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 2024.09.27 22:10:30
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Si-H2N...H-Si two dimer closed
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
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 = 4
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: Si-H2N...H-Si two dimer closed
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 0.219 0.539 0.304- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.269 0.409 0.249- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.138 0.464 0.216- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.608 0.774 0.415- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.528 0.714 0.309- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.549 0.903 0.403- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.272 0.502 0.260- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.170 0.544 0.227- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.362 0.548 0.357- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.451 0.483 0.375- 44 1.49 45 1.49 27 1.73 25 1.76
11 0.370 0.427 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.590 0.715 0.323- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.606 0.865 0.393- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.569 0.331- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.605 0.436 0.260- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.555 0.500 0.420- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.539 0.165- 33 0.98 7 1.65
18 0.312 0.519 0.332- 9 1.64 7 1.65
19 0.193 0.565 0.128- 40 0.97 8 1.68
20 0.136 0.605 0.257- 41 0.97 8 1.67
21 0.616 0.736 0.230- 54 0.98 12 1.65
22 0.606 0.639 0.350- 14 1.64 12 1.65
23 0.625 0.872 0.288- 61 0.97 13 1.68
24 0.641 0.906 0.460- 62 0.97 13 1.67
25 0.394 0.484 0.402- 9 1.74 10 1.76 11 1.76
26 0.337 0.461 0.560- 48 1.02 49 1.02 11 1.72
27 0.480 0.555 0.398- 50 1.02 51 1.02 67 1.21 10 1.73
28 0.597 0.501 0.337- 14 1.74 15 1.76 16 1.76
29 0.573 0.518 0.526- 69 1.02 70 1.02 16 1.72
30 0.657 0.401 0.260- 71 1.02 72 1.02 15 1.73
31 0.208 0.513 0.365- 1 1.10
32 0.226 0.591 0.324- 1 1.11
33 0.259 0.555 0.132- 17 0.98
34 0.263 0.385 0.313- 2 1.10
35 0.300 0.390 0.222- 2 1.10
36 0.242 0.395 0.202- 2 1.10
37 0.110 0.469 0.168- 3 1.10
38 0.124 0.448 0.280- 3 1.10
39 0.160 0.423 0.192- 3 1.10
40 0.174 0.584 0.083- 19 0.97
41 0.104 0.594 0.262- 20 0.97
42 0.385 0.573 0.276- 9 1.49
43 0.355 0.603 0.422- 9 1.49
44 0.471 0.427 0.426- 10 1.49
45 0.457 0.473 0.277- 10 1.49
46 0.339 0.381 0.428- 11 1.49
47 0.407 0.389 0.519- 11 1.49
48 0.306 0.476 0.547- 26 1.02
49 0.351 0.492 0.607- 26 1.02
50 0.483 0.592 0.351- 27 1.02
51 0.483 0.574 0.460- 27 1.02
52 0.589 0.763 0.477- 4 1.10
53 0.643 0.762 0.430- 4 1.10
54 0.624 0.784 0.228- 21 0.98
55 0.511 0.694 0.368- 5 1.10
56 0.519 0.681 0.252- 5 1.10
57 0.515 0.764 0.294- 5 1.10
58 0.550 0.957 0.387- 6 1.10
59 0.536 0.897 0.471- 6 1.10
60 0.526 0.879 0.357- 6 1.10
61 0.635 0.916 0.268- 23 0.97
62 0.630 0.944 0.492- 24 0.97
63 0.654 0.569 0.240- 14 1.49
64 0.669 0.564 0.400- 14 1.49
65 0.572 0.384 0.283- 15 1.49
66 0.599 0.461 0.167- 15 1.49
67 0.520 0.551 0.401- 27 1.21 16 1.49
68 0.537 0.431 0.419- 16 1.49
69 0.576 0.566 0.546- 29 1.02
70 0.596 0.489 0.558- 29 1.02
71 0.682 0.421 0.222- 30 1.02
72 0.670 0.379 0.315- 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)
0.218585340 0.539206530 0.303956350
0.268812900 0.409247910 0.248596190
0.138169070 0.463616240 0.215988820
0.608296880 0.773636890 0.415261730
0.528369830 0.713708390 0.308530420
0.549248840 0.902900840 0.403150480
0.272037910 0.502134690 0.260430310
0.170304810 0.543518380 0.226547250
0.361828100 0.547615360 0.357028410
0.451044120 0.482811400 0.374716380
0.369525970 0.426756050 0.477062300
0.590172860 0.715238570 0.323470620
0.606121270 0.865000450 0.392725960
0.632997710 0.568987120 0.330837710
0.604979590 0.436218680 0.259976820
0.555368310 0.499922680 0.420060280
0.285076120 0.538522330 0.164877470
0.312058680 0.519047350 0.332287730
0.193194490 0.564799400 0.128420290
0.135802000 0.604712730 0.257096840
0.615865240 0.736451950 0.230068190
0.605956200 0.638807920 0.349924950
0.625384850 0.871755570 0.288014800
0.641209520 0.905767650 0.459661860
0.394197710 0.483677030 0.402459120
0.337303130 0.461112560 0.560448980
0.479931750 0.555388710 0.397600150
0.596528480 0.501317070 0.336642820
0.573331640 0.518054980 0.526497040
0.657439550 0.400719800 0.259711420
0.208361650 0.512871910 0.365306230
0.226257950 0.591173880 0.323730940
0.258938970 0.554797580 0.132245230
0.262618330 0.384598380 0.313026130
0.300425020 0.389765950 0.221947480
0.242136740 0.394520390 0.202139930
0.110470920 0.468596030 0.168214770
0.124050510 0.448079170 0.280479550
0.159699860 0.422833580 0.192155740
0.173863900 0.584202460 0.083481160
0.104405590 0.594008730 0.262340360
0.385492630 0.573405360 0.276392990
0.355328720 0.603242250 0.422036760
0.470866520 0.426630360 0.426428350
0.456557630 0.473059680 0.276794150
0.339096640 0.380907630 0.427624800
0.406990740 0.389170610 0.518697980
0.305524040 0.475622110 0.546898990
0.351186000 0.491596450 0.607130880
0.482873890 0.591851010 0.350780760
0.482501100 0.574335560 0.460301090
0.589251070 0.762944850 0.476566750
0.643445730 0.761547510 0.430227890
0.624418790 0.783735600 0.228330510
0.511341240 0.694484340 0.368262780
0.519465940 0.681293020 0.251953760
0.515323720 0.764038950 0.294184660
0.549610460 0.956676250 0.387267430
0.536080450 0.897140860 0.471244720
0.525535750 0.878807250 0.357334880
0.634850660 0.915587030 0.267768870
0.629573750 0.943700070 0.492457910
0.653816850 0.568653940 0.240293080
0.668700540 0.563857570 0.399898520
0.571569820 0.383848110 0.282799090
0.598907660 0.461478420 0.167243240
0.520245400 0.550685710 0.400798890
0.536534680 0.430964030 0.418938700
0.576325900 0.566468300 0.546288410
0.596342800 0.488871990 0.557588320
0.681928780 0.421150300 0.221591570
0.670442130 0.379280860 0.315433570
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= 132
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 = Si-H2N...H-Si two dimer closed
POSCAR = Si-H2N...H-Si two dimer closed
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 = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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 = 0.0010 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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 40
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)
0.21858534 0.53920653 0.30395635
0.26881290 0.40924791 0.24859619
