./iterations/neb0_image05_iter5_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 2024.09.28 23:17:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 55 1.09 56 1.10 57 1.11 12 1.86
6 0.597 0.776 0.490- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.606 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 12 1.65 14 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.343 0.460 0.566- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.72
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.359 0.491 0.610- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.475 0.577 0.423- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.09
56 0.529 0.544 0.460- 5 1.10
57 0.536 0.631 0.481- 5 1.11
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.532 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212845490 0.527283660 0.322420260
0.264808890 0.397123450 0.273545110
0.134616340 0.456063980 0.223669940
0.647354680 0.638516570 0.490228160
0.551018160 0.580800140 0.491957140
0.597414140 0.775641610 0.490135920
0.266774760 0.490305850 0.280578190
0.166153300 0.535787240 0.241415530
0.358230710 0.539494800 0.356650960
0.447259700 0.475040870 0.357194580
0.372573990 0.422413440 0.481142320
0.607916830 0.574702120 0.442561190
0.645003100 0.725202810 0.445460320
0.638136290 0.422033200 0.438723580
0.573295140 0.320610850 0.368375940
0.568118500 0.366587680 0.563187160
0.279400200 0.523466350 0.182823500
0.306759980 0.510588530 0.351574990
0.190634410 0.561608590 0.147136330
0.130801920 0.596911800 0.268302880
0.605516010 0.582961060 0.332692520
0.627528930 0.500012660 0.466625240
0.640650830 0.714416020 0.334939080
0.692607620 0.766524280 0.461083570
0.393011570 0.476588830 0.398253330
0.343489430 0.460210900 0.566471540
0.468967500 0.554629140 0.363077270
0.592854350 0.369924990 0.456947310
0.603397600 0.385353270 0.650333530
0.608293600 0.257984780 0.331069860
0.201239970 0.498676900 0.380889550
0.220678730 0.578107890 0.346594240
0.253846940 0.543504910 0.152065390
0.259663850 0.374157330 0.339414850
0.296542480 0.378109180 0.246777580
0.238044920 0.380013840 0.228861810
0.108098590 0.462240630 0.173612830
0.119083290 0.438304940 0.285846540
0.157027900 0.416262250 0.200038780
0.172169270 0.584696830 0.103917820
0.102432200 0.584573810 0.294389470
0.374628550 0.559469700 0.266753040
0.357107500 0.598339630 0.417690280
0.471454820 0.422674590 0.410030310
0.449542990 0.457697380 0.260650620
0.341119990 0.373225170 0.440798740
0.412072210 0.388145710 0.520361730
0.311865170 0.476683130 0.555538730
0.359488970 0.490578390 0.610472030
0.492255610 0.569712980 0.317614320
0.474928830 0.576957220 0.423020300
0.643210330 0.640070780 0.563356160
0.681407660 0.619743210 0.477826670
0.617893810 0.625363140 0.310885010
0.550989490 0.570932970 0.563677940
0.529170080 0.543857980 0.460043890
0.536376000 0.630842340 0.480619410
0.596652800 0.826057990 0.460755010
0.599465200 0.781150360 0.563083150
0.565335750 0.751467510 0.474939960
0.648713270 0.751820400 0.296996710
0.692954090 0.801577150 0.505705390
0.649713770 0.417024660 0.341996670
0.677353810 0.401704440 0.493544410
0.531511890 0.288669960 0.401217580
0.565111620 0.363543250 0.288757520
0.530988050 0.415970130 0.569594420
0.550961210 0.297160050 0.575079920
0.609951870 0.433932380 0.665268120
0.630396960 0.356227240 0.663426540
0.632933950 0.269043870 0.286817950
0.617859500 0.220221240 0.372299510
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)
0.21284549 0.52728366 0.32242026
0.26480889 0.39712345 0.27354511
0.13461634 0.45606398 0.22366994
0.64735468 0.63851657 0.49022816
0.55101816 0.58080014 0.49195714
0.59741414 0.77564161 0.49013592
0.26677476 0.49030585 0.28057819
0.16615330 0.53578724 0.24141553
0.35823071 0.53949480 0.35665096
0.44725970 0.47504087 0.35719458
0.37257399 0.42241344 0.48114232
0.60791683 0.57470212 0.44256119
0.64500310 0.72520281 0.44546032
0.63813629 0.42203320 0.43872358
0.57329514 0.32061085 0.36837594
0.56811850 0.36658768 0.56318716
0.27940020 0.52346635 0.18282350
0.30675998 0.51058853 0.35157499
0.19063441 0.56160859 0.14713633
0.13080192 0.59691180 0.26830288
0.60551601 0.58296106 0.33269252
0.62752893 0.50001266 0.46662524
0.64065083 0.71441602 0.33493908
0.69260762 0.76652428 0.46108357
0.39301157 0.47658883 0.39825333
0.34348943 0.46021090 0.56647154
0.46896750 0.55462914 0.36307727
0.59285435 0.36992499 0.45694731
0.60339760 0.38535327 0.65033353
0.60829360 0.25798478 0.33106986
0.20123997 0.49867690 0.38088955
0.22067873 0.57810789 0.34659424
0.25384694 0.54350491 0.15206539
0.25966385 0.37415733 0.33941485
0.29654248 0.37810918 0.24677758
0.23804492 0.38001384 0.22886181
0.10809859 0.46224063 0.17361283
0.11908329 0.43830494 0.28584654
0.15702790 0.41626225 0.20003878
0.17216927 0.58469683 0.10391782
0.10243220 0.58457381 0.29438947
0.37462855 0.55946970 0.26675304
0.35710750 0.59833963 0.41769028
0.47145482 0.42267459 0.41003031
0.44954299 0.45769738 0.26065062
0.34111999 0.37322517 0.44079874
0.41207221 0.38814571 0.52036173
0.31186517 0.47668313 0.55553873
0.35948897 0.49057839 0.61047203
0.49225561 0.56971298 0.31761432
0.47492883 0.57695722 0.42302030
0.64321033 0.64007078 0.56335616
0.68140766 0.61974321 0.47782667
0.61789381 0.62536314 0.31088501
0.55098949 0.57093297 0.56367794
0.52917008 0.54385798 0.46004389
0.53637600 0.63084234 0.48061941
0.59665280 0.82605799 0.46075501
0.59946520 0.78115036 0.56308315
0.56533575 0.75146751 0.47493996
0.64871327 0.75182040 0.29699671
0.69295409 0.80157715 0.50570539
0.64971377 0.41702466 0.34199667
0.67735381 0.40170444 0.49354441
0.53151189 0.28866996 0.40121758
0.56511162 0.36354325 0.28875752
0.53098805 0.41597013 0.56959442
0.55096121 0.29716005 0.57507992
0.60995187 0.43393238 0.66526812
0.63039696 0.35622724 0.66342654
0.63293395 0.26904387 0.28681795
0.61785950 0.22022124 0.37229951
position of ions in cartesian coordinates (Angst):
6.38536470 10.54567320 4.83630390
7.94426670 7.94246900 4.10317665
4.03849020 9.12127960 3.35504910
19.42064040 12.77033140 7.35342240
16.53054480 11.61600280 7.37935710
17.92242420 15.51283220 7.35203880
8.00324280 9.80611700 4.20867285
4.98459900 10.71574480 3.62123295
10.74692130 10.78989600 5.34976440
13.41779100 9.50081740 5.35791870
11.17721970 8.44826880 7.21713480
18.23750490 11.49404240 6.63841785
19.35009300 14.50405620 6.68190480
19.14408870 8.44066400 6.58085370
17.19885420 6.41221700 5.52563910
17.04355500 7.33175360 8.44780740
8.38200600 10.46932700 2.74235250
9.20279940 10.21177060 5.27362485
5.71903230 11.23217180 2.20704495
3.92405760 11.93823600 4.02454320
