.98
34 0.373 0.371 0.522- 2 1.10
35 0.364 0.394 0.635- 2 1.10
36 0.412 0.423 0.579- 2 1.10
37 0.500 0.534 0.413- 3 1.10
38 0.467 0.475 0.352- 3 1.10
39 0.469 0.472 0.471- 3 1.10
40 0.446 0.637 0.525- 19 0.97
41 0.448 0.623 0.303- 20 0.97
42 0.234 0.518 0.636- 9 1.49
43 0.214 0.499 0.480- 9 1.49
44 0.171 0.317 0.689- 10 1.49
45 0.207 0.413 0.763- 10 1.49
46 0.282 0.302 0.550- 11 1.49
47 0.203 0.270 0.545- 11 1.49
48 0.263 0.360 0.383- 26 1.02
49 0.208 0.346 0.377- 26 1.02
50 0.136 0.485 0.697- 27 1.02
51 0.114 0.431 0.624- 27 1.02
52 0.559 0.393 0.262- 4 1.10
53 0.613 0.366 0.289- 4 1.10
54 0.600 0.299 0.476- 21 0.98
55 0.495 0.437 0.417- 5 1.10
56 0.513 0.425 0.529- 5 1.10
57 0.497 0.355 0.464- 5 1.10
58 0.492 0.208 0.262- 6 1.10
59 0.492 0.286 0.203- 6 1.10
60 0.481 0.285 0.319- 6 1.10
61 0.580 0.185 0.382- 23 0.97
62 0.579 0.231 0.152- 24 0.97
63 0.662 0.486 0.539- 14 1.49
64 0.671 0.514 0.382- 14 1.49
65 0.603 0.686 0.603- 15 1.49
66 0.614 0.570 0.658- 15 1.49
67 0.550 0.649 0.415- 16 1.50
68 0.617 0.718 0.425- 16 1.49
69 0.595 0.592 0.267- 29 1.02
70 0.643 0.634 0.273- 29 1.02
71 0.705 0.606 0.650- 30 1.02
72 0.700 0.682 0.605- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.363994260 0.521370500 0.423764070
0.376591690 0.412402540 0.570214430
0.468306830 0.505887430 0.413303260
0.577967130 0.361287820 0.308101060
0.513934620 0.403556710 0.461715820
0.501113950 0.261597220 0.266552250
0.344957780 0.488367950 0.534820080
0.419235940 0.563487470 0.419578970
0.239707520 0.471993850 0.557492880
0.184020670 0.388917180 0.680770610
0.235662070 0.323260910 0.524991100
0.573190840 0.394857340 0.425082320
0.562016210 0.272201420 0.290191710
0.639567910 0.514741870 0.458758490
0.630320400 0.623368740 0.596134660
0.600188410 0.649476920 0.406348970
0.348196970 0.548640140 0.610085870
0.292036750 0.466379320 0.526884800
0.420833470 0.607909420 0.514675050
0.419556450 0.614375920 0.331792310
0.601816930 0.345784240 0.493108560
0.595838690 0.469893120 0.430107940
0.577298010 0.233570380 0.384463960
0.591734180 0.235205450 0.210303330
0.220056960 0.393272640 0.588925990
0.236880290 0.335627070 0.411373870
0.136514240 0.437252460 0.673589110
0.624074700 0.595822850 0.485838190
0.611177540 0.630435040 0.296774860
0.683345680 0.643184590 0.632294360
0.363546070 0.480937870 0.373730490
0.339061950 0.558543100 0.401765270
0.371984120 0.580772780 0.597029470
0.373271080 0.371404520 0.521716330
0.363917190 0.394345730 0.634718320
0.412303890 0.423379840 0.578507850
0.500087170 0.533536220 0.412528500
0.466880760 0.475297380 0.352331640
0.469271320 0.471725870 0.470734190
0.446091290 0.637213980 0.524961960
0.447898580 0.623185500 0.303021310
0.233918320 0.517637590 0.635507870
0.214181990 0.498536260 0.479796640
0.171128950 0.317221890 0.688903450
0.207056360 0.413256150 0.762671260
0.281587430 0.301572230 0.549900030
0.202527600 0.269843070 0.545264810
0.263313440 0.359628760 0.383434470
0.208405080 0.346292680 0.377367140
0.136316130 0.484838470 0.697371070
0.113840620 0.431317620 0.623825540
0.558551720 0.393056350 0.262158700
0.613294560 0.366434000 0.288511500
0.600265870 0.298644140 0.475625400
0.494819420 0.436532760 0.417159530
0.512720320 0.425036880 0.529233320
0.497147960 0.354648020 0.464098610
0.491777190 0.208494340 0.261895470
0.491883660 0.285780300 0.203175810
0.480691540 0.284526600 0.319279150
0.579954390 0.185223820 0.382217120
0.578525040 0.231194080 0.151583250
0.661574300 0.485927010 0.539403590
0.671301120 0.514312690 0.382114910
0.603049670 0.685629740 0.602942240
0.614194990 0.570457310 0.658169780
0.550452410 0.648562260 0.414532670
0.617117240 0.718252660 0.425056700
0.594923480 0.591687150 0.267257740
0.642859910 0.633743350 0.272963230
0.704711170 0.606029020 0.650350540
0.700289610 0.682337850 0.605230570
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)
0.36399426 0.52137050 0.42376407
0.37659169 0.41240254 0.57021443
0.46830683 0.50588743 0.41330326
0.57796713 0.36128782 0.30810106
0.51393462 0.40355671 0.46171582
0.50111395 0.26159722 0.26655225
0.34495778 0.48836795 0.53482008
0.41923594 0.56348747 0.41957897
0.23970752 0.47199385 0.55749288
0.18402067 0.38891718 0.68077061
0.23566207 0.32326091 0.52499110
0.57319084 0.39485734 0.42508232
0.56201621 0.27220142 0.29019171
0.63956791 0.51474187 0.45875849
0.63032040 0.62336874 0.59613466
0.60018841 0.64947692 0.40634897
0.34819697 0.54864014 0.61008587
0.29203675 0.46637932 0.52688480
0.42083347 0.60790942 0.51467505
0.41955645 0.61437592 0.33179231
0.60181693 0.34578424 0.49310856
0.59583869 0.46989312 0.43010794
0.57729801 0.23357038 0.38446396
0.59173418 0.23520545 0.21030333
0.22005696 0.39327264 0.58892599
0.23688029 0.33562707 0.41137387
0.13651424 0.43725246 0.67358911
0.62407470 0.59582285 0.48583819
0.61117754 0.63043504 0.29677486
0.68334568 0.64318459 0.63229436
0.36354607 0.48093787 0.37373049
0.33906195 0.55854310 0.40176527
0.37198412 0.58077278 0.59702947
0.37327108 0.37140452 0.52171633
0.36391719 0.39434573 0.63471832
0.41230389 0.42337984 0.57850785
0.50008717 0.53353622 0.41252850
0.46688076 0.47529738 0.35233164
0.46927132 0.47172587 0.47073419
0.44609129 0.63721398 0.52496196
0.44789858 0.62318550 0.30302131
0.23391832 0.51763759 0.63550787
0.21418199 0.49853626 0.47979664
0.17112895 0.31722189 0.68890345
0.20705636 0.41325615 0.76267126
0.28158743 0.30157223 0.54990003
0.20252760 0.26984307 0.54526481
0.26331344 0.35962876 0.38343447
0.20840508 0.34629268 0.37736714
0.13631613 0.48483847 0.69737107
0.11384062 0.43131762 0.62382554
0.55855172 0.39305635 0.26215870
0.61329456 0.36643400 0.28851150