0.13816907 0.46361624 0.21598882
0.60829688 0.77363689 0.41526173
0.52836983 0.71370839 0.30853042
0.54924884 0.90290084 0.40315048
0.27203791 0.50213469 0.26043031
0.17030481 0.54351838 0.22654725
0.36182810 0.54761536 0.35702841
0.45104412 0.48281140 0.37471638
0.36952597 0.42675605 0.47706230
0.59017286 0.71523857 0.32347062
0.60612127 0.86500045 0.39272596
0.63299771 0.56898712 0.33083771
0.60497959 0.43621868 0.25997682
0.55536831 0.49992268 0.42006028
0.28507612 0.53852233 0.16487747
0.31205868 0.51904735 0.33228773
0.19319449 0.56479940 0.12842029
0.13580200 0.60471273 0.25709684
0.61586524 0.73645195 0.23006819
0.60595620 0.63880792 0.34992495
0.62538485 0.87175557 0.28801480
0.64120952 0.90576765 0.45966186
0.39419771 0.48367703 0.40245912
0.33730313 0.46111256 0.56044898
0.47993175 0.55538871 0.39760015
0.59652848 0.50131707 0.33664282
0.57333164 0.51805498 0.52649704
0.65743955 0.40071980 0.25971142
0.20836165 0.51287191 0.36530623
0.22625795 0.59117388 0.32373094
0.25893897 0.55479758 0.13224523
0.26261833 0.38459838 0.31302613
0.30042502 0.38976595 0.22194748
0.24213674 0.39452039 0.20213993
0.11047092 0.46859603 0.16821477
0.12405051 0.44807917 0.28047955
0.15969986 0.42283358 0.19215574
0.17386390 0.58420246 0.08348116
0.10440559 0.59400873 0.26234036
0.38549263 0.57340536 0.27639299
0.35532872 0.60324225 0.42203676
0.47086652 0.42663036 0.42642835
0.45655763 0.47305968 0.27679415
0.33909664 0.38090763 0.42762480
0.40699074 0.38917061 0.51869798
0.30552404 0.47562211 0.54689899
0.35118600 0.49159645 0.60713088
0.48287389 0.59185101 0.35078076
0.48250110 0.57433556 0.46030109
0.58925107 0.76294485 0.47656675
0.64344573 0.76154751 0.43022789
0.62441879 0.78373560 0.22833051
0.51134124 0.69448434 0.36826278
0.51946594 0.68129302 0.25195376
0.51532372 0.76403895 0.29418466
0.54961046 0.95667625 0.38726743
0.53608045 0.89714086 0.47124472
0.52553575 0.87880725 0.35733488
0.63485066 0.91558703 0.26776887
0.62957375 0.94370007 0.49245791
0.65381685 0.56865394 0.24029308
0.66870054 0.56385757 0.39989852
0.57156982 0.38384811 0.28279909
0.59890766 0.46147842 0.16724324
0.52024540 0.55068571 0.40079889
0.53653468 0.43096403 0.41893870
0.57632590 0.56646830 0.54628841
0.59634280 0.48887199 0.55758832
0.68192878 0.42115030 0.22159157
0.67044213 0.37928086 0.31543357
position of ions in cartesian coordinates (Angst):
6.55756020 10.78413060 4.55934525
8.06438700 8.18495820 3.72894285
4.14507210 9.27232480 3.23983230
18.24890640 15.47273780 6.22892595
15.85109490 14.27416780 4.62795630
16.47746520 18.05801680 6.04725720
8.16113730 10.04269380 3.90645465
5.10914430 10.87036760 3.39820875
10.85484300 10.95230720 5.35542615
13.53132360 9.65622800 5.62074570
11.08577910 8.53512100 7.15593450
17.70518580 14.30477140 4.85205930
18.18363810 17.30000900 5.89088940
18.98993130 11.37974240 4.96256565
18.14938770 8.72437360 3.89965230
16.66104930 9.99845360 6.30090420
8.55228360 10.77044660 2.47316205
9.36176040 10.38094700 4.98431595
5.79583470 11.29598800 1.92630435
4.07406000 12.09425460 3.85645260
18.47595720 14.72903900 3.45102285
18.17868600 12.77615840 5.24887425
18.76154550 17.43511140 4.32022200
19.23628560 18.11535300 6.89492790
11.82593130 9.67354060 6.03688680
10.11909390 9.22225120 8.40673470
14.39795250 11.10777420 5.96400225
17.89585440 10.02634140 5.04964230
17.19994920 10.36109960 7.89745560
19.72318650 8.01439600 3.89567130
6.25084950 10.25743820 5.47959345
6.78773850 11.82347760 4.85596410
7.76816910 11.09595160 1.98367845
7.87854990 7.69196760 4.69539195
9.01275060 7.79531900 3.32921220
7.26410220 7.89040780 3.03209895
3.31412760 9.37192060 2.52322155
3.72151530 8.96158340 4.20719325
4.79099580 8.45667160 2.88233610
5.21591700 11.68404920 1.25221740
3.13216770 11.88017460 3.93510540
11.56477890 11.46810720 4.14589485
10.65986160 12.06484500 6.33055140
14.12599560 8.53260720 6.39642525
13.69672890 9.46119360 4.15191225
10.17289920 7.61815260 6.41437200
12.20972220 7.78341220 7.78046970
9.16572120 9.51244220 8.20348485
10.53558000 9.83192900 9.10696320
14.48621670 11.83702020 5.26171140
14.47503300 11.48671120 6.90451635
17.67753210 15.25889700 7.14850125
19.30337190 15.23095020 6.45341835
18.73256370 15.67471200 3.42495765
15.34023720 13.88968680 5.52394170
15.58397820 13.62586040 3.77930640
15.45971160 15.28077900 4.41276990
16.48831380 19.13352500 5.80901145
16.08241350 17.94281720 7.06867080
15.76607250 17.57614500 5.36002320
19.04551980 18.31174060 4.01653305
18.88721250 18.87400140 7.38686865
19.61450550 11.37307880 3.60439620
20.06101620 11.27715140 5.99847780
17.14709460 7.67696220 4.24198635
17.96722980 9.22956840 2.50864860
15.60736200 11.01371420 6.01198335
16.09604040 8.61928060 6.28408050
17.28977700 11.32936600 8.19432615
17.89028400 9.77743980 8.36382480
20.45786340 8.42300600 3.32387355
20.11326390 7.58561720 4.73150355
--------------------------------------------------------------------------------------------------------
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 446846. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7965. kBytes
fftplans : 84693. kBytes
grid : 237316. kBytes
one-center: 221. kBytes
wavefun : 86651. 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 2380
Maximum index for augmentation-charges 1076 (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 : 312
total energy-change (2. order) : 0.1631151E+04 (-0.4224572E+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 = 14876.63228285
-Hartree energ DENC = -20383.94545230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.24866585
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01823365
eigenvalues EBANDS = -932.65268735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1631.15099488 eV
energy without entropy = 1631.13276124 energy(sigma->0) = 1631.14491700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1334421E+04 (-0.1247555E+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 = 14876.63228285
-Hartree energ DENC = -20383.94545230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.24866585
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01986040
eigenvalues EBANDS = -2267.03579076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.72979743 eV
energy without entropy = 296.74965783 energy(sigma->0) = 296.73641756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.6488327E+03 (-0.6426250E+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 = 14876.63228285
-Hartree energ DENC = -20383.94545230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.24866585
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2915.89991901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.10287461 eV