18.16548030 11.65922120 4.99038780
18.82586790 10.00025320 6.99937860
19.21952490 14.28832040 5.02408620
20.77822860 15.33048560 6.91625355
11.79034710 9.53177660 5.97379995
10.30468290 9.20421800 8.49707310
14.06902500 11.09258280 5.44615905
17.78563050 7.39849980 6.85420965
18.10192800 7.70706540 9.75500295
18.24880800 5.15969560 4.96604790
6.03719910 9.97353800 5.71334325
6.62036190 11.56215780 5.19891360
7.61540820 10.87009820 2.28098085
7.78991550 7.48314660 5.09122275
8.89627440 7.56218360 3.70166370
7.14134760 7.60027680 3.43292715
3.24295770 9.24481260 2.60419245
3.57249870 8.76609880 4.28769810
4.71083700 8.32524500 3.00058170
5.16507810 11.69393660 1.55876730
3.07296600 11.69147620 4.41584205
11.23885650 11.18939400 4.00129560
10.71322500 11.96679260 6.26535420
14.14364460 8.45349180 6.15045465
13.48628970 9.15394760 3.90975930
10.23359970 7.46450340 6.61198110
12.36216630 7.76291420 7.80542595
9.35595510 9.53366260 8.33308095
10.78466910 9.81156780 9.15708045
14.76766830 11.39425960 4.76421480
14.24786490 11.53914440 6.34530450
19.29630990 12.80141560 8.45034240
20.44222980 12.39486420 7.16740005
18.53681430 12.50726280 4.66327515
16.52968470 11.41865940 8.45516910
15.87510240 10.87715960 6.90065835
16.09128000 12.61684680 7.20929115
17.89958400 16.52115980 6.91132515
17.98395600 15.62300720 8.44624725
16.96007250 15.02935020 7.12409940
19.46139810 15.03640800 4.45495065
20.78862270 16.03154300 7.58558085
19.49141310 8.34049320 5.12995005
20.32061430 8.03408880 7.40316615
15.94535670 5.77339920 6.01826370
16.95334860 7.27086500 4.33136280
15.92964150 8.31940260 8.54391630
16.52883630 5.94320100 8.62619880
18.29855610 8.67864760 9.97902180
18.91190880 7.12454480 9.95139810
18.98801850 5.38087740 4.30226925
18.53578500 4.40442480 5.58449265
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2392
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) : 0.1450323E+04 (-0.4420916E+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 = 14625.81568468
-Hartree energ DENC = -20143.13944902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08337527
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01090756
eigenvalues EBANDS = -1102.29713634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.32333433 eV
energy without entropy = 1450.31242677 energy(sigma->0) = 1450.31969848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217602E+04 (-0.1142849E+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 = 14625.81568468
-Hartree energ DENC = -20143.13944902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08337527
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06057353
eigenvalues EBANDS = -2319.94872832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.72140832 eV
energy without entropy = 232.66083479 energy(sigma->0) = 232.70121715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5974638E+03 (-0.5941752E+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 = 14625.81568468
-Hartree energ DENC = -20143.13944902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08337527
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02196991
eigenvalues EBANDS = -2917.37395913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.74242611 eV
energy without entropy = -364.76439602 energy(sigma->0) = -364.74974941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6849335E+02 (-0.6825813E+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 = 14625.81568468
-Hartree energ DENC = -20143.13944902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08337527
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948262
eigenvalues EBANDS = -2985.88482010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23577437 eV
energy without entropy = -433.27525698 energy(sigma->0) = -433.24893524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1506764E+01 (-0.1503988E+01)
number of electron 184.0000118 magnetization
augmentation part 8.2867300 magnetization
Broyden mixing:
rms(total) = 0.42623E+01 rms(broyden)= 0.42598E+01
rms(prec ) = 0.44221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20143.13944902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08337527
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03975982
eigenvalues EBANDS = -2987.39186167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.74253874 eV
energy without entropy = -434.78229856 energy(sigma->0) = -434.75579201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4582145E+02 (-0.1479825E+02)
number of electron 184.0000097 magnetization
augmentation part 6.3905845 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20571.36155374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.34241937
PAW double counting = 10125.89851578 -9980.40747262
entropy T*S EENTRO = 0.05080314
eigenvalues EBANDS = -2533.50118775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92108554 eV
energy without entropy = -388.97188869 energy(sigma->0) = -388.93801992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3428843E+01 (-0.1348976E+01)
number of electron 184.0000096 magnetization
augmentation part 6.1004470 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
1.2863 1.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20713.96278291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50422826
PAW double counting = 15021.58165680 -14876.80868466
entropy T*S EENTRO = 0.03247576
eigenvalues EBANDS = -2394.89652577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49224225 eV
energy without entropy = -385.52471801 energy(sigma->0) = -385.50306750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1453337E+01 (-0.2412211E+00)
number of electron 184.0000099 magnetization
augmentation part 6.1957294 magnetization
Broyden mixing:
rms(total) = 0.43686E+00 rms(broyden)= 0.43678E+00
rms(prec ) = 0.45613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2594 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20787.74378728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.47957208
PAW double counting = 17245.24598362 -17100.68777836
entropy T*S EENTRO = 0.03608404
eigenvalues EBANDS = -2323.42637000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03890563 eV
energy without entropy = -384.07498967 energy(sigma->0) = -384.05093364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5397112E+00 (-0.1623118E+00)
number of electron 184.0000099 magnetization
augmentation part 6.1686382 magnetization
Broyden mixing:
rms(total) = 0.12984E+00 rms(broyden)= 0.12970E+00
rms(prec ) = 0.14809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