0.60026587 0.29864414 0.47562540
0.49481942 0.43653276 0.41715953
0.51272032 0.42503688 0.52923332
0.49714796 0.35464802 0.46409861
0.49177719 0.20849434 0.26189547
0.49188366 0.28578030 0.20317581
0.48069154 0.28452660 0.31927915
0.57995439 0.18522382 0.38221712
0.57852504 0.23119408 0.15158325
0.66157430 0.48592701 0.53940359
0.67130112 0.51431269 0.38211491
0.60304967 0.68562974 0.60294224
0.61419499 0.57045731 0.65816978
0.55045241 0.64856226 0.41453267
0.61711724 0.71825266 0.42505670
0.59492348 0.59168715 0.26725774
0.64285991 0.63374335 0.27296323
0.70471117 0.60602902 0.65035054
0.70028961 0.68233785 0.60523057
position of ions in cartesian coordinates (Angst):
10.91982780 10.42741000 6.35646105
11.29775070 8.24805080 8.55321645
14.04920490 10.11774860 6.19954890
17.33901390 7.22575640 4.62151590
15.41803860 8.07113420 6.92573730
15.03341850 5.23194440 3.99828375
10.34873340 9.76735900 8.02230120
12.57707820 11.26974940 6.29368455
7.19122560 9.43987700 8.36239320
5.52062010 7.77834360 10.21155915
7.06986210 6.46521820 7.87486650
17.19572520 7.89714680 6.37623480
16.86048630 5.44402840 4.35287565
19.18703730 10.29483740 6.88137735
18.90961200 12.46737480 8.94201990
18.00565230 12.98953840 6.09523455
10.44590910 10.97280280 9.15128805
8.76110250 9.32758640 7.90327200
12.62500410 12.15818840 7.72012575
12.58669350 12.28751840 4.97688465
18.05450790 6.91568480 7.39662840
17.87516070 9.39786240 6.45161910
17.31894030 4.67140760 5.76695940
17.75202540 4.70410900 3.15454995
6.60170880 7.86545280 8.83388985
7.10640870 6.71254140 6.17060805
4.09542720 8.74504920 10.10383665
18.72224100 11.91645700 7.28757285
18.33532620 12.60870080 4.45162290
20.50037040 12.86369180 9.48441540
10.90638210 9.61875740 5.60595735
10.17185850 11.17086200 6.02647905
11.15952360 11.61545560 8.95544205
11.19813240 7.42809040 7.82574495
10.91751570 7.88691460 9.52077480
12.36911670 8.46759680 8.67761775
15.00261510 10.67072440 6.18792750
14.00642280 9.50594760 5.28497460
14.07813960 9.43451740 7.06101285
13.38273870 12.74427960 7.87442940
13.43695740 12.46371000 4.54531965
7.01754960 10.35275180 9.53261805
6.42545970 9.97072520 7.19694960
5.13386850 6.34443780 10.33355175
6.21169080 8.26512300 11.44006890
8.44762290 6.03144460 8.24850045
6.07582800 5.39686140 8.17897215
7.89940320 7.19257520 5.75151705
6.25215240 6.92585360 5.66050710
4.08948390 9.69676940 10.46056605
3.41521860 8.62635240 9.35738310
16.75655160 7.86112700 3.93238050
18.39883680 7.32868000 4.32767250
18.00797610 5.97288280 7.13438100
14.84458260 8.73065520 6.25739295
15.38160960 8.50073760 7.93849980
14.91443880 7.09296040 6.96147915
14.75331570 4.16988680 3.92843205
14.75650980 5.71560600 3.04763715
14.42074620 5.69053200 4.78918725
17.39863170 3.70447640 5.73325680
17.35575120 4.62388160 2.27374875
19.84722900 9.71854020 8.09105385
20.13903360 10.28625380 5.73172365
18.09149010 13.71259480 9.04413360
18.42584970 11.40914620 9.87254670
16.51357230 12.97124520 6.21799005
18.51351720 14.36505320 6.37585050
17.84770440 11.83374300 4.00886610
19.28579730 12.67486700 4.09444845
21.14133510 12.12058040 9.75525810
21.00868830 13.64675700 9.07845855
--------------------------------------------------------------------------------------------------------
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 1508469. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2396
Maximum index for augmentation-charges 4249 (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 : 322
total energy-change (2. order) : 0.1511311E+04 (-0.4357505E+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 = 16000.87613546
-Hartree energ DENC = -21513.24412090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72366148
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03773186
eigenvalues EBANDS = -1046.85653520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.31136115 eV
energy without entropy = 1511.34909301 energy(sigma->0) = 1511.32393844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257791E+04 (-0.1182095E+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 = 16000.87613546
-Hartree energ DENC = -21513.24412090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72366148
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00799636
eigenvalues EBANDS = -2304.69345932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.52016524 eV
energy without entropy = 253.51216889 energy(sigma->0) = 253.51749979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6151189E+03 (-0.6108158E+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 = 16000.87613546
-Hartree energ DENC = -21513.24412090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72366148
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01648735
eigenvalues EBANDS = -2919.82084019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.59872464 eV
energy without entropy = -361.61521198 energy(sigma->0) = -361.60422042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7022777E+02 (-0.6994482E+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 = 16000.87613546
-Hartree energ DENC = -21513.24412090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72366148
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031902
eigenvalues EBANDS = -2990.06244313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.82649590 eV
energy without entropy = -431.85681492 energy(sigma->0) = -431.83660224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1524057E+01 (-0.1521532E+01)
number of electron 183.9999975 magnetization