energy without entropy = -352.11447042 energy(sigma->0) = -352.10673988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.7774545E+02 (-0.7734061E+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 = 14876.63228285
-Hartree energ DENC = -20383.94545230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.24866585
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2993.64536444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.84832004 eV
energy without entropy = -429.85991585 energy(sigma->0) = -429.85218531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1897062E+01 (-0.1893705E+01)
number of electron 183.9999908 magnetization
augmentation part 8.2636061 magnetization
Broyden mixing:
rms(total) = 0.42724E+01 rms(broyden)= 0.42699E+01
rms(prec ) = 0.44334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -20383.94545230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.24866585
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2995.54242674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.74538233 eV
energy without entropy = -431.75697815 energy(sigma->0) = -431.74924761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.4624661E+02 (-0.1476901E+02)
number of electron 183.9999912 magnetization
augmentation part 6.3697839 magnetization
Broyden mixing:
rms(total) = 0.20875E+01 rms(broyden)= 0.20867E+01
rms(prec ) = 0.21259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -20814.61672053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.41176888
PAW double counting = 10150.20958277 -10004.77133503
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2538.61765198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49877164 eV
energy without entropy = -385.51036745 energy(sigma->0) = -385.50263691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.3554582E+01 (-0.1299059E+01)
number of electron 183.9999910 magnetization
augmentation part 6.0720848 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10435E+01
rms(prec ) = 0.10687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
1.2916 1.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -20957.77998194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.54902837
PAW double counting = 15119.61997005 -14974.94224223
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2399.27654774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94418923 eV
energy without entropy = -381.95578504 energy(sigma->0) = -381.94805450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1488009E+01 (-0.1811972E+00)
number of electron 183.9999910 magnetization
augmentation part 6.1708322 magnetization
Broyden mixing:
rms(total) = 0.42068E+00 rms(broyden)= 0.42065E+00
rms(prec ) = 0.43957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.3316 1.0846 1.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21030.36596112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.43591627
PAW double counting = 17364.10438755 -17219.63398000
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2328.88212745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.45618049 eV
energy without entropy = -380.46777630 energy(sigma->0) = -380.46004576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5891984E+00 (-0.6143766E-01)
number of electron 183.9999911 magnetization
augmentation part 6.1386037 magnetization
Broyden mixing:
rms(total) = 0.88697E-01 rms(broyden)= 0.88641E-01
rms(prec ) = 0.10864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
2.2668 1.0579 1.0579 1.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21117.64424412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77521353
PAW double counting = 19137.84021032 -18993.68448768
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2245.03925841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.86698211 eV
energy without entropy = -379.87857792 energy(sigma->0) = -379.87084738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.4861408E-01 (-0.1037964E-01)
number of electron 183.9999911 magnetization
augmentation part 6.1271713 magnetization
Broyden mixing:
rms(total) = 0.65341E-01 rms(broyden)= 0.65323E-01
rms(prec ) = 0.81148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
2.1862 1.1095 1.1095 0.8514 1.7176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21139.70505895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21736705
PAW double counting = 19139.52502812 -18995.29252252
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2223.44876598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.81836803 eV
energy without entropy = -379.82996384 energy(sigma->0) = -379.82223330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2701622E-01 (-0.1647857E-02)
number of electron 183.9999911 magnetization
augmentation part 6.1298952 magnetization
Broyden mixing:
rms(total) = 0.35040E-01 rms(broyden)= 0.35036E-01
rms(prec ) = 0.51508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.4008 2.4008 1.1003 1.1003 0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21156.35560832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48190385
PAW double counting = 19150.68749002 -19006.38517269
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2207.10554892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.79135181 eV
energy without entropy = -379.80294762 energy(sigma->0) = -379.79521708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1834178E-01 (-0.1805374E-02)
number of electron 183.9999911 magnetization
augmentation part 6.1266140 magnetization
Broyden mixing:
rms(total) = 0.20478E-01 rms(broyden)= 0.20473E-01
rms(prec ) = 0.32397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
3.0379 2.5238 1.1271 1.1271 0.9820 1.0071 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21180.37986984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90301727
PAW double counting = 19160.56518882 -19016.21037146
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2183.53655908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.77301003 eV
energy without entropy = -379.78460584 energy(sigma->0) = -379.77687530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1114812E-02 (-0.1354138E-02)
number of electron 183.9999911 magnetization
augmentation part 6.1229661 magnetization
Broyden mixing:
rms(total) = 0.14989E-01 rms(broyden)= 0.14985E-01
rms(prec ) = 0.22362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
3.4091 2.4900 1.3737 1.3737 1.0340 1.0340 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21196.35257509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.11311971