2.2866 1.1150 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20869.72384654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61084557
PAW double counting = 18926.16141631 -18781.90956949
entropy T*S EENTRO = 0.01611231
eigenvalues EBANDS = -2244.71154282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49919439 eV
energy without entropy = -383.51530670 energy(sigma->0) = -383.50456516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8362418E-01 (-0.1617894E-01)
number of electron 184.0000098 magnetization
augmentation part 6.1593928 magnetization
Broyden mixing:
rms(total) = 0.10510E+00 rms(broyden)= 0.10505E+00
rms(prec ) = 0.12268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
2.2553 1.2138 0.9262 0.9996 0.9996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20887.80101135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09082979
PAW double counting = 19001.06233996 -18856.78273305
entropy T*S EENTRO = 0.04256273
eigenvalues EBANDS = -2227.08494857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41557021 eV
energy without entropy = -383.45813294 energy(sigma->0) = -383.42975779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1821841E-01 (-0.4341346E-01)
number of electron 184.0000098 magnetization
augmentation part 6.1595484 magnetization
Broyden mixing:
rms(total) = 0.75753E-01 rms(broyden)= 0.75595E-01
rms(prec ) = 0.90341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
2.2707 1.3409 0.9449 0.9449 0.8107 0.8107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20901.26932675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30975165
PAW double counting = 18999.04497689 -18854.71544203
entropy T*S EENTRO = 0.03628089
eigenvalues EBANDS = -2213.86098272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39735180 eV
energy without entropy = -383.43363269 energy(sigma->0) = -383.40944543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2573927E-01 (-0.4590074E-02)
number of electron 184.0000098 magnetization
augmentation part 6.1560244 magnetization
Broyden mixing:
rms(total) = 0.71078E-01 rms(broyden)= 0.71008E-01
rms(prec ) = 0.85366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
2.2683 1.3137 1.0210 1.0210 0.9096 0.6294 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20911.72346593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54103077
PAW double counting = 19019.44241886 -18875.09353613
entropy T*S EENTRO = 0.04734441
eigenvalues EBANDS = -2203.64279478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37161252 eV
energy without entropy = -383.41895693 energy(sigma->0) = -383.38739399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1012156E-01 (-0.7194263E-02)
number of electron 184.0000098 magnetization
augmentation part 6.1544033 magnetization
Broyden mixing:
rms(total) = 0.62047E-01 rms(broyden)= 0.61906E-01
rms(prec ) = 0.74694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.0791 2.0791 1.0674 1.0674 0.8043 0.8043 0.5626 0.5626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20916.48324547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61669372
PAW double counting = 19014.39985044 -18870.03967727
entropy T*S EENTRO = 0.05071149
eigenvalues EBANDS = -2198.96321414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36149097 eV
energy without entropy = -383.41220246 energy(sigma->0) = -383.37839480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1153523E-01 (-0.9236184E-02)
number of electron 184.0000098 magnetization
augmentation part 6.1517787 magnetization
Broyden mixing:
rms(total) = 0.59472E-01 rms(broyden)= 0.59245E-01
rms(prec ) = 0.70739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.3949 2.3949 1.1193 1.1193 0.8496 0.8496 0.6633 0.6633 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20930.66827660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82627098
PAW double counting = 18982.47666138 -18838.07439187
entropy T*S EENTRO = 0.05224618
eigenvalues EBANDS = -2185.01985608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34995574 eV
energy without entropy = -383.40220192 energy(sigma->0) = -383.36737113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7912039E-02 (-0.6000961E-02)
number of electron 184.0000098 magnetization
augmentation part 6.1514679 magnetization
Broyden mixing:
rms(total) = 0.31768E-01 rms(broyden)= 0.31503E-01
rms(prec ) = 0.40790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
2.6808 2.6808 1.0954 1.0954 0.8869 0.7848 0.7848 0.6455 0.6455 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20944.90400773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05113314
PAW double counting = 18979.20695372 -18834.77755209
entropy T*S EENTRO = 0.05180225
eigenvalues EBANDS = -2171.02776326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34204370 eV
energy without entropy = -383.39384595 energy(sigma->0) = -383.35931111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1458928E-02 (-0.9199382E-03)
number of electron 184.0000098 magnetization
augmentation part 6.1501058 magnetization
Broyden mixing:
rms(total) = 0.28492E-01 rms(broyden)= 0.28436E-01
rms(prec ) = 0.34260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.7247 2.7247 1.0933 1.0933 0.9280 0.8414 0.8414 0.6163 0.6163 0.3531
0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20955.17651825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18628603
PAW double counting = 18965.86310751 -18821.41749922
entropy T*S EENTRO = 0.04899701
eigenvalues EBANDS = -2160.90526598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34350262 eV
energy without entropy = -383.39249964 energy(sigma->0) = -383.35983496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1515868E-02 (-0.3578809E-03)
number of electron 184.0000098 magnetization
augmentation part 6.1501601 magnetization
Broyden mixing:
rms(total) = 0.19627E-01 rms(broyden)= 0.19556E-01
rms(prec ) = 0.25503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
3.4114 2.5018 1.1026 1.1026 1.1128 0.6503 0.6503 0.9215 0.7602 0.7602
0.4227 0.4227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20957.36134866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20181197
PAW double counting = 18958.46436381 -18814.01507528
entropy T*S EENTRO = 0.05054022
eigenvalues EBANDS = -2158.74270083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34501849 eV
energy without entropy = -383.39555872 energy(sigma->0) = -383.36186523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9970407E-02 (-0.5002546E-03)
number of electron 184.0000098 magnetization
augmentation part 6.1481251 magnetization
Broyden mixing:
rms(total) = 0.21221E-01 rms(broyden)= 0.21199E-01