augmentation part 8.2920863 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42639E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -21513.24412090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.72366148
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039655
eigenvalues EBANDS = -2991.58657727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35055251 eV
energy without entropy = -433.38094906 energy(sigma->0) = -433.36068470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4600337E+02 (-0.1498932E+02)
number of electron 183.9999977 magnetization
augmentation part 6.3927846 magnetization
Broyden mixing:
rms(total) = 0.20871E+01 rms(broyden)= 0.20863E+01
rms(prec ) = 0.21250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -21939.66042552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.96181980
PAW double counting = 10128.12618111 -9982.64571092
entropy T*S EENTRO = 0.03851054
eigenvalues EBANDS = -2539.28539690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.34718085 eV
energy without entropy = -387.38569139 energy(sigma->0) = -387.36001770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3529524E+01 (-0.1227374E+01)
number of electron 183.9999976 magnetization
augmentation part 6.1047520 magnetization
Broyden mixing:
rms(total) = 0.10429E+01 rms(broyden)= 0.10427E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
1.2917 1.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22079.42746828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.08269477
PAW double counting = 15040.85948321 -14896.10039287
entropy T*S EENTRO = 0.03888919
eigenvalues EBANDS = -2403.38870347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81765640 eV
energy without entropy = -383.85654559 energy(sigma->0) = -383.83061946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1421093E+01 (-0.2288130E+00)
number of electron 183.9999977 magnetization
augmentation part 6.1958826 magnetization
Broyden mixing:
rms(total) = 0.42450E+00 rms(broyden)= 0.42444E+00
rms(prec ) = 0.44320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.2676 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22152.20484616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.11857513
PAW double counting = 17316.79850505 -17172.26357191
entropy T*S EENTRO = 0.02028603
eigenvalues EBANDS = -2332.98335220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39656300 eV
energy without entropy = -382.41684904 energy(sigma->0) = -382.40332502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5570744E+00 (-0.7194610E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1667506 magnetization
Broyden mixing:
rms(total) = 0.10655E+00 rms(broyden)= 0.10639E+00
rms(prec ) = 0.12498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
2.3122 1.0774 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22232.15859145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23348413
PAW double counting = 18966.42385099 -18822.18892575
entropy T*S EENTRO = 0.04032124
eigenvalues EBANDS = -2256.30746879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83948858 eV
energy without entropy = -381.87980981 energy(sigma->0) = -381.85292899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.5802771E-01 (-0.1409766E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1562311 magnetization
Broyden mixing:
rms(total) = 0.78319E-01 rms(broyden)= 0.78204E-01
rms(prec ) = 0.94359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
2.2768 1.3127 0.9860 0.9860 0.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22250.55172616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76623592
PAW double counting = 19054.97704045 -18910.71264324
entropy T*S EENTRO = 0.05119964
eigenvalues EBANDS = -2238.42940854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78146087 eV
energy without entropy = -381.83266051 energy(sigma->0) = -381.79852742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1981855E-01 (-0.7119031E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1552963 magnetization
Broyden mixing:
rms(total) = 0.61956E-01 rms(broyden)= 0.61847E-01
rms(prec ) = 0.77726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
2.1400 1.8235 1.0883 1.0883 0.7287 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22262.05233477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97225331
PAW double counting = 19044.86718740 -18900.55487086
entropy T*S EENTRO = 0.05319533
eigenvalues EBANDS = -2227.16491378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76164232 eV
energy without entropy = -381.81483765 energy(sigma->0) = -381.77937410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1875918E-01 (-0.8282120E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1566945 magnetization
Broyden mixing:
rms(total) = 0.49615E-01 rms(broyden)= 0.49419E-01
rms(prec ) = 0.62012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
2.4217 2.4217 1.1067 1.1067 0.9022 0.6724 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22277.10858497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22713933
PAW double counting = 19033.82639624 -18889.46307889
entropy T*S EENTRO = 0.05232453
eigenvalues EBANDS = -2212.39492044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.74288315 eV
energy without entropy = -381.79520767 energy(sigma->0) = -381.76032466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1238068E-01 (-0.3158093E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1543336 magnetization
Broyden mixing:
rms(total) = 0.35822E-01 rms(broyden)= 0.35735E-01
rms(prec ) = 0.45573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.5002 2.5002 1.0906 1.0906 0.8354 0.8354 0.5833 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22295.19862976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55636197