PAW double counting = 19138.56302976 -18994.18183384
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2167.80144964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.77412484 eV
energy without entropy = -379.78572065 energy(sigma->0) = -379.77799011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1530653E-01 (-0.8991938E-03)
number of electron 183.9999911 magnetization
augmentation part 6.1201886 magnetization
Broyden mixing:
rms(total) = 0.12521E-01 rms(broyden)= 0.12512E-01
rms(prec ) = 0.16413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6215
3.7443 2.5050 1.7021 1.2197 1.2197 0.9480 0.9480 1.1533 1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21207.95384345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.20311704
PAW double counting = 19115.79474414 -18971.40647534
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2156.31255802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.78943138 eV
energy without entropy = -379.80102719 energy(sigma->0) = -379.79329665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1171028E-01 (-0.3354764E-03)
number of electron 183.9999911 magnetization
augmentation part 6.1216585 magnetization
Broyden mixing:
rms(total) = 0.60779E-02 rms(broyden)= 0.60741E-02
rms(prec ) = 0.90337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
4.8107 2.4502 2.4502 1.1604 1.1604 1.1368 1.1368 1.0238 0.8519 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21214.69083585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23515395
PAW double counting = 19104.94458707 -18960.55132995
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2149.62430112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.80114165 eV
energy without entropy = -379.81273746 energy(sigma->0) = -379.80500692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.8782696E-02 (-0.1307860E-03)
number of electron 183.9999911 magnetization
augmentation part 6.1217045 magnetization
Broyden mixing:
rms(total) = 0.54552E-02 rms(broyden)= 0.54535E-02
rms(prec ) = 0.69013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7763
5.8260 2.8201 2.3975 1.1174 1.1174 1.2049 1.0987 1.0987 0.9958 0.9958
0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21219.69517850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.25875176
PAW double counting = 19104.50988281 -18960.11471731
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2144.65424736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.80992435 eV
energy without entropy = -379.82152016 energy(sigma->0) = -379.81378962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.7088151E-02 (-0.9573026E-04)
number of electron 183.9999911 magnetization
augmentation part 6.1214305 magnetization
Broyden mixing:
rms(total) = 0.40807E-02 rms(broyden)= 0.40793E-02
rms(prec ) = 0.49861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7533
5.9675 2.9324 2.3995 1.1522 1.1522 1.2831 1.2831 1.0966 1.0966 1.0594
0.8084 0.8084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21221.89165850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.25725712
PAW double counting = 19105.85141206 -18961.45533036
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2142.46427707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.81701250 eV
energy without entropy = -379.82860831 energy(sigma->0) = -379.82087777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.7480763E-02 (-0.4930861E-04)
number of electron 183.9999911 magnetization
augmentation part 6.1208586 magnetization
Broyden mixing:
rms(total) = 0.29511E-02 rms(broyden)= 0.29504E-02
rms(prec ) = 0.35313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8932
6.9078 3.6798 2.3966 2.3966 1.0413 1.0413 1.2020 1.2020 1.0247 1.0247
0.9161 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21222.76986327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.25293941
PAW double counting = 19115.55661276 -18971.16190956
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2141.58785685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.82449326 eV
energy without entropy = -379.83608907 energy(sigma->0) = -379.82835853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.5665483E-02 (-0.4558521E-04)
number of electron 183.9999911 magnetization
augmentation part 6.1207991 magnetization
Broyden mixing:
rms(total) = 0.17008E-02 rms(broyden)= 0.17006E-02
rms(prec ) = 0.19670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
7.4278 3.8036 2.4757 2.4757 1.0796 1.0796 1.1079 1.1079 1.1430 1.1430
1.1038 0.9172 0.8837 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.67391522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.24422468
PAW double counting = 19123.22554154 -18978.82999262
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.68160138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83015874 eV
energy without entropy = -379.84175456 energy(sigma->0) = -379.83402402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1488070E-02 (-0.1250083E-04)
number of electron 183.9999911 magnetization
augmentation part 6.1211608 magnetization
Broyden mixing:
rms(total) = 0.11396E-02 rms(broyden)= 0.11386E-02
rms(prec ) = 0.13409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
7.7241 4.0321 2.5012 2.5012 1.0789 1.0789 1.2902 1.2902 1.0153 1.0153
1.0278 0.9651 0.9651 0.8564 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.74282101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23934701
PAW double counting = 19120.81899017 -18976.42241131
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.61033593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83164682 eV
energy without entropy = -379.84324263 energy(sigma->0) = -379.83551209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9078085E-03 (-0.2487552E-05)
number of electron 183.9999911 magnetization
augmentation part 6.1210978 magnetization
Broyden mixing:
rms(total) = 0.77738E-03 rms(broyden)= 0.77728E-03
rms(prec ) = 0.92819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9338
8.0742 4.4954 2.5799 2.5799 1.7208 1.0768 1.0768 1.0862 1.0862 1.1501
1.1501 1.1020 1.1020 0.9106 0.8748 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.83436376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23860858
PAW double counting = 19120.20524312 -18975.80900824
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.51861857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83255462 eV
energy without entropy = -379.84415043 energy(sigma->0) = -379.83641989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.7987402E-03 (-0.4675458E-05)