rms(prec ) = 0.24947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
3.7331 2.5073 1.4111 1.3135 1.0035 0.9256 0.9256 0.7684 0.7684 0.6128
0.6128 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20967.70970579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30499657
PAW double counting = 18946.74390663 -18802.28836493
entropy T*S EENTRO = 0.05066515
eigenvalues EBANDS = -2148.51387680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35498890 eV
energy without entropy = -383.40565405 energy(sigma->0) = -383.37187728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7872271E-02 (-0.4045413E-03)
number of electron 184.0000098 magnetization
augmentation part 6.1481143 magnetization
Broyden mixing:
rms(total) = 0.13215E-01 rms(broyden)= 0.13158E-01
rms(prec ) = 0.15771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
4.3346 2.4894 2.0165 1.3832 1.0423 1.0423 0.9883 0.8230 0.7883 0.7883
0.6128 0.6128 0.4023 0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20972.86645433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33218455
PAW double counting = 18939.27716955 -18794.82014538
entropy T*S EENTRO = 0.05110422
eigenvalues EBANDS = -2143.39411005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36286117 eV
energy without entropy = -383.41396539 energy(sigma->0) = -383.37989591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1118599E-01 (-0.3154808E-03)
number of electron 184.0000098 magnetization
augmentation part 6.1483214 magnetization
Broyden mixing:
rms(total) = 0.11211E-01 rms(broyden)= 0.11169E-01
rms(prec ) = 0.12850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
5.5747 2.7010 2.4942 1.1514 1.1514 1.1269 1.1269 1.0387 0.7508 0.7508
0.6138 0.6138 0.7044 0.4033 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20978.36418453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34492443
PAW double counting = 18933.63954945 -18789.18040778
entropy T*S EENTRO = 0.05014933
eigenvalues EBANDS = -2137.92146833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37404716 eV
energy without entropy = -383.42419649 energy(sigma->0) = -383.39076360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6066901E-02 (-0.1495687E-03)
number of electron 184.0000098 magnetization
augmentation part 6.1484558 magnetization
Broyden mixing:
rms(total) = 0.65675E-02 rms(broyden)= 0.65343E-02
rms(prec ) = 0.73391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
5.8133 2.7490 2.4714 1.1716 1.1205 1.1205 1.0453 1.0453 0.7894 0.7894
0.6137 0.6137 0.6978 0.6978 0.4024 0.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20981.05187806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35308135
PAW double counting = 18934.66277177 -18790.20342868
entropy T*S EENTRO = 0.05019147
eigenvalues EBANDS = -2135.24824218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38011406 eV
energy without entropy = -383.43030553 energy(sigma->0) = -383.39684455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2122260E-02 (-0.2030143E-04)
number of electron 184.0000098 magnetization
augmentation part 6.1484883 magnetization
Broyden mixing:
rms(total) = 0.61702E-02 rms(broyden)= 0.61652E-02
rms(prec ) = 0.69336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
5.9886 2.7138 2.4766 1.2340 1.2091 1.2091 0.9114 0.9114 0.9142 0.9142
0.6179 0.6179 0.7282 0.7282 0.7234 0.4030 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20981.53315619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35282672
PAW double counting = 18936.44698149 -18791.98716392
entropy T*S EENTRO = 0.05034904
eigenvalues EBANDS = -2134.76946372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38223632 eV
energy without entropy = -383.43258536 energy(sigma->0) = -383.39901933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2524234E-02 (-0.8952386E-05)
number of electron 184.0000098 magnetization
augmentation part 6.1484937 magnetization
Broyden mixing:
rms(total) = 0.62012E-02 rms(broyden)= 0.62000E-02
rms(prec ) = 0.69415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
6.6270 2.9789 2.3719 1.6082 1.6082 1.1185 1.1185 1.1512 0.6146 0.6146
0.7921 0.7921 0.9668 0.7999 0.7999 0.7294 0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20981.89911531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35029426
PAW double counting = 18939.06975733 -18794.60925051
entropy T*S EENTRO = 0.05029361
eigenvalues EBANDS = -2134.40413022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38476055 eV
energy without entropy = -383.43505416 energy(sigma->0) = -383.40152509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5074249E-02 (-0.5951840E-04)
number of electron 184.0000098 magnetization
augmentation part 6.1479702 magnetization
Broyden mixing:
rms(total) = 0.41487E-02 rms(broyden)= 0.41138E-02
rms(prec ) = 0.47180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
7.1300 3.4460 2.2397 2.2397 1.3810 1.3810 1.0134 1.0134 0.9416 0.9416
0.6146 0.6146 0.7864 0.7864 0.8506 0.8506 0.6975 0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20982.62951898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34509360
PAW double counting = 18944.17930995 -18799.71880321
entropy T*S EENTRO = 0.05020585
eigenvalues EBANDS = -2133.67351228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38983480 eV
energy without entropy = -383.44004065 energy(sigma->0) = -383.40657008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1630394E-02 (-0.1305086E-04)
number of electron 184.0000098 magnetization
augmentation part 6.1479184 magnetization
Broyden mixing:
rms(total) = 0.32462E-02 rms(broyden)= 0.32439E-02
rms(prec ) = 0.36041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
7.4478 3.6784 2.3696 2.3696 1.4184 1.4184 1.0649 1.0649 0.6144 0.6144
0.9099 0.9099 0.7986 0.7986 0.9604 0.9604 0.7884 0.6766 0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20982.81975462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34092636
PAW double counting = 18944.91418214 -18800.45359147
entropy T*S EENTRO = 0.05031301
eigenvalues EBANDS = -2133.48093089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39146519 eV
energy without entropy = -383.44177820 energy(sigma->0) = -383.40823620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8619520E-03 (-0.9002249E-05)
number of electron 184.0000098 magnetization
augmentation part 6.1481889 magnetization
Broyden mixing:
rms(total) = 0.15280E-02 rms(broyden)= 0.15101E-02
rms(prec ) = 0.17015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
7.5434 3.8345 2.3616 2.3616 1.3534 1.3534 1.2462 0.9704 0.9704 0.9492