PAW double counting = 19028.76559451 -18884.35542209
entropy T*S EENTRO = 0.05019736
eigenvalues EBANDS = -2194.66644551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73050247 eV
energy without entropy = -381.78069983 energy(sigma->0) = -381.74723492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3296361E-02 (-0.3756767E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1517241 magnetization
Broyden mixing:
rms(total) = 0.37335E-01 rms(broyden)= 0.37176E-01
rms(prec ) = 0.46684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
2.7313 2.7313 1.1043 1.1043 0.8944 0.8944 0.8444 0.4064 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22299.21540241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60948272
PAW double counting = 19012.97248719 -18868.55484702
entropy T*S EENTRO = 0.05444375
eigenvalues EBANDS = -2190.71780412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73379883 eV
energy without entropy = -381.78824258 energy(sigma->0) = -381.75194675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1029051E-02 (-0.1068754E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1497455 magnetization
Broyden mixing:
rms(total) = 0.18812E-01 rms(broyden)= 0.18706E-01
rms(prec ) = 0.25232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
2.8958 2.6102 1.2452 1.2452 1.0157 1.0157 0.7434 0.7434 0.4000 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22310.13220382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76793534
PAW double counting = 19000.78912252 -18856.35476563
entropy T*S EENTRO = 0.05112272
eigenvalues EBANDS = -2179.97388007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73482788 eV
energy without entropy = -381.78595060 energy(sigma->0) = -381.75186879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9497376E-02 (-0.1332104E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1486311 magnetization
Broyden mixing:
rms(total) = 0.25285E-01 rms(broyden)= 0.25215E-01
rms(prec ) = 0.30329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
3.3786 2.5106 1.5099 1.1547 1.1547 0.8323 0.8323 0.6886 0.6886 0.3870
0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22316.08826029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82685645
PAW double counting = 18995.10440977 -18850.67116780
entropy T*S EENTRO = 0.05299760
eigenvalues EBANDS = -2174.08700204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.74432526 eV
energy without entropy = -381.79732285 energy(sigma->0) = -381.76199112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7044355E-02 (-0.5466676E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1488460 magnetization
Broyden mixing:
rms(total) = 0.10184E-01 rms(broyden)= 0.10036E-01
rms(prec ) = 0.14001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
4.2015 2.4468 2.1319 1.1121 1.1121 0.9728 0.9728 0.8148 0.6939 0.6939
0.3875 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22322.34584106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87501657
PAW double counting = 18981.66874627 -18837.22758249
entropy T*S EENTRO = 0.05043784
eigenvalues EBANDS = -2167.88998779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.75136961 eV
energy without entropy = -381.80180745 energy(sigma->0) = -381.76818222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1045933E-01 (-0.2959772E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1493964 magnetization
Broyden mixing:
rms(total) = 0.59425E-02 rms(broyden)= 0.59310E-02
rms(prec ) = 0.81447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
5.0250 2.5143 2.3178 1.2005 1.2005 1.0268 0.8875 0.8875 0.8439 0.6722
0.6722 0.3871 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22328.77393817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91301280
PAW double counting = 18971.98999510 -18827.54258198
entropy T*S EENTRO = 0.05110039
eigenvalues EBANDS = -2161.51725812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76182894 eV
energy without entropy = -381.81292932 energy(sigma->0) = -381.77886240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7589189E-02 (-0.9200925E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1493804 magnetization
Broyden mixing:
rms(total) = 0.40183E-02 rms(broyden)= 0.40158E-02
rms(prec ) = 0.54659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
5.6229 2.6021 2.4599 1.3438 1.1844 1.1844 1.0067 1.0067 0.7521 0.7521
0.6919 0.6919 0.3870 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22331.77674212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92319768
PAW double counting = 18969.91094703 -18825.46309985
entropy T*S EENTRO = 0.05096654
eigenvalues EBANDS = -2158.53252845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76941813 eV
energy without entropy = -381.82038466 energy(sigma->0) = -381.78640697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7288499E-02 (-0.4205537E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1488345 magnetization
Broyden mixing:
rms(total) = 0.35478E-02 rms(broyden)= 0.35399E-02
rms(prec ) = 0.45155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
6.4132 3.1894 2.4175 2.0033 1.2447 1.2447 0.9113 0.9113 0.9541 0.9541
0.6750 0.6750 0.7121 0.3870 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22333.23269895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92151436
PAW double counting = 18974.66564594 -18830.21880585
entropy T*S EENTRO = 0.05125442
eigenvalues EBANDS = -2157.08145760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77670663 eV