number of electron 183.9999911 magnetization
augmentation part 6.1210020 magnetization
Broyden mixing:
rms(total) = 0.36982E-03 rms(broyden)= 0.36939E-03
rms(prec ) = 0.47448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
8.2164 5.0397 2.6394 2.6394 1.9959 1.0698 1.0698 1.2966 1.2966 1.0522
1.0522 1.0582 1.0582 0.9130 0.9130 0.8750 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.91598625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23826071
PAW double counting = 19119.32233295 -18974.92636477
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.43718027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83335336 eV
energy without entropy = -379.84494917 energy(sigma->0) = -379.83721863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2751189E-03 (-0.8120976E-06)
number of electron 183.9999911 magnetization
augmentation part 6.1210132 magnetization
Broyden mixing:
rms(total) = 0.20514E-03 rms(broyden)= 0.20509E-03
rms(prec ) = 0.29190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9574
8.4123 5.3333 2.9910 2.5632 2.2163 1.0908 1.0908 1.1823 1.1823 1.1624
1.1624 1.0845 1.0845 1.0243 1.0243 0.8794 0.8794 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.92025054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23721065
PAW double counting = 19118.75033825 -18974.35438137
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.43212973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83362848 eV
energy without entropy = -379.84522429 energy(sigma->0) = -379.83749375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1603117E-03 (-0.6590436E-06)
number of electron 183.9999911 magnetization
augmentation part 6.1210604 magnetization
Broyden mixing:
rms(total) = 0.20671E-03 rms(broyden)= 0.20661E-03
rms(prec ) = 0.25331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
8.3840 5.6761 3.1270 2.5820 2.2681 1.0671 1.0671 1.0688 1.0688 1.3786
1.2936 1.2059 1.2059 1.0415 1.0415 0.9483 0.9483 0.8682 0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.94303154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23709431
PAW double counting = 19118.36529287 -18973.96925706
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.40947163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83378879 eV
energy without entropy = -379.84538461 energy(sigma->0) = -379.83765406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9452093E-04 (-0.2623822E-06)
number of electron 183.9999911 magnetization
augmentation part 6.1210497 magnetization
Broyden mixing:
rms(total) = 0.15562E-03 rms(broyden)= 0.15560E-03
rms(prec ) = 0.18411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9997
8.5913 5.9758 3.6347 2.5231 2.5231 2.0671 1.0867 1.0867 1.1575 1.1575
1.0809 1.0809 1.2090 1.2090 1.0567 1.0567 0.8717 0.8717 0.8928 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.96715708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23750799
PAW double counting = 19118.55071490 -18974.15482006
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.38571332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83388332 eV
energy without entropy = -379.84547913 energy(sigma->0) = -379.83774859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5616682E-04 (-0.2395660E-06)
number of electron 183.9999911 magnetization
augmentation part 6.1210246 magnetization
Broyden mixing:
rms(total) = 0.70720E-04 rms(broyden)= 0.70664E-04
rms(prec ) = 0.90016E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0178
8.7317 6.1951 4.1164 2.5763 2.5763 1.7789 1.7789 1.0797 1.0797 1.1228
1.1228 1.2739 1.1536 1.1536 1.0718 1.0718 0.8825 0.8825 0.9254 0.9001
0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.98744924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23778003
PAW double counting = 19118.73695789 -18974.34113603
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.36567639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83393948 eV
energy without entropy = -379.84553529 energy(sigma->0) = -379.83780475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2392055E-04 (-0.1616516E-06)
number of electron 183.9999911 magnetization
augmentation part 6.1210136 magnetization
Broyden mixing:
rms(total) = 0.15454E-03 rms(broyden)= 0.15448E-03
rms(prec ) = 0.16237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
8.6852 6.5821 4.3422 2.6514 2.6514 1.9398 1.9398 1.0867 1.0867 1.1309
1.1309 1.2311 1.2311 1.0723 1.0723 1.0489 1.0489 0.8798 0.8798 0.9311
0.8338 0.8338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.99039602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23764838
PAW double counting = 19118.73093984 -18974.33507097
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.36266889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83396340 eV
energy without entropy = -379.84555921 energy(sigma->0) = -379.83782867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8910825E-05 (-0.4693589E-07)
number of electron 183.9999911 magnetization
augmentation part 6.1210136 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14876.63228285
-Hartree energ DENC = -21223.99190554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23765257
PAW double counting = 19118.76171720 -18974.36584360
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.36117720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83397231 eV
energy without entropy = -379.84556812 energy(sigma->0) = -379.83783758
--------------------------------------------------------------------------------------------------------
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 -57.6631 2 -57.5495 3 -58.0522 4 -57.5844 5 -57.7285
6 -57.9854 7 -93.1997 8 -93.5850 9 -93.2573 10 -93.2952
11 -92.9492 12 -93.1331 13 -93.4979 14 -92.8417 15 -92.4921
16 -91.5299 17 -79.5055 18 -79.9089 19 -80.4898 20 -80.2965
21 -79.4253 22 -79.6233 23 -80.4084 24 -80.1903 25 -72.1159
26 -72.4522 27 -73.5617 28 -71.4168 29 -71.8028 30 -72.0403
31 -41.7679 32 -41.6955 33 -43.5681 34 -41.3444 35 -41.3033
36 -41.3999 37 -41.8765 38 -41.8554 39 -41.8149 40 -44.8334
41 -44.7363 42 -40.0069 43 -39.9213 44 -40.2432 45 -40.2560
46 -39.8915 47 -39.9902 48 -43.1502 49 -43.1496 50 -44.2347
51 -44.2914 52 -41.6852 53 -41.6055 54 -43.4776 55 -41.6398
56 -41.5236 57 -41.5352 58 -41.8002 59 -41.7866 60 -41.7585
61 -44.7453 62 -44.6298 63 -39.6473 64 -39.5283 65 -39.6044
66 -39.5564 67 -41.3957 68 -39.5985 69 -42.6020 70 -42.4254
71 -42.7813 72 -42.7988
E-fermi : -2.5372 XC(G=0): -1.0296 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0392 2.00000
2 -24.9476 2.00000
3 -24.5200 2.00000