0.9492 0.8954 0.8954 0.8116 0.8116 0.6144 0.6144 0.7186 0.7186 0.4029
0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20982.90679685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33805723
PAW double counting = 18944.15500816 -18799.69413650
entropy T*S EENTRO = 0.05038239
eigenvalues EBANDS = -2133.39223186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39232715 eV
energy without entropy = -383.44270954 energy(sigma->0) = -383.40912128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2848113E-03 (-0.1089120E-05)
number of electron 184.0000098 magnetization
augmentation part 6.1480792 magnetization
Broyden mixing:
rms(total) = 0.95054E-03 rms(broyden)= 0.95038E-03
rms(prec ) = 0.10940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
7.8556 4.0044 2.5607 2.5607 1.5530 1.5530 1.5184 1.3450 1.0095 1.0095
0.9156 0.9156 0.6144 0.6144 0.8043 0.8043 0.9204 0.7986 0.7986 0.7107
0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20982.97279040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33897456
PAW double counting = 18944.19220708 -18799.73168393
entropy T*S EENTRO = 0.05036113
eigenvalues EBANDS = -2133.32707067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39261196 eV
energy without entropy = -383.44297308 energy(sigma->0) = -383.40939900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7960656E-03 (-0.4241810E-05)
number of electron 184.0000098 magnetization
augmentation part 6.1479896 magnetization
Broyden mixing:
rms(total) = 0.84088E-03 rms(broyden)= 0.83864E-03
rms(prec ) = 0.95083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
8.1504 4.9140 2.6221 2.6221 1.5842 1.4472 1.4472 1.3178 1.0667 1.0017
1.0017 0.9396 0.9396 0.6144 0.6144 0.7994 0.7994 0.8372 0.8372 0.7288
0.7288 0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20983.06063325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33857247
PAW double counting = 18942.83021372 -18798.36976236
entropy T*S EENTRO = 0.05035911
eigenvalues EBANDS = -2133.23954798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39340802 eV
energy without entropy = -383.44376713 energy(sigma->0) = -383.41019439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1674001E-03 (-0.5774313E-06)
number of electron 184.0000098 magnetization
augmentation part 6.1479964 magnetization
Broyden mixing:
rms(total) = 0.38464E-03 rms(broyden)= 0.38383E-03
rms(prec ) = 0.44862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
8.3644 5.0646 2.6867 2.6867 1.7646 1.3564 1.3564 1.2263 1.2263 1.0659
1.0659 0.9432 0.9432 0.6144 0.6144 0.7991 0.7991 0.8433 0.8433 0.8291
0.8291 0.7410 0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20983.05677616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33759607
PAW double counting = 18943.06224790 -18798.60179787
entropy T*S EENTRO = 0.05035396
eigenvalues EBANDS = -2133.24258959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39357542 eV
energy without entropy = -383.44392938 energy(sigma->0) = -383.41036008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9142481E-04 (-0.4192698E-06)
number of electron 184.0000098 magnetization
augmentation part 6.1480498 magnetization
Broyden mixing:
rms(total) = 0.28818E-03 rms(broyden)= 0.28759E-03
rms(prec ) = 0.33749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
8.4839 5.3862 2.8661 2.5859 1.5505 1.5505 1.6240 1.6240 0.9938 0.9938
0.6144 0.6144 0.7984 0.7984 0.9718 0.9718 0.9979 0.9979 1.0394 0.9436
0.7586 0.7586 0.7144 0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20983.05862406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33708684
PAW double counting = 18942.81551831 -18798.35499217
entropy T*S EENTRO = 0.05034844
eigenvalues EBANDS = -2133.24039449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39366685 eV
energy without entropy = -383.44401529 energy(sigma->0) = -383.41044966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8233465E-04 (-0.1898190E-06)
number of electron 184.0000098 magnetization
augmentation part 6.1480497 magnetization
Broyden mixing:
rms(total) = 0.22298E-03 rms(broyden)= 0.22283E-03
rms(prec ) = 0.25716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
8.5643 5.6937 2.8633 2.5334 2.1595 2.1595 1.3198 1.3198 1.2556 1.1165
1.1165 1.0672 1.0672 0.6144 0.6144 0.9325 0.9325 0.7999 0.7999 0.9583
0.7864 0.7864 0.7670 0.7670 0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20983.06523151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33708692
PAW double counting = 18942.94983493 -18798.48930840
entropy T*S EENTRO = 0.05034161
eigenvalues EBANDS = -2133.23386301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39374918 eV
energy without entropy = -383.44409079 energy(sigma->0) = -383.41052972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6582309E-04 (-0.3465134E-06)
number of electron 184.0000098 magnetization
augmentation part 6.1480267 magnetization
Broyden mixing:
rms(total) = 0.33065E-03 rms(broyden)= 0.32971E-03
rms(prec ) = 0.36432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
8.6338 5.9208 3.3283 2.4801 2.4801 1.6112 1.6112 1.3649 1.3649 1.1164
1.1164 1.0732 1.0732 0.6144 0.6144 0.9336 0.9336 0.7994 0.7994 0.9924
0.8468 0.8468 0.7739 0.7739 0.7266 0.4029 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20983.08206818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33741410
PAW double counting = 18943.06145652 -18798.60095948
entropy T*S EENTRO = 0.05032336
eigenvalues EBANDS = -2133.21737160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39381501 eV
energy without entropy = -383.44413837 energy(sigma->0) = -383.41058946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1460278E-04 (-0.1358079E-06)
number of electron 184.0000098 magnetization
augmentation part 6.1480351 magnetization
Broyden mixing:
rms(total) = 0.15961E-03 rms(broyden)= 0.15829E-03
rms(prec ) = 0.17801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
8.6537 6.1964 3.7668 2.5077 2.4313 1.8473 1.8473 1.0955 1.0955 1.2803
1.2803 1.1480 1.1480 0.6144 0.6144 0.9181 0.9181 0.8005 0.8005 0.4029
0.4029 1.0317 0.8740 0.8740 0.7727 0.7727 0.8268 0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20983.08807570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33746959
PAW double counting = 18942.84717343 -18798.38669057
entropy T*S EENTRO = 0.05034452
eigenvalues EBANDS = -2133.21144116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39382961 eV
energy without entropy = -383.44417413 energy(sigma->0) = -383.41061112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1303390E-04 (-0.7929719E-07)
number of electron 184.0000098 magnetization