energy without entropy = -381.82796104 energy(sigma->0) = -381.79379143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7342902E-02 (-0.5621518E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1485745 magnetization
Broyden mixing:
rms(total) = 0.29247E-02 rms(broyden)= 0.29212E-02
rms(prec ) = 0.33696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
7.0128 3.4784 2.3230 2.3230 1.2085 1.2085 1.0098 1.0098 1.0430 0.8595
0.8595 0.6805 0.6805 0.7614 0.3870 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.40229708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91378705
PAW double counting = 18980.39924846 -18835.95225844
entropy T*S EENTRO = 0.05114556
eigenvalues EBANDS = -2155.91151612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78404953 eV
energy without entropy = -381.83519508 energy(sigma->0) = -381.80109805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2401327E-02 (-0.1824620E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1487209 magnetization
Broyden mixing:
rms(total) = 0.14299E-02 rms(broyden)= 0.14151E-02
rms(prec ) = 0.17449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
7.4870 3.6955 2.3900 2.3900 1.2132 1.2132 1.1868 1.0332 1.0332 0.8916
0.8916 0.6782 0.6782 0.8252 0.7620 0.3870 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.60404466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90763909
PAW double counting = 18980.27174476 -18835.82361597
entropy T*S EENTRO = 0.05099609
eigenvalues EBANDS = -2155.70701122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78645085 eV
energy without entropy = -381.83744695 energy(sigma->0) = -381.80344955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1471564E-02 (-0.7857877E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1488854 magnetization
Broyden mixing:
rms(total) = 0.85446E-03 rms(broyden)= 0.85257E-03
rms(prec ) = 0.10557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
7.7867 4.0688 2.4282 2.4282 1.6497 1.0734 1.0734 1.1635 1.1635 0.9359
0.9359 0.8924 0.8924 0.6783 0.6783 0.7359 0.3870 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.70743941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90511568
PAW double counting = 18979.92813607 -18835.47966093
entropy T*S EENTRO = 0.05106343
eigenvalues EBANDS = -2155.60297833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78792242 eV
energy without entropy = -381.83898585 energy(sigma->0) = -381.80494356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.8833926E-03 (-0.3630197E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1488168 magnetization
Broyden mixing:
rms(total) = 0.78483E-03 rms(broyden)= 0.78346E-03
rms(prec ) = 0.92704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
8.3581 4.6188 2.6358 2.6358 1.8998 1.4014 1.1377 1.1377 1.0997 1.0997
0.9128 0.9128 0.6789 0.6789 0.8020 0.7896 0.7896 0.3870 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.72945781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90396721
PAW double counting = 18979.96868293 -18835.52051092
entropy T*S EENTRO = 0.05102753
eigenvalues EBANDS = -2155.58035580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78880581 eV
energy without entropy = -381.83983334 energy(sigma->0) = -381.80581499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.5614964E-03 (-0.3511940E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1487291 magnetization
Broyden mixing:
rms(total) = 0.39984E-03 rms(broyden)= 0.39703E-03
rms(prec ) = 0.47343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6794
8.4052 4.8850 2.6413 2.6413 1.8252 1.4649 1.0833 1.0833 1.1437 1.1437
0.9580 0.9580 0.6797 0.6797 0.8694 0.8694 0.7773 0.7773 0.3870 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.75872463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90385044
PAW double counting = 18979.80194396 -18835.35386853
entropy T*S EENTRO = 0.05107251
eigenvalues EBANDS = -2155.55148212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78936731 eV
energy without entropy = -381.84043982 energy(sigma->0) = -381.80639148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1183298E-03 (-0.4524441E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1487166 magnetization
Broyden mixing:
rms(total) = 0.34520E-03 rms(broyden)= 0.34448E-03
rms(prec ) = 0.41626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
8.4645 5.2570 2.8144 2.5912 1.7014 1.7014 1.2163 1.2163 1.3857 1.1366
1.1366 0.9411 0.9411 0.6790 0.6790 0.8520 0.7970 0.7970 0.7487 0.3870
0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.75149430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90343767
PAW double counting = 18979.70946630 -18835.26141975
entropy T*S EENTRO = 0.05108592
eigenvalues EBANDS = -2155.55840253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78948564 eV
energy without entropy = -381.84057155 energy(sigma->0) = -381.80651428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1396240E-03 (-0.7248303E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1487588 magnetization
Broyden mixing:
rms(total) = 0.21924E-03 rms(broyden)= 0.21847E-03
rms(prec ) = 0.25702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
8.6313 5.4169 3.0894 2.4706 2.2214 1.4876 1.1313 1.1313 1.2834 1.2834
1.1259 0.9873 0.9873 0.9557 0.9557 0.3157 0.3870 0.6789 0.6789 0.7956
0.7956 0.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.75185088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90313479
PAW double counting = 18979.47803164 -18835.02998096
entropy T*S EENTRO = 0.05106488
eigenvalues EBANDS = -2155.55786578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78962526 eV