4 -24.4216 2.00000
5 -24.2217 2.00000
6 -24.0442 2.00000
7 -23.6993 2.00000
8 -23.5064 2.00000
9 -22.3850 2.00000
10 -20.6148 2.00000
11 -20.1999 2.00000
12 -19.9193 2.00000
13 -19.7892 2.00000
14 -19.0568 2.00000
15 -17.3121 2.00000
16 -17.2536 2.00000
17 -16.8466 2.00000
18 -16.8070 2.00000
19 -16.4308 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.185 13.543 0.001 0.003 -0.001 -0.005 -0.010 0.003
13.543 18.008 0.002 0.004 -0.001 -0.006 -0.013 0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4101.43763 5573.06961 5202.11231 990.44968 -232.42416 458.56072
Hartree 5971.97419 7673.28660 7578.72840 976.10271 -182.88671 462.46046
E(xc) -724.18640 -725.02303 -725.26323 -0.04903 -0.18014 -0.04376
Local -12057.46618-15231.53073-14761.32594 -1968.36671 394.39500 -914.07009
n-local -61.46085 -58.96733 -62.89092 -0.72672 -1.35382 0.12872
augment 9.94113 9.24976 10.58110 0.30536 1.13547 -0.58846
Kinetic 2754.61666 2738.22599 2736.65462 -1.96715 20.62732 -4.97330
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.6189242 -8.9263987 -8.6409051 -4.2518554 -0.6870445 1.4742924
in kB 1.3563186 -1.5890749 -1.5382514 -0.7569140 -0.1223075 0.2624531
external PRESSURE = -0.5903359 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.813E+02 -.678E+02 -.228E+02 -.497E-12 -.114E-12 0.000E+00 -.812E+02 0.677E+02 0.228E+02 0.524E-03 -.115E-02 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55756 10.78413 4.55935 0.012733 -0.007629 0.013796
8.06439 8.18496 3.72894 0.001826 0.009612 -0.002901
4.14507 9.27232 3.23983 -0.009883 0.000989 -0.017061
18.24891 15.47274 6.22893 -0.082088 0.026292 -0.023708
15.85109 14.27417 4.62796 -0.070417 0.022904 -0.040999
16.47747 18.05802 6.04726 -0.003795 0.004230 -0.007937
8.16114 10.04269 3.90645 -0.024602 -0.002223 -0.000860
5.10914 10.87037 3.39821 -0.017194 0.005316 -0.017029
10.85484 10.95231 5.35543 0.054755 0.036896 -0.044333
13.53132 9.65623 5.62075 -1.796765 -0.767586 -0.146474
11.08578 8.53512 7.15593 0.049529 -0.051921 -0.121834
17.70519 14.30477 4.85206 0.367443 -0.252806 0.112718
18.18364 17.30001 5.89089 0.045933 0.014784 0.014469
18.98993 11.37974 4.96257 -0.184172 -0.433707 0.047555
18.14939 8.72437 3.89965 0.063042 0.339929 0.272824
16.66105 9.99845 6.30090 3.361999 -0.051427 0.322870
8.55228 10.77045 2.47316 -0.005241 0.001321 -0.001482
9.36176 10.38095 4.98432 0.004356 -0.014533 0.027457
5.79583 11.29599 1.92630 0.004661 -0.002796 0.003704
4.07406 12.09425 3.85645 0.009420 -0.009615 -0.003629
18.47596 14.72904 3.45102 -0.086255 0.040167 -0.011611
18.17869 12.77616 5.24887 -0.097950 0.403442 -0.085946
18.76155 17.43511 4.32022 -0.018845 -0.000752 0.009515
19.23629 18.11535 6.89493 -0.024228 -0.010826 -0.017209
11.82593 9.67354 6.03689 0.033999 -0.061759 0.042200
10.11909 9.22225 8.40673 -0.006486 0.044303 -0.001869
14.39795 11.10777 5.96400 -6.040406 1.959479 -0.397163
17.89585 10.02634 5.04964 0.888119 -0.541405 -0.663688
17.19995 10.36110 7.89746 0.373795 -0.496699 0.663377
19.72319 8.01440 3.89567 0.112485 -0.143120 -0.087528
6.25085 10.25744 5.47959 -0.001332 0.003292 -0.012008
6.78774 11.82348 4.85596 -0.003657 -0.002021 0.003904
7.76817 11.09595 1.98368 0.001644 0.001516 0.003155
7.87855 7.69197 4.69539 0.001589 0.002483 -0.007259
9.01275 7.79532 3.32921 0.001413 -0.005942 0.001468
7.26410 7.89041 3.03210 0.015059 0.003869 0.007225
3.31413 9.37192 2.52322 0.004337 -0.000249 0.004794
3.72152 8.96158 4.20719 -0.005619 -0.002264 0.006733
4.79100 8.45667 2.88234 0.000138 -0.002034 0.000272
5.21592 11.68405 1.25222 -0.000665 0.000746 0.001318
3.13217 11.88017 3.93511 -0.003243 0.000894 0.001073
11.56478 11.46811 4.14589 -0.017888 0.001015 -0.005784
10.65986 12.06485 6.33055 0.003941 0.006154 0.016966
14.12600 8.53261 6.39643 -0.215186 0.219952 -0.012219
13.69673 9.46119 4.15191 0.170215 0.070550 0.030867
10.17290 7.61815 6.41437 -0.015380 -0.014089 0.030428
12.20972 7.78341 7.78047 0.008779 -0.004813 0.015101
9.16572 9.51244 8.20348 -0.015197 -0.007469 0.003547
10.53558 9.83193 9.10696 -0.004668 -0.002558 0.021108
14.48622 11.83702 5.26171 -0.545159 0.298073 -0.140628
14.47503 11.48671 6.90452 -0.659346 0.174072 0.101780
17.67753 15.25890 7.14850 0.004399 -0.000714 0.002644
19.30337 15.23095 6.45342 -0.012025 -0.022184 -0.008237
18.73256 15.67471 3.42496 0.003788 -0.001099 -0.003279
15.34024 13.88969 5.52394 0.013797 0.099295 0.044941
15.58398 13.62586 3.77931 0.021711 0.015350 -0.044930
15.45971 15.28078 4.41277 -0.043693 -0.044774 0.005801
16.48831 19.13353 5.80901 -0.001535 -0.006790 0.000138
16.08241 17.94282 7.06867 0.000236 0.003914 -0.001026
15.76607 17.57615 5.36002 -0.003546 0.009062 -0.001275
19.04552 18.31174 4.01653 0.008726 -0.000779 -0.001451
18.88721 18.87400 7.38687 0.005937 -0.001884 0.004656
19.61451 11.37308 3.60440 0.019742 0.049765 -0.015074
20.06102 11.27715 5.99848 0.019016 0.054489 0.002034
17.14709 7.67696 4.24199 -0.026987 -0.039930 -0.023184
17.96723 9.22957 2.50865 -0.008793 -0.030640 -0.064632
15.60736 11.01371 6.01198 3.948484 -0.677866 -0.038685
16.09604 8.61928 6.28408 0.229806 -0.118077 -0.026636
17.28978 11.32937 8.19433 0.048668 -0.037458 -0.101052
17.89028 9.77744 8.36382 0.137047 -0.048272 0.370281
20.45786 8.42301 3.32387 0.008448 -0.002898 -0.015413
20.11326 7.58562 4.73150 -0.008775 -0.000547 0.005314
-----------------------------------------------------------------------------------
total drift: 0.046577 -0.046398 -0.021543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.8339723137 eV
energy without entropy= -379.8455681244 energy(sigma->0) = -379.83783758
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5946433E+00 (-0.4191877E+02)
number of electron 183.9999865 magnetization
augmentation part 6.1206210 magnetization
free energy = -0.380428606665E+03 energy without entropy= -0.380440202476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1564615E+01 (-0.1738114E+01)
number of electron 183.9999866 magnetization
augmentation part 6.1972075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
0.6964
free energy = -0.381993221251E+03 energy without entropy= -0.382004817062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.1881154E+00 (-0.5213972E-01)
number of electron 183.9999866 magnetization
augmentation part 6.1811035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
1.1069 1.1069
free energy = -0.381805105847E+03 energy without entropy= -0.381816701657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.7091704E-01 (-0.3529123E-01)
number of electron 183.9999865 magnetization
augmentation part 6.1568152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