augmentation part 6.1480350 magnetization
Broyden mixing:
rms(total) = 0.22577E-03 rms(broyden)= 0.22557E-03
rms(prec ) = 0.25178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
8.6625 6.4582 3.8730 2.5969 2.4072 1.8232 1.5264 1.5264 1.1525 1.1525
1.3661 0.6144 0.6144 1.1232 1.0842 1.0842 0.9399 0.9399 0.7992 0.7992
0.9457 0.9457 0.4029 0.4029 0.8318 0.8318 0.7686 0.7686 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20983.09256167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33751858
PAW double counting = 18942.77668600 -18798.31620184
entropy T*S EENTRO = 0.05035174
eigenvalues EBANDS = -2133.20702572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39384264 eV
energy without entropy = -383.44419438 energy(sigma->0) = -383.41062655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8209525E-05 (-0.4813867E-07)
number of electron 184.0000098 magnetization
augmentation part 6.1480350 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.81568468
-Hartree energ DENC = -20983.09246810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33745633
PAW double counting = 18942.93216857 -18798.47169085
entropy T*S EENTRO = 0.05033877
eigenvalues EBANDS = -2133.20704584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39385085 eV
energy without entropy = -383.44418962 energy(sigma->0) = -383.41063044
--------------------------------------------------------------------------------------------------------
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 -57.5841 2 -57.4230 3 -57.9643 4 -57.6547 5 -57.5571
6 -58.0304 7 -93.0681 8 -93.5207 9 -93.0467 10 -92.7754
11 -92.7601 12 -93.1859 13 -93.5844 14 -93.1311 15 -92.8117
16 -92.7757 17 -79.3692 18 -79.7096 19 -80.4314 20 -80.2443
21 -79.5229 22 -79.8133 23 -80.5039 24 -80.3083 25 -71.9681
26 -72.2014 27 -72.2597 28 -71.9251 29 -72.1381 30 -72.3088
31 -41.7008 32 -41.6071 33 -43.4121 34 -41.2178 35 -41.1727
36 -41.2808 37 -41.7605 38 -41.7966 39 -41.7307 40 -44.7598
41 -44.6918 42 -39.7470 43 -39.7283 44 -39.6937 45 -39.7630
46 -39.7097 47 -39.7827 48 -42.8997 49 -42.9232 50 -42.8884
51 -42.9860 52 -41.7694 53 -41.6884 54 -43.5382 55 -41.4533
56 -41.4006 57 -41.4934 58 -41.8276 59 -41.8538 60 -41.8008
61 -44.8217 62 -44.7467 63 -39.9149 64 -39.8313 65 -39.8335
66 -39.8105 67 -39.7248 68 -39.7833 69 -42.9008 70 -42.9012
71 -43.0148 72 -43.0372
E-fermi : -5.1676 XC(G=0): -1.0282 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0671 2.00000
2 -25.0091 2.00000
3 -24.5232 2.00000
4 -24.4516 2.00000
5 -24.1616 2.00000
6 -24.0617 2.00000
7 -23.6504 2.00000
8 -23.5297 2.00000
9 -20.5351 2.00000
10 -20.5017 2.00000
11 -20.3264 2.00000
12 -20.3123 2.00000
13 -19.5429 2.00000
14 -19.5367 2.00000
15 -17.3083 2.00000
16 -17.2262 2.00000
17 -16.8357 2.00000
18 -16.6982 2.00000
19 -16.4352 2.00000
20 -16.2743 2.00000
21 -13.7196 2.00000
22 -13.5947 2.00000
23 -13.3750 2.00000
24 -13.2279 2.00000
25 -12.8104 2.00000
26 -12.7490 2.00000
27 -12.5693 2.00000
28 -12.5132 2.00000
29 -12.2639 2.00000
30 -12.1385 2.00000
31 -11.6997 2.00000
32 -11.6315 2.00000
33 -11.4253 2.00000
34 -11.3507 2.00000
35 -11.2993 2.00000
36 -11.2968 2.00000
37 -10.5627 2.00000
38 -10.5152 2.00000
39 -10.2524 2.00000
40 -10.1738 2.00000
41 -10.0263 2.00000
42 -9.9212 2.00000
43 -9.8634 2.00000
44 -9.7816 2.00000
45 -9.6659 2.00000
46 -9.6424 2.00000
47 -9.5607 2.00000
48 -9.5466 2.00000
49 -9.4438 2.00000
50 -9.3968 2.00000
51 -9.2966 2.00000
52 -9.2015 2.00000
53 -9.1671 2.00000
54 -9.0992 2.00000
55 -9.0741 2.00000
56 -8.9349 2.00000
57 -8.8156 2.00000
58 -8.7099 2.00000
59 -8.6388 2.00000
60 -8.6301 2.00000
61 -8.4723 2.00000
62 -8.4425 2.00000
63 -8.2205 2.00000
64 -8.1687 2.00000
65 -8.1102 2.00000
66 -8.0672 2.00000
67 -7.9239 2.00000
68 -7.9186 2.00000
69 -7.8638 2.00000
70 -7.7891 2.00000
71 -7.5310 2.00000
72 -7.4563 2.00000
73 -7.4367 2.00000
74 -7.3477 2.00000
75 -7.1921 2.00000
76 -7.1112 2.00000
77 -7.0520 2.00000
78 -7.0375 2.00000
79 -6.8806 2.00000
80 -6.8488 2.00000
81 -6.7784 2.00000
82 -6.7273 2.00000
83 -6.7132 2.00000
84 -6.5635 2.00000
85 -6.1031 2.00000
86 -6.0489 2.00000
87 -5.9493 2.00000
88 -5.8880 2.00000
89 -5.3795 2.06047
90 -5.3727 2.05515
91 -5.3310 1.98848
92 -5.3011 1.89590
93 -0.8339 -0.00000
94 -0.7611 -0.00000
95 -0.3722 -0.00000
96 -0.2990 -0.00000
97 -0.1907 -0.00000
98 -0.1073 -0.00000
99 -0.0455 -0.00000
100 -0.0020 -0.00000
101 0.1527 -0.00000
102 0.2573 0.00000
103 0.2879 0.00000
104 0.3468 0.00000
105 0.3877 0.00000
106 0.4111 0.00000
107 0.5274 0.00000
108 0.5445 0.00000
109 0.5710 0.00000
110 0.6190 0.00000
111 0.6640 0.00000
112 0.6746 0.00000
113 0.6804 0.00000
114 0.7079 0.00000
115 0.7507 0.00000
116 0.7846 0.00000
117 0.8110 0.00000
118 0.8231 0.00000
119 0.8466 0.00000
120 0.8615 0.00000
121 0.9144 0.00000
122 0.9213 0.00000
123 0.9430 0.00000
124 1.0571 0.00000
125 1.0716 0.00000
126 1.0847 0.00000
127 1.0978 0.00000
128 1.1211 0.00000
129 1.1675 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 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -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 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.101 0.203 -0.037 0.015 0.032 -0.006
-3.068 1.327 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4976.10100 4133.14777 5516.55415 667.64194 -457.03063 1336.73471
Hartree 6942.86141 6270.00488 7770.23682 566.41520 -385.68437 1283.99850
E(xc) -723.88028 -724.23336 -724.00063 0.27432 -0.29936 -0.01746
Local -13910.12182-12392.36969-15254.52445 -1226.26457 820.99666 -2622.48993
n-local -65.14717 -62.83743 -64.76800 -0.06887 -0.25074 -1.54230
augment 10.93286 10.19221 10.08168 -0.35751 1.45751 -0.03950
Kinetic 2746.46401 2742.42967 2722.82053 -7.24190 20.90612 3.94701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0272430 -10.9031920 -10.8371570 0.3986027 0.0951868 0.5910411
in kB -1.7850468 -1.9409830 -1.9292275 0.0709591 0.0169451 0.1052170
external PRESSURE = -1.8850858 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.309E+02 -.107E+03 -.981E+02 0.295E+02 0.103E+03 -.115E+01 0.137E+01 0.328E+01 -.140E-03 -.463E-04 0.986E-04
0.582E+02 0.183E+03 0.280E+02 -.579E+02 -.180E+03 -.277E+02 -.303E+00 -.302E+01 -.264E+00 -.503E-04 -.155E-03 -.118E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.248E+00 -.790E-04 0.522E-05 0.111E-04
-.132E+03 -.311E+02 -.105E+03 0.129E+03 0.313E+02 0.102E+03 0.268E+01 -.161E+00 0.260E+01 0.134E-03 -.515E-04 0.568E-04
0.642E+02 -.644E+02 -.979E+02 -.614E+02 0.637E+02 0.966E+02 -.273E+01 0.915E+00 0.131E+01 0.451E-03 -.166E-04 0.368E-03
0.520E+02 -.151E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.165E+01 0.125E+01 0.932E-04 0.206E-04 0.130E-03