energy without entropy = -381.84069014 energy(sigma->0) = -381.80664689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6120602E-04 (-0.2107659E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1487662 magnetization
Broyden mixing:
rms(total) = 0.18830E-03 rms(broyden)= 0.18806E-03
rms(prec ) = 0.21963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
8.6729 5.6881 3.3205 2.4079 2.4079 1.8475 1.2574 1.2574 1.1714 1.1714
1.1532 1.1532 1.0409 0.9450 0.9450 0.3157 0.3870 0.6789 0.6789 0.8219
0.8219 0.7970 0.7037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.75939210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90329312
PAW double counting = 18979.41637126 -18834.96836059
entropy T*S EENTRO = 0.05105750
eigenvalues EBANDS = -2155.55049670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78968647 eV
energy without entropy = -381.84074397 energy(sigma->0) = -381.80670563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3880214E-04 (-0.1953007E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1487380 magnetization
Broyden mixing:
rms(total) = 0.98846E-04 rms(broyden)= 0.98589E-04
rms(prec ) = 0.11755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
8.8085 5.8562 3.6213 2.4092 2.4092 2.3166 1.2212 1.2212 1.1903 1.1903
1.1509 1.1509 1.0797 1.0797 0.9501 0.9501 0.3157 0.3870 0.6790 0.6790
0.8165 0.8165 0.8343 0.7260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.75829452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90343203
PAW double counting = 18979.46657811 -18835.01862104
entropy T*S EENTRO = 0.05106296
eigenvalues EBANDS = -2155.55172386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78972527 eV
energy without entropy = -381.84078823 energy(sigma->0) = -381.80674626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2435965E-04 (-0.8886691E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1487328 magnetization
Broyden mixing:
rms(total) = 0.66577E-04 rms(broyden)= 0.66448E-04
rms(prec ) = 0.77631E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7781
8.9117 6.2205 4.1045 2.5933 2.5933 1.9124 1.9124 1.2103 1.2103 1.1706
1.1706 1.1240 1.1240 1.1402 0.9498 0.9498 0.3157 0.3870 0.6790 0.6790
0.8678 0.8678 0.8168 0.8168 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.76039089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90338857
PAW double counting = 18979.45283973 -18835.00484854
entropy T*S EENTRO = 0.05106469
eigenvalues EBANDS = -2155.54964424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78974963 eV
energy without entropy = -381.84081432 energy(sigma->0) = -381.80677119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1151796E-04 (-0.4758030E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1487362 magnetization
Broyden mixing:
rms(total) = 0.40656E-04 rms(broyden)= 0.40588E-04
rms(prec ) = 0.49923E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
8.9932 6.5202 4.4834 2.7647 2.5902 1.8898 1.8898 1.2264 1.2264 1.1857
1.1857 1.2896 1.2896 0.3157 0.3870 0.6789 0.6789 0.9505 0.9505 1.0655
1.0655 0.9700 0.8193 0.8193 0.8034 0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.75831183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90334309
PAW double counting = 18979.43246431 -18834.98445324
entropy T*S EENTRO = 0.05106615
eigenvalues EBANDS = -2155.55171069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78976115 eV
energy without entropy = -381.84082730 energy(sigma->0) = -381.80678320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6894665E-05 (-0.2573171E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1487362 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16000.87613546
-Hartree energ DENC = -22334.75699679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90327794
PAW double counting = 18979.45173543 -18835.00370219
entropy T*S EENTRO = 0.05106488
eigenvalues EBANDS = -2155.55298836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78976804 eV
energy without entropy = -381.84083292 energy(sigma->0) = -381.80678967
--------------------------------------------------------------------------------------------------------
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 -57.6129 2 -57.5545 3 -57.9465 4 -57.6633 5 -57.1580
6 -58.0186 7 -93.1879 8 -93.3932 9 -93.3118 10 -93.0356
11 -92.9885 12 -93.1160 13 -93.5668 14 -93.3239 15 -93.0809
16 -93.2558 17 -79.4860 18 -79.9353 19 -80.3798 20 -80.0769
21 -79.4030 22 -79.9399 23 -80.4625 24 -80.2624 25 -72.2071
26 -72.3842 27 -72.5293 28 -72.2215 29 -72.7519 30 -72.4236
31 -41.7271 32 -41.6358 33 -43.5354 34 -41.3708 35 -41.3114
36 -41.4009 37 -41.9004 38 -42.1915 39 -42.1700 40 -44.7204
41 -44.5177 42 -40.0683 43 -39.9687 44 -40.0392 45 -40.0333
46 -39.9434 47 -40.0206 48 -43.0932 49 -43.1072 50 -43.2222
51 -43.2362 52 -41.8115 53 -41.6999 54 -43.5078 55 -41.9424
56 -41.4120 57 -41.2886 58 -41.7996 59 -41.8579 60 -41.7910
61 -44.7763 62 -44.6981 63 -40.0794 64 -40.0517 65 -40.1471
66 -40.1217 67 -40.2310 68 -40.2158 69 -43.4558 70 -43.4210
71 -43.1336 72 -43.1496
E-fermi : -5.3765 XC(G=0): -1.0255 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0292 2.00000
2 -24.8761 2.00000
3 -24.4710 2.00000
4 -24.3528 2.00000
5 -24.2185 2.00000
6 -24.2127 2.00000
7 -23.6962 2.00000
8 -23.6522 2.00000
9 -20.9364 2.00000
10 -20.7122 2.00000
11 -20.5777 2.00000
12 -20.5259 2.00000
13 -19.8608 2.00000
14 -19.7623 2.00000
15 -18.2672 2.00000
16 -17.2678 2.00000
17 -16.9951 2.00000
18 -16.6569 2.00000
19 -16.4334 2.00000
20 -15.9513 2.00000
21 -13.7710 2.00000
22 -13.7261 2.00000
23 -13.4508 2.00000
24 -13.3324 2.00000
25 -13.0837 2.00000
26 -13.0004 2.00000
27 -12.5046 2.00000
28 -12.4196 2.00000
29 -12.3770 2.00000