0.8578 1.3924 1.3924
free energy = -0.381734188808E+03 energy without entropy= -0.381745784618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.1270406E-01 (-0.4659536E-02)
number of electron 183.9999865 magnetization
augmentation part 6.1580909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.1886 1.0924 1.0924 0.9604
free energy = -0.381721484751E+03 energy without entropy= -0.381733080561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.9323963E-02 (-0.2239628E-02)
number of electron 183.9999865 magnetization
augmentation part 6.1539048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
2.3838 1.2244 1.2244 0.9454 0.9454
free energy = -0.381712160788E+03 energy without entropy= -0.381723756598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1222816E-03 (-0.1348670E-02)
number of electron 183.9999865 magnetization
augmentation part 6.1530776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
2.4031 1.3062 1.3062 0.9784 0.9784 0.5103
free energy = -0.381712038506E+03 energy without entropy= -0.381723634317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.8020224E-03 (-0.1238021E-03)
number of electron 183.9999865 magnetization
augmentation part 6.1542191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
2.5679 1.8241 1.3385 0.9227 0.9227 0.9034 0.9034
free energy = -0.381711236484E+03 energy without entropy= -0.381722832294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.2654523E-03 (-0.9632913E-04)
number of electron 183.9999865 magnetization
augmentation part 6.1544082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.8426 2.3342 1.2205 1.2205 0.9442 0.7652 0.8646 0.8646
free energy = -0.381710971031E+03 energy without entropy= -0.381722566842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3632243E-03 (-0.6779118E-04)
number of electron 183.9999865 magnetization
augmentation part 6.1546584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
3.0196 2.3527 1.4863 1.4863 0.9284 0.9284 0.8149 0.8891 0.8891
free energy = -0.381711334256E+03 energy without entropy= -0.381722930066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7438533E-03 (-0.5001144E-04)
number of electron 183.9999865 magnetization
augmentation part 6.1544169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
3.5500 2.5149 1.4753 1.4753 1.0171 1.0171 0.9833 0.9833 0.8511 0.8511
free energy = -0.381712078109E+03 energy without entropy= -0.381723673920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4325127E-03 (-0.2240048E-04)
number of electron 183.9999865 magnetization
augmentation part 6.1542169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
3.6631 2.5267 1.8069 1.3542 1.3542 0.9999 0.9999 0.9800 0.8652 0.8652
0.5944
free energy = -0.381712510622E+03 energy without entropy= -0.381724106432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2995209E-03 (-0.4087897E-05)
number of electron 183.9999865 magnetization
augmentation part 6.1541428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
4.3969 2.6606 1.7895 1.5092 1.5092 0.9697 0.9697 0.9596 0.8550 0.8550
0.7523 0.7523
free energy = -0.381712810143E+03 energy without entropy= -0.381724405953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2990631E-03 (-0.1700354E-05)
number of electron 183.9999865 magnetization
augmentation part 6.1541641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
5.3935 2.8526 2.0430 1.3736 1.3736 1.1705 1.1705 0.9857 0.9857 0.9068
0.9068 0.7809 0.7809
free energy = -0.381713109206E+03 energy without entropy= -0.381724705017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2970990E-03 (-0.3075996E-05)
number of electron 183.9999865 magnetization
augmentation part 6.1542733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
5.9198 3.0033 1.9647 1.8376 1.2319 1.2319 1.0412 1.0412 0.9075 0.9075
0.8407 0.8407 0.8040 0.8040
free energy = -0.381713406305E+03 energy without entropy= -0.381725002116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1692621E-03 (-0.1364144E-05)
number of electron 183.9999865 magnetization
augmentation part 6.1542789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6258
6.1397 3.0372 2.2283 2.2283 1.2385 1.2385 1.0703 1.0703 0.9814 0.9814
0.9373 0.8386 0.8386 0.7795 0.7795
free energy = -0.381713575567E+03 energy without entropy= -0.381725171378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8496080E-04 (-0.4857542E-06)
number of electron 183.9999865 magnetization
augmentation part 6.1542653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6657
6.5549 3.3198 2.4647 1.9795 1.4341 1.4341 1.1391 1.1391 0.9998 0.9998
0.9666 0.9666 0.8494 0.8494 0.7773 0.7773
free energy = -0.381713660528E+03 energy without entropy= -0.381725256338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7404082E-04 (-0.3070141E-06)
number of electron 183.9999865 magnetization
augmentation part 6.1542542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7340
7.2321 3.9360 2.6071 2.0046 2.0046 1.1003 1.1003 1.1997 1.1997 0.9905
0.9905 0.9696 0.9696 0.7958 0.7958 0.7909 0.7909
free energy = -0.381713734569E+03 energy without entropy= -0.381725330379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4563682E-04 (-0.2210397E-06)
number of electron 183.9999865 magnetization
augmentation part 6.1542349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7429
7.3086 4.2267 2.6916 2.0612 2.0612 1.1683 1.1683 1.2941 1.2941 1.0082
1.0082 0.9277 0.9277 0.9744 0.8429 0.8429 0.7827 0.7827
free energy = -0.381713780205E+03 energy without entropy= -0.381725376016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2325868E-04 (-0.9583160E-07)
number of electron 183.9999865 magnetization
augmentation part 6.1542347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7721
7.5541 4.6345 2.6371 2.1233 2.1233 1.4780 1.4780 1.1249 1.1249 1.1570
1.1570 0.9853 0.9853 0.9903 0.9233 0.7993 0.7993 0.7974 0.7974
free energy = -0.381713803464E+03 energy without entropy= -0.381725399275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1572747E-04 (-0.8612148E-07)
number of electron 183.9999865 magnetization
augmentation part 6.1542462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7658
7.7124 4.8818 2.7888 2.2490 2.2490 1.4259 1.4259 1.1921 1.1921 1.1126
1.1126 0.9795 0.9795 0.9169 0.9169 0.9853 0.7801 0.7801 0.8179 0.8179
free energy = -0.381713819191E+03 energy without entropy= -0.381725415002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4474472E-05 (-0.2874061E-07)
number of electron 183.9999865 magnetization
augmentation part 6.1542462 magnetization
free energy = -0.381713823666E+03 energy without entropy= -0.381725419477E+03