0.849E+02 0.549E+02 -.104E+01 -.871E+02 -.567E+02 -.552E+00 0.218E+01 0.182E+01 0.161E+01 -.135E-03 -.110E-03 -.408E-04
0.117E+03 0.230E+02 -.219E+02 -.118E+03 -.259E+02 0.235E+02 0.156E+00 0.286E+01 -.162E+01 -.906E-04 -.634E-04 0.648E-04
-.209E+02 -.159E+03 0.267E+02 0.225E+02 0.162E+03 -.279E+02 -.162E+01 -.246E+01 0.121E+01 -.318E-03 -.977E-04 0.160E-03
-.413E+02 0.975E+02 0.776E+02 0.428E+02 -.983E+02 -.786E+02 -.153E+01 0.676E+00 0.962E+00 -.356E-03 -.841E-03 -.486E-04
0.195E+02 0.163E+03 -.767E+02 -.197E+02 -.165E+03 0.782E+02 0.230E+00 0.216E+01 -.146E+01 -.217E-03 -.766E-04 0.311E-03
-.393E+02 -.523E+02 -.465E+02 0.376E+02 0.550E+02 0.471E+02 0.171E+01 -.266E+01 -.645E+00 0.337E-03 -.287E-03 0.451E-04
-.432E+02 -.899E+02 -.562E+02 0.411E+02 0.895E+02 0.588E+02 0.205E+01 0.375E+00 -.264E+01 0.106E-03 -.289E-04 0.517E-04
-.212E+03 0.102E+03 0.505E+02 0.214E+03 -.104E+03 -.520E+02 -.191E+01 0.238E+01 0.149E+01 -.421E-03 -.716E-03 0.159E-04
0.509E+02 0.103E+03 0.893E+02 -.528E+02 -.104E+03 -.909E+02 0.180E+01 0.471E+00 0.164E+01 0.782E-03 -.192E-03 0.388E-03
0.714E+02 0.113E+03 -.103E+03 -.728E+02 -.113E+03 0.105E+03 0.147E+01 0.186E+00 -.181E+01 0.338E-03 -.201E-03 -.866E-03
-.843E+02 -.655E+02 0.261E+03 0.120E+03 0.629E+02 -.272E+03 -.360E+02 0.256E+01 0.104E+02 -.612E-04 -.114E-03 -.197E-03
0.783E+02 -.557E+02 -.103E+03 -.852E+02 0.528E+02 0.121E+03 0.696E+01 0.287E+01 -.177E+02 -.244E-03 -.122E-03 0.149E-03
0.657E+02 -.111E+03 0.243E+03 -.319E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.170E+01 -.153E-03 -.959E-04 -.142E-03
0.235E+03 -.228E+03 -.517E+02 -.219E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.863E+01 -.161E-03 -.100E-03 0.162E-03
-.396E+02 0.197E+02 0.295E+03 0.245E+02 -.484E+02 -.314E+03 0.150E+02 0.288E+02 0.186E+02 0.530E-03 -.238E-03 -.214E-03
-.212E+03 0.464E+02 -.841E+02 0.217E+03 -.449E+02 0.988E+02 -.534E+01 -.157E+01 -.147E+02 0.112E-03 -.848E-03 -.480E-04
-.873E+02 -.121E+03 0.251E+03 0.765E+02 0.880E+02 -.256E+03 0.108E+02 0.327E+02 0.557E+01 0.215E-03 -.198E-04 -.168E-03
-.311E+03 -.172E+03 -.278E+02 0.337E+03 0.158E+03 0.451E+01 -.264E+02 0.139E+02 0.233E+02 0.112E-04 -.641E-04 0.524E-04
-.662E+00 0.504E+02 -.659E+01 0.461E+00 -.520E+02 0.706E+01 0.117E+00 0.164E+01 -.441E+00 -.737E-03 -.497E-03 0.314E-03
0.995E+02 0.413E+02 -.204E+03 -.984E+02 -.566E+02 0.207E+03 -.112E+01 0.152E+02 -.313E+01 -.164E-03 -.141E-03 0.303E-03
0.248E+02 -.120E+03 0.738E+02 -.383E+02 0.121E+03 -.785E+02 0.135E+02 -.158E+00 0.453E+01 0.691E-03 -.226E-03 0.282E-03
-.439E+02 0.132E+03 0.995E-02 0.428E+02 -.132E+03 0.367E+00 0.107E+01 0.688E+00 -.433E+00 0.424E-03 -.693E-03 -.256E-03
-.704E+02 0.799E+02 -.212E+03 0.570E+02 -.852E+02 0.218E+03 0.133E+02 0.530E+01 -.599E+01 0.762E-04 -.156E-03 -.592E-03
-.745E+02 0.184E+03 0.101E+03 0.607E+02 -.186E+03 -.107E+03 0.139E+02 0.121E+01 0.596E+01 0.168E-04 0.227E-03 0.202E-03
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.326E-04 -.477E-05 0.379E-04
0.940E+01 -.737E+02 -.428E+02 -.826E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.335E-04 -.430E-05 0.342E-04
0.457E+02 -.462E+02 0.775E+02 -.518E+02 0.495E+02 -.814E+02 0.615E+01 -.334E+01 0.394E+01 0.763E-05 -.177E-04 -.290E-04
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 -.742E-05 -.326E-04 0.593E-05
-.359E+02 0.599E+02 0.339E+02 0.406E+02 -.618E+02 -.359E+02 -.465E+01 0.189E+01 0.197E+01 -.901E-05 -.486E-04 -.939E-05
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.172E-05 -.324E-04 -.776E-05
0.719E+02 0.144E+02 0.468E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 -.200E-04 0.693E-06 -.107E-04
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.243E-04 0.212E-05 0.289E-04
0.311E+01 0.677E+02 0.277E+02 0.138E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.605E-05 -.135E-04 -.111E-04
0.644E+02 -.602E+02 0.934E+02 -.690E+02 0.642E+02 -.991E+02 0.458E+01 -.402E+01 0.567E+01 -.344E-04 0.336E-05 -.532E-04
0.113E+03 0.271E+00 -.450E+02 -.121E+03 -.215E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.440E-04 -.182E-04 0.429E-04
-.115E+02 -.344E+02 0.489E+02 0.125E+02 0.353E+02 -.518E+02 -.102E+01 -.864E+00 0.286E+01 -.858E-04 0.752E-05 -.802E-04
0.896E+01 -.628E+02 -.272E+02 -.902E+01 0.653E+02 0.291E+02 0.603E-01 -.245E+01 -.190E+01 -.838E-04 0.282E-04 0.740E-04
-.106E+02 0.414E+02 -.863E+01 0.120E+02 -.435E+02 0.102E+02 -.147E+01 0.212E+01 -.159E+01 0.970E-04 -.228E-03 0.860E-04
-.532E+01 0.230E+02 0.576E+02 0.545E+01 -.237E+02 -.606E+02 -.132E+00 0.730E+00 0.301E+01 -.142E-04 -.162E-03 -.163E-03
0.267E+02 0.601E+02 -.172E+01 -.287E+02 -.621E+02 0.473E+00 0.194E+01 0.205E+01 0.125E+01 -.206E-04 -.392E-04 0.368E-04
-.156E+02 0.442E+02 -.322E+02 0.180E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.124E+01 -.297E-04 -.525E-04 0.643E-04
0.866E+02 -.191E+02 -.264E+02 -.934E+02 0.214E+02 0.253E+02 0.674E+01 -.224E+01 0.112E+01 0.514E-04 -.364E-04 0.587E-04
-.180E+02 -.432E+02 -.791E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.421E+01 -.474E+01 -.620E-04 -.584E-04 -.102E-04
-.381E+02 -.385E+02 0.707E+02 0.428E+02 0.406E+02 -.755E+02 -.480E+01 -.215E+01 0.480E+01 0.302E-03 0.111E-03 -.263E-03
0.507E+01 -.546E+02 -.588E+02 -.407E+01 0.577E+02 0.650E+02 -.119E+01 -.321E+01 -.630E+01 0.842E-04 0.164E-03 0.346E-03
-.213E+02 -.107E+02 -.860E+02 0.208E+02 0.108E+02 0.912E+02 0.551E+00 -.104E+00 -.522E+01 0.189E-04 -.555E-05 0.346E-04
-.945E+02 0.159E+02 -.785E+01 0.995E+02 -.177E+02 0.700E+01 -.490E+01 0.182E+01 0.842E+00 0.166E-04 -.289E-04 -.225E-05
-.373E+02 -.630E+02 0.749E+02 0.402E+02 0.698E+02 -.777E+02 -.297E+01 -.684E+01 0.286E+01 0.568E-04 -.282E-04 -.402E-04
0.126E+02 -.499E+01 -.832E+02 -.126E+02 0.397E+01 0.888E+02 0.578E-01 0.102E+01 -.537E+01 0.565E-04 -.224E-04 0.988E-04
0.352E+02 0.243E+02 0.203E+01 -.383E+02 -.281E+02 -.436E+01 0.326E+01 0.372E+01 0.240E+01 0.199E-03 -.675E-04 0.147E-03
0.380E+02 -.678E+02 -.113E+02 -.400E+02 0.725E+02 0.106E+02 0.210E+01 -.474E+01 0.787E+00 0.824E-04 0.619E-04 0.901E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.873E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 0.155E-04 0.102E-05 0.222E-04
0.375E+01 -.358E+02 -.736E+02 -.352E+01 0.364E+02 0.789E+02 -.229E+00 -.556E+00 -.532E+01 0.171E-04 0.406E-05 0.613E-04
0.615E+02 -.156E+02 -.429E+00 -.662E+02 0.133E+02 -.672E+00 0.474E+01 0.232E+01 0.110E+01 0.187E-04 0.137E-04 0.308E-04
-.361E+02 -.892E+02 0.868E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.626E+01 0.503E+01 0.290E-04 0.472E-05 -.522E-04