30 -12.3420 2.00000
31 -11.8396 2.00000
32 -11.8028 2.00000
33 -11.7749 2.00000
34 -11.6348 2.00000
35 -11.5456 2.00000
36 -11.5016 2.00000
37 -10.9963 2.00000
38 -10.7425 2.00000
39 -10.6349 2.00000
40 -10.3830 2.00000
41 -10.2926 2.00000
42 -10.1844 2.00000
43 -9.8848 2.00000
44 -9.8725 2.00000
45 -9.8382 2.00000
46 -9.8057 2.00000
47 -9.7858 2.00000
48 -9.6772 2.00000
49 -9.5038 2.00000
50 -9.4295 2.00000
51 -9.4169 2.00000
52 -9.3839 2.00000
53 -9.2267 2.00000
54 -9.1497 2.00000
55 -9.0796 2.00000
56 -8.9572 2.00000
57 -8.8509 2.00000
58 -8.8308 2.00000
59 -8.7223 2.00000
60 -8.6578 2.00000
61 -8.5884 2.00000
62 -8.3557 2.00000
63 -8.3374 2.00000
64 -8.2414 2.00000
65 -8.1975 2.00000
66 -8.1459 2.00000
67 -8.0266 2.00000
68 -7.9243 2.00000
69 -7.8148 2.00000
70 -7.7755 2.00000
71 -7.7105 2.00000
72 -7.5864 2.00000
73 -7.4883 2.00000
74 -7.4011 2.00000
75 -7.2811 2.00000
76 -7.2495 2.00000
77 -7.2220 2.00000
78 -7.1096 2.00000
79 -7.0411 2.00000
80 -7.0030 2.00000
81 -6.8482 2.00000
82 -6.7840 2.00000
83 -6.6975 2.00000
84 -6.3334 2.00000
85 -6.3010 2.00000
86 -6.2572 2.00000
87 -6.0357 2.00003
88 -5.9199 2.00083
89 -5.6011 2.06727
90 -5.5682 2.04056
91 -5.5488 2.00847
92 -5.5066 1.88283
93 -0.9845 -0.00000
94 -0.6732 -0.00000
95 -0.6212 -0.00000
96 -0.4868 -0.00000
97 -0.3179 -0.00000
98 -0.2840 -0.00000
99 -0.1026 -0.00000
100 -0.0283 0.00000
101 0.0262 0.00000
102 0.1682 0.00000
103 0.1954 0.00000
104 0.2284 0.00000
105 0.2906 0.00000
106 0.3408 0.00000
107 0.3976 0.00000
108 0.4131 0.00000
109 0.4850 0.00000
110 0.5243 0.00000
111 0.5373 0.00000
112 0.5700 0.00000
113 0.6332 0.00000
114 0.6679 0.00000
115 0.7020 0.00000
116 0.7240 0.00000
117 0.7440 0.00000
118 0.7732 0.00000
119 0.8149 0.00000
120 0.8558 0.00000
121 0.8726 0.00000
122 0.8847 0.00000
123 0.9036 0.00000
124 0.9276 0.00000
125 0.9634 0.00000
126 1.0315 0.00000
127 1.0538 0.00000
128 1.0717 0.00000
129 1.0876 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
10.182 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.000 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.000 -0.000 8.448 0.005 -0.005 -18.667 -0.009 0.010
0.010 0.014 0.005 8.441 0.002 -0.009 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.015 -0.193 -0.115 0.002 -0.030 -0.018
-3.078 1.331 -0.010 0.155 0.085 -0.001 0.017 0.010
0.015 -0.010 1.593 -0.006 0.004 0.136 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.115 0.085 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3119.59531 5920.51188 6960.75652 1277.15527 1120.46382 -1063.22106
Hartree 5168.32535 7943.67895 9222.74950 1074.09692 956.80608 -1014.32019
E(xc) -724.62371 -724.01990 -724.82642 0.44258 0.35399 0.04537
Local -10269.33237-15825.42831-18189.14463 -2310.22075 -2062.91225 2089.59894
n-local -63.38106 -63.77525 -65.71410 0.76633 1.07755 0.67497
augment 10.04206 9.26563 11.86283 -2.13743 -0.61621 -0.47750
Kinetic 2738.80576 2722.57300 2760.46181 -45.13168 -15.63215 -11.34704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8059245 -4.4312540 -11.0917402 -5.0287697 -0.4591685 0.9534815
in kB -1.3896084 -0.7888505 -1.9745483 -0.8952201 -0.0817410 0.1697385
external PRESSURE = -1.3843357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.378E+02 0.782E+02 -.733E+02 -.357E+02 -.774E+02 0.706E+02 -.789E+00 -.239E+01 0.251E+01 -.253E-04 -.143E-04 0.659E-04
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0.136E+03 0.648E+02 -.552E+02 -.136E+03 -.663E+02 0.558E+02 -.267E+00 0.152E+01 -.619E+00 -.599E-04 0.812E-04 0.610E-04
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-.345E+02 0.103E+03 -.196E+02 0.343E+02 -.111E+03 0.176E+02 0.262E+00 0.780E+01 0.199E+01 -.119E-04 -.218E-04 0.156E-04
0.211E+02 0.221E+01 0.323E+02 -.221E+02 -.125E+01 -.354E+02 0.278E+01 -.319E+01 0.333E+01 -.116E-04 0.580E-05 0.839E-05
0.292E+01 -.458E+01 -.807E+02 -.294E+01 0.653E+01 0.856E+02 0.991E-01 -.200E+01 -.495E+01 -.832E-05 -.283E-05 0.246E-04
0.385E+02 0.688E+02 -.199E+02 -.408E+02 -.737E+02 0.202E+02 0.245E+01 0.467E+01 -.206E+00 -.541E-05 -.610E-05 0.224E-04
0.361E+02 0.784E+02 0.172E+02 -.375E+02 -.836E+02 -.175E+02 0.142E+01 0.518E+01 0.339E+00 0.156E-05 0.187E-04 0.160E-04
0.348E+02 -.550E+01 0.700E+02 -.362E+02 0.783E+01 -.746E+02 0.141E+01 -.233E+01 0.459E+01 -.406E-05 0.166E-04 0.631E-05
0.558E+02 0.719E+01 -.211E+02 -.589E+02 -.498E+01 0.250E+02 0.304E+01 -.222E+01 -.386E+01 -.217E-05 0.945E-05 0.151E-04
-.231E+02 0.128E+03 -.134E+02 0.239E+02 -.137E+03 0.133E+02 -.770E+00 0.825E+01 0.881E-01 -.656E-05 0.243E-04 0.292E-04
0.148E+02 0.312E+02 0.111E+03 -.180E+02 -.320E+02 -.119E+03 0.318E+01 0.810E+00 0.763E+01 -.224E-04 0.635E-05 -.282E-04
-.592E+02 0.209E+02 -.402E+02 0.605E+02 -.221E+02 0.427E+02 -.136E+01 0.126E+01 -.248E+01 -.224E-05 -.975E-05 -.361E-06
-.716E+02 0.127E+01 0.336E+02 0.736E+02 -.129E+01 -.360E+02 -.197E+01 0.288E-01 0.236E+01 -.174E-05 0.939E-05 0.377E-05
0.110E+02 -.532E+02 -.266E+02 -.127E+02 0.557E+02 0.269E+02 0.167E+01 -.256E+01 -.278E+00 -.273E-04 0.482E-05 -.147E-04
-.357E+00 0.125E+02 -.529E+02 -.674E+00 -.147E+02 0.548E+02 0.101E+01 0.219E+01 -.196E+01 -.236E-04 -.118E-04 -.387E-05
0.257E+02 -.392E+02 0.156E+01 -.287E+02 0.392E+02 -.132E+01 0.298E+01 0.245E-02 -.259E+00 -.574E-05 0.797E-05 0.991E-07
-.229E+02 -.658E+02 0.587E+00 0.239E+02 0.687E+02 -.496E-01 -.102E+01 -.286E+01 -.570E+00 -.117E-04 -.432E-05 -.416E-05
0.174E+02 0.310E+02 0.666E+02 -.209E+02 -.364E+02 -.699E+02 0.351E+01 0.542E+01 0.320E+01 0.539E-05 0.265E-04 0.120E-04
-.905E+02 -.258E+02 0.533E+02 0.972E+02 0.263E+02 -.559E+02 -.670E+01 -.555E+00 0.259E+01 -.330E-04 0.958E-06 0.167E-04