-.377E+02 -.904E+02 -.710E+02 0.380E+02 0.965E+02 0.767E+02 -.337E+00 -.605E+01 -.568E+01 0.204E-06 -.807E-05 0.295E-04
-.476E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.728E+00 0.157E+00 0.298E+01 -.373E-04 -.124E-03 0.604E-04
-.721E+02 0.257E+02 -.192E+02 0.746E+02 -.265E+02 0.209E+02 -.243E+01 0.840E+00 -.170E+01 -.782E-04 -.776E-04 -.610E-04
0.365E+02 0.452E+02 0.288E+00 -.392E+02 -.465E+02 0.698E+00 0.263E+01 0.134E+01 -.983E+00 0.196E-03 -.113E-04 -.483E-05
0.597E+01 0.222E+01 0.532E+02 -.651E+01 -.451E+00 -.557E+02 0.538E+00 -.178E+01 0.248E+01 0.139E-03 -.143E-03 0.107E-03
0.351E+02 -.175E+01 -.293E+02 -.374E+02 0.377E+01 0.295E+02 0.232E+01 -.202E+01 -.199E+00 0.117E-03 -.967E-04 -.303E-04
0.176E+02 0.580E+02 -.254E+02 -.187E+02 -.609E+02 0.258E+02 0.110E+01 0.286E+01 -.398E+00 0.851E-04 0.244E-04 -.130E-03
-.293E+02 -.578E+02 -.556E+02 0.306E+02 0.647E+02 0.573E+02 -.132E+01 -.688E+01 -.167E+01 0.264E-04 0.681E-04 -.436E-04
-.765E+02 0.576E+02 -.451E+02 0.822E+02 -.617E+02 0.465E+02 -.567E+01 0.415E+01 -.147E+01 0.831E-04 -.799E-04 -.836E-04
-.708E+02 0.120E+02 0.649E+02 0.759E+02 -.105E+02 -.697E+02 -.514E+01 -.153E+01 0.477E+01 -.176E-03 -.119E-04 0.219E-03
-.356E+02 0.836E+02 -.329E+02 0.376E+02 -.890E+02 0.372E+02 -.195E+01 0.539E+01 -.431E+01 -.668E-04 0.257E-03 -.117E-03
-----------------------------------------------------------------------------------------------
0.392E+02 -.593E+02 -.315E+02 0.107E-12 -.199E-12 -.142E-13 -.393E+02 0.593E+02 0.315E+02 0.183E-02 -.665E-02 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38536 10.54567 4.83630 0.003659 0.001180 -0.011776
7.94427 7.94247 4.10318 0.011997 -0.002134 0.006162
4.03849 9.12128 3.35505 0.004000 -0.004012 -0.001771
19.42064 12.77033 7.35342 0.019394 0.032259 0.024217
16.53054 11.61600 7.37936 0.047615 0.201646 -0.049539
17.92242 15.51283 7.35204 -0.006281 -0.007701 0.007587
8.00324 9.80612 4.20867 0.005221 0.003082 0.008572
4.98460 10.71574 3.62123 -0.003951 -0.006305 0.002585
10.74692 10.78990 5.34976 0.009866 -0.004402 -0.000959
13.41779 9.50082 5.35792 -0.013683 -0.141444 -0.007619
11.17722 8.44827 7.21713 0.024272 -0.012168 -0.018776
18.23750 11.49404 6.63842 0.044746 0.039546 -0.057814
19.35009 14.50406 6.68190 -0.019765 -0.021577 -0.026948
19.14409 8.44066 6.58085 0.026793 0.053184 0.025940
17.19885 6.41222 5.52564 -0.008713 0.051229 0.005022
17.04355 7.33175 8.44781 0.054553 0.010765 0.098189
8.38201 10.46933 2.74235 -0.003569 -0.014755 -0.003073
9.20280 10.21177 5.27362 -0.019277 -0.005735 -0.009689
5.71903 11.23217 2.20704 0.012760 -0.005394 0.011927
3.92406 11.93824 4.02454 0.016604 -0.004289 -0.000847
18.16548 11.65922 4.99039 -0.017970 0.041694 0.054618
18.82587 10.00025 6.99938 0.030950 -0.079538 -0.002421
19.21952 14.28832 5.02409 0.006530 0.014221 0.006190
20.77823 15.33049 6.91625 0.019377 0.019266 0.006650
11.79035 9.53178 5.97380 -0.083996 -0.006569 0.030672
10.30468 9.20422 8.49707 -0.028685 0.004633 0.003755
14.06902 11.09258 5.44616 0.017394 0.212239 -0.117141
17.78563 7.39850 6.85421 -0.019780 -0.034435 -0.055971
18.10193 7.70707 9.75500 -0.065442 -0.032615 -0.061269
18.24881 5.15970 4.96605 0.023851 -0.013789 -0.026062
6.03720 9.97354 5.71334 -0.002288 -0.003377 0.001490
6.62036 11.56216 5.19891 0.005206 0.006703 -0.002357
7.61541 10.87010 2.28098 0.002501 0.001561 -0.005744
7.78992 7.48315 5.09122 -0.001631 -0.003812 -0.004463
8.89627 7.56218 3.70166 -0.008237 -0.001491 0.005458
7.14135 7.60028 3.43293 -0.007783 -0.001075 -0.003823
3.24296 9.24481 2.60419 0.000645 0.003329 -0.000020
3.57250 8.76610 4.28770 -0.001289 0.002050 0.001201
4.71084 8.32525 3.00058 -0.003657 -0.000503 0.001133
5.16508 11.69394 1.55877 -0.018251 0.013211 -0.015280
3.07297 11.69148 4.41584 -0.014916 -0.010642 0.010342
11.23886 11.18939 4.00130 -0.001890 0.001878 0.005960
10.71322 11.96679 6.26535 0.000955 0.002959 0.004227
14.14364 8.45349 6.15045 -0.016994 0.046170 -0.032377
13.48629 9.15395 3.90976 -0.007011 -0.033627 -0.047782
10.23360 7.46450 6.61198 0.003621 0.006337 -0.000638
12.36217 7.76291 7.80543 -0.003772 0.002485 -0.005648
9.35596 9.53366 8.33308 0.004300 -0.002653 -0.000305
10.78467 9.81157 9.15708 0.003682 0.010018 0.008565
14.76767 11.39426 4.76421 -0.109566 -0.067979 0.055920
14.24786 11.53914 6.34530 -0.185347 -0.038104 -0.168772
19.29631 12.80142 8.45034 0.006152 -0.002464 -0.021371
20.44223 12.39486 7.16740 0.021814 0.006417 -0.004136
18.53681 12.50726 4.66328 -0.022616 -0.043047 0.021128
16.52968 11.41866 8.45517 0.041407 -0.003354 0.218247
15.87510 10.87716 6.90066 0.158154 -0.080187 0.065528
16.09128 12.61685 7.20929 0.081245 -0.108759 0.045629
17.89958 16.52116 6.91133 -0.000006 0.008696 -0.004304
17.98396 15.62301 8.44625 -0.000331 0.003294 -0.001039
16.96007 15.02935 7.12410 0.011606 0.007859 0.002700
19.46140 15.03641 4.45495 -0.002006 -0.012120 0.004675
20.78862 16.03154 7.58558 0.002893 -0.003146 -0.005820
19.49141 8.34049 5.12995 -0.002874 0.002910 0.000081
20.32061 8.03409 7.40317 -0.005015 0.008194 -0.003729
15.94536 5.77340 6.01826 -0.000052 0.000185 0.002627
16.95335 7.27086 4.33136 0.003527 -0.011341 0.017635
15.92964 8.31940 8.54392 -0.015095 0.005939 0.006479
16.52884 5.94320 8.62620 0.000839 -0.006240 -0.005569
18.29856 8.67865 9.97902 0.006939 0.017054 0.002055
18.91191 7.12454 9.95140 0.011446 -0.000112 0.004226
18.98802 5.38088 4.30227 -0.019477 -0.001588 0.007731
18.53579 4.40442 5.58449 -0.005297 -0.009709 -0.000272
-----------------------------------------------------------------------------------
total drift: -0.027980 -0.004891 0.017518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3938508522 eV
energy without entropy= -383.4441896199 energy(sigma->0) = -383.41063044
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.674 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.988 0.241 1.907
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.274 1.913
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.963 2.235 0.014 3.213
27 0.965 2.235 0.014 3.214
28 0.975 2.196 0.006 3.177
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 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 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.161 0.004 0.000 0.165
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 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.161 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 746.772
User time (sec): 672.181
System time (sec): 74.591
Elapsed time (sec): 748.905
Maximum memory used (kb): 1305236.
Average memory used (kb): N/A
Minor page faults: 412780
Major page faults: 0
Voluntary context switches: 13418