-.795E+02 0.410E+02 -.383E+02 0.840E+02 -.462E+02 0.403E+02 -.449E+01 0.521E+01 -.202E+01 -.193E-06 -.192E-04 -.123E-04
-.681E+02 -.734E+02 0.135E+02 0.716E+02 0.789E+02 -.162E+02 -.356E+01 -.557E+01 0.277E+01 -.729E-05 0.339E-06 -.215E-04
-----------------------------------------------------------------------------------------------
-.441E+02 0.227E+02 0.920E+02 0.355E-12 -.213E-12 -.323E-12 0.441E+02 -.226E+02 -.920E+02 -.769E-03 0.669E-03 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.91983 10.42741 6.35646 -0.007593 -0.018249 0.020959
11.29775 8.24805 8.55322 0.003341 0.002156 -0.002918
14.04920 10.11775 6.19955 -1.718228 2.254621 -0.099747
17.33901 7.22576 4.62152 -0.001139 0.030178 -0.017630
15.41804 8.07113 6.92574 1.355811 -1.619261 -0.131731
15.03342 5.23194 3.99828 -0.004949 0.010706 -0.005744
10.34873 9.76736 8.02230 -0.023191 0.011293 -0.001578
12.57708 11.26975 6.29368 -0.027860 0.265475 -0.163445
7.19123 9.43988 8.36239 -0.014397 0.002542 -0.001297
5.52062 7.77834 10.21156 0.003425 -0.002154 0.003312
7.06986 6.46522 7.87487 0.000005 -0.006115 -0.012251
17.19573 7.89715 6.37623 -0.227686 -0.333504 0.250882
16.86049 5.44403 4.35288 0.013019 0.010281 0.040430
19.18704 10.29484 6.88138 0.025784 -0.088343 0.020021
18.90961 12.46737 8.94202 0.196999 0.068026 0.112819
18.00565 12.98954 6.09523 0.005428 0.027080 0.253749
10.44591 10.97280 9.15129 0.001586 -0.013245 -0.007023
8.76110 9.32759 7.90327 0.007192 -0.000108 0.002155
12.62500 12.15819 7.72013 -0.014188 -0.028731 0.042399
12.58669 12.28752 4.97688 -0.097446 0.078782 -0.074731
18.05451 6.91568 7.39663 0.175319 -0.020392 -0.013320
17.87516 9.39786 6.45162 0.051733 0.155913 -0.021274
17.31894 4.67141 5.76696 -0.006263 -0.003417 -0.022068
17.75203 4.70411 3.15455 0.003230 -0.001295 -0.002012
6.60171 7.86545 8.83389 0.004117 0.004174 0.000389
7.10641 6.71254 6.17061 -0.002849 0.005483 0.002081
4.09543 8.74505 10.10384 -0.002967 0.002312 0.002740
18.72224 11.91646 7.28757 -0.084418 0.014887 -0.166432
18.33533 12.60870 4.45162 0.030189 -0.049564 -0.050058
20.50037 12.86369 9.48442 -0.079625 -0.021062 -0.008985
10.90638 9.61876 5.60596 -0.004281 -0.003266 -0.002458
10.17186 11.17086 6.02648 0.006907 -0.004124 0.000802
11.15952 11.61546 8.95544 0.007327 0.008650 -0.003169
11.19813 7.42809 7.82574 -0.001745 -0.003587 0.002650
10.91752 7.88691 9.52077 0.003087 -0.003315 0.000237
12.36912 8.46760 8.67762 0.003005 -0.006124 0.004530
15.00262 10.67072 6.18793 -0.042688 -0.035639 0.070018
14.00642 9.50595 5.28497 -0.329473 0.311895 -0.132457
14.07814 9.43452 7.06101 -1.068290 1.410354 -0.006941
13.38274 12.74428 7.87443 0.001549 0.008754 -0.012828
13.43696 12.46371 4.54532 -0.006450 0.007341 0.027991
7.01755 10.35275 9.53262 0.001280 -0.000480 -0.001837
6.42546 9.97073 7.19695 0.000327 0.001321 -0.002822
5.13387 6.34444 10.33355 0.001887 -0.002157 0.002636
6.21169 8.26512 11.44007 0.003601 0.002494 -0.000190
8.44762 6.03144 8.24850 -0.000372 0.000080 -0.001171
6.07583 5.39686 8.17897 0.001050 0.001606 0.001087
7.89940 7.19258 5.75152 -0.000817 -0.000218 0.000045
6.25215 6.92585 5.66051 -0.000654 0.001316 0.001389
4.08948 9.69677 10.46057 0.002864 0.002658 0.000309
3.41522 8.62635 9.35738 -0.001001 -0.002487 -0.000936
16.75655 7.86113 3.93238 0.002215 -0.001408 -0.024304
18.39884 7.32868 4.32767 0.001317 0.000548 -0.008795
18.00798 5.97288 7.13438 0.001284 0.028650 0.006822
14.84458 8.73066 6.25739 1.769347 -2.232714 0.210474
15.38161 8.50074 7.93850 0.076009 -0.039817 0.026496
14.91444 7.09296 6.96148 0.094014 -0.152979 0.048625
14.75332 4.16989 3.92843 0.001393 -0.001527 0.002626
14.75651 5.71561 3.04764 -0.002439 -0.008309 -0.000364
14.42075 5.69053 4.78919 0.006976 -0.009974 0.010001
17.39863 3.70448 5.73326 0.007378 0.000594 -0.002191
17.35575 4.62388 2.27375 -0.000276 -0.000359 -0.004303
19.84723 9.71854 8.09105 -0.002304 0.011199 -0.008965
20.13903 10.28625 5.73172 -0.005485 0.014693 -0.004606
18.09149 13.71259 9.04413 -0.020895 -0.005510 -0.015385
18.42585 11.40915 9.87255 -0.018301 -0.010149 -0.024448
16.51357 12.97125 6.21799 -0.019652 -0.009143 -0.021122
18.51352 14.36505 6.37585 -0.008424 -0.007880 -0.032787
17.84770 11.83374 4.00887 -0.013727 -0.012942 -0.033654
19.28580 12.67487 4.09445 0.019999 0.003589 -0.020753
21.14134 12.12058 9.75526 -0.018097 0.019313 -0.011300
21.00869 13.64676 9.07846 -0.011823 -0.019414 0.011357
-----------------------------------------------------------------------------------
total drift: 0.002733 0.032212 -0.004589
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.7897680420 eV
energy without entropy= -381.8408329183 energy(sigma->0) = -381.80678967
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.682 1.519 0.020 2.221
4 0.672 1.491 0.013 2.176
5 0.681 1.524 0.018 2.222
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.675 0.962 0.316 1.954
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.245 2.944 0.011 4.200
21 1.244 2.948 0.011 4.203
22 1.235 2.975 0.005 4.215
23 1.242 2.950 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.163 0.002 0.000 0.166
39 0.162 0.003 0.000 0.165
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.004 0.000 0.166
56 0.162 0.002 0.000 0.165
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.81 3.04 91.98
total amount of memory used by VASP MPI-rank0 1508469. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 111.153
User time (sec): 107.822
System time (sec): 3.331
Elapsed time (sec): 111.319
Maximum memory used (kb): 2853144.
Average memory used (kb): N/A
Minor page faults: 259440
Major page faults: 0
Voluntary context switches: 2300