--------------------------------------------------------------------------------------------------------
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 -57.5792 2 -57.4570 3 -58.0033 4 -57.5896 5 -57.5231
6 -57.9480 7 -93.0928 8 -93.5237 9 -93.0955 10 -92.6891
11 -92.8280 12 -93.0900 13 -93.4951 14 -93.3525 15 -92.7860
16 -92.2839 17 -79.4047 18 -79.7474 19 -80.4299 20 -80.2530
21 -79.4209 22 -79.9472 23 -80.4112 24 -80.2213 25 -71.9470
26 -72.2978 27 -72.0538 28 -72.1822 29 -72.4602 30 -72.2226
31 -41.6933 32 -41.6107 33 -43.4780 34 -41.2543 35 -41.2106
36 -41.3179 37 -41.8413 38 -41.8015 39 -41.7635 40 -44.7720
41 -44.6908 42 -39.7969 43 -39.7041 44 -39.8598 45 -39.7685
46 -39.7800 47 -39.8706 48 -43.0023 49 -43.0004 50 -42.9870
51 -42.5870 52 -41.7079 53 -41.6082 54 -43.4884 55 -41.3829
56 -41.3165 57 -41.3655 58 -41.7719 59 -41.7474 60 -41.7099
61 -44.7456 62 -44.6568 63 -39.9326 64 -39.9582 65 -39.7306
66 -39.7222 67 -39.7371 68 -39.3579 69 -43.1025 70 -43.4186
71 -42.9890 72 -43.0011
E-fermi : -3.8188 XC(G=0): -1.0227 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9854 2.00000
2 -24.9628 2.00000
3 -24.4696 2.00000
4 -24.4485 2.00000
5 -24.2297 2.00000
6 -24.0875 2.00000
7 -23.6557 2.00000
8 -23.5690 2.00000
9 -20.8367 2.00000
10 -20.5548 2.00000
11 -20.4860 2.00000
12 -20.2996 2.00000
13 -19.9830 2.00000
14 -19.6645 2.00000
15 -17.2484 2.00000
16 -17.2153 2.00000
17 -16.7341 2.00000
18 -16.7226 2.00000
19 -16.3397 2.00000
20 -16.3054 2.00000
21 -13.7862 2.00000
22 -13.6614 2.00000
23 -13.3762 2.00000
24 -13.3136 2.00000
25 -12.9332 2.00000
26 -12.8963 2.00000
27 -12.4895 2.00000
28 -12.4646 2.00000
29 -12.2758 2.00000
30 -12.1908 2.00000
31 -11.7826 2.00000
32 -11.6723 2.00000
33 -11.5896 2.00000
34 -11.4021 2.00000
35 -11.4009 2.00000
36 -11.1612 2.00000
37 -10.6576 2.00000
38 -10.5700 2.00000
39 -10.2219 2.00000
40 -10.2164 2.00000
41 -9.9916 2.00000
42 -9.9662 2.00000
43 -9.8587 2.00000
44 -9.8047 2.00000
45 -9.7698 2.00000
46 -9.6249 2.00000
47 -9.6192 2.00000
48 -9.5481 2.00000
49 -9.4398 2.00000
50 -9.3606 2.00000
51 -9.3397 2.00000
52 -9.2675 2.00000
53 -9.2234 2.00000
54 -9.1363 2.00000
55 -9.0907 2.00000
56 -9.0301 2.00000
57 -8.9350 2.00000
58 -8.7865 2.00000
59 -8.7419 2.00000
60 -8.6835 2.00000
61 -8.5942 2.00000
62 -8.3815 2.00000
63 -8.2356 2.00000
64 -8.1529 2.00000
65 -8.0793 2.00000
66 -7.9993 2.00000
67 -7.9734 2.00000
68 -7.9475 2.00000
69 -7.8496 2.00000
70 -7.8201 2.00000
71 -7.6056 2.00000
72 -7.2958 2.00000
73 -7.2582 2.00000
74 -7.2478 2.00000
75 -7.2093 2.00000
76 -7.1176 2.00000
77 -7.0837 2.00000
78 -7.0100 2.00000
79 -6.8570 2.00000
80 -6.8460 2.00000
81 -6.8054 2.00000
82 -6.7032 2.00000
83 -6.6691 2.00000
84 -6.5098 2.00000
85 -6.4306 2.00000
86 -5.9946 2.00000
87 -5.9525 2.00000
88 -5.9244 2.00000
89 -5.7433 2.00000
90 -5.4477 2.00000
91 -5.4142 2.00000
92 -3.9872 2.00000
93 -0.8139 -0.00000
94 -0.7959 -0.00000
95 -0.5297 -0.00000
96 -0.3402 -0.00000
97 -0.2549 -0.00000
98 -0.0473 -0.00000
99 -0.0074 -0.00000
100 0.0109 -0.00000
101 0.1129 -0.00000
102 0.2310 -0.00000
103 0.2921 -0.00000
104 0.3507 -0.00000
105 0.3624 -0.00000
106 0.4362 -0.00000
107 0.4562 -0.00000
108 0.5206 -0.00000
109 0.5471 -0.00000
110 0.5919 -0.00000
111 0.6338 -0.00000
112 0.6740 -0.00000
113 0.6971 -0.00000
114 0.7110 -0.00000
115 0.7493 -0.00000
116 0.7789 -0.00000
117 0.8023 -0.00000
118 0.8284 -0.00000
119 0.8758 -0.00000
120 0.8819 -0.00000
121 0.9082 -0.00000
122 0.9441 -0.00000
123 0.9915 -0.00000
124 1.0393 -0.00000
125 1.0623 -0.00000
126 1.0720 -0.00000
127 1.0993 -0.00000
128 1.1369 -0.00000
129 1.1614 -0.00000
130 1.1720 -0.00000
131 1.2039 -0.00000
132 1.2308 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.005 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.002 -0.003 8.445 -0.003 0.005
0.003 0.004 0.002 -4.314 0.001 -0.003 8.441 -0.001
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.001 8.434
-0.005 -0.006 8.445 -0.003 0.005 -18.661 0.006 -0.009
-0.010 -0.013 -0.003 8.441 -0.001 0.006 -18.653 0.003
0.004 0.005 0.005 -0.001 8.434 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.112 0.196 -0.032 0.017 0.030 -0.005
-3.080 1.333 -0.085 -0.154 0.033 -0.009 -0.017 0.003
0.112 -0.085 1.591 -0.001 -0.006 0.137 -0.004 0.005
0.196 -0.154 -0.001 1.588 -0.003 -0.004 0.132 -0.002
-0.032 0.033 -0.006 -0.003 1.604 0.005 -0.002 0.124
0.017 -0.009 0.137 -0.004 0.005 0.012 -0.001 0.001
0.030 -0.017 -0.004 0.132 -0.002 -0.001 0.011 -0.000
-0.005 0.003 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 4032.19923 5575.34513 5228.37009 993.85314 -227.71510 444.06417
Hartree 5955.05533 7660.95370 7573.04921 978.40458 -176.41758 466.68648
E(xc) -724.56782 -725.03703 -725.38596 0.03503 -0.21640 -0.03489
Local -11977.63941-15219.50626-14777.75761 -1971.34685 381.08671 -905.84235
n-local -63.55925 -61.99691 -62.39635 -0.82246 -0.60301 -1.27961
augment 10.49278 9.66530 10.67984 0.12565 1.11772 -0.48197
Kinetic 2757.56099 2738.21588 2732.82104 -2.22538 22.07723 -4.44853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3045926 -9.5974473 -7.8569829 -1.9762830 -0.6704489 -1.3366954
in kB 0.4102629 -1.7085347 -1.3986978 -0.3518173 -0.1193531 -0.2379581
external PRESSURE = -0.8989899 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
-----------------------------------------------------------------------------------------------
0.984E+02 -.338E+02 -.103E+03 -.973E+02 0.322E+02 0.999E+02 -.119E+01 0.159E+01 0.312E+01 0.138E-03 -.613E-04 0.216E-04
0.532E+02 0.183E+03 0.366E+02 -.528E+02 -.180E+03 -.362E+02 -.412E+00 -.306E+01 -.404E+00 0.940E-04 0.774E-04 0.102E-03
0.158E+03 0.114E+03 0.160E+02 -.157E+03 -.112E+03 -.158E+02 -.178E+01 -.251E+01 -.208E+00 0.141E-03 0.432E-04 0.476E-05
-.685E+02 -.270E+02 -.120E+03 0.671E+02 0.274E+02 0.116E+03 0.163E+01 -.463E+00 0.356E+01 -.420E-04 0.796E-04 0.329E-04
0.114E+03 -.649E+02 0.514E+02 -.110E+03 0.649E+02 -.511E+02 -.326E+01 -.118E+00 -.212E+00 -.673E-04 0.129E-03 -.119E-03
0.100E+03 -.124E+03 -.337E+02 -.978E+02 0.123E+03 0.333E+02 -.266E+01 0.136E+01 0.417E+00 -.479E-04 0.499E-04 -.210E-04
0.803E+02 0.560E+02 0.679E+01 -.828E+02 -.577E+02 -.835E+01 0.261E+01 0.170E+01 0.162E+01 0.479E-04 -.400E-04 0.620E-04
0.120E+03 0.231E+02 -.201E+02 -.120E+03 -.259E+02 0.219E+02 0.192E+00 0.277E+01 -.186E+01 0.150E-03 -.441E-04 0.177E-04
-.125E+02 -.144E+03 0.543E+01 0.142E+02 0.147E+03 -.597E+01 -.167E+01 -.279E+01 0.604E+00 -.402E-04 -.225E-04 0.301E-04
-.507E+02 0.131E+03 0.470E+02 0.507E+02 -.132E+03 -.473E+02 0.144E+01 0.170E+01 -.968E-01 -.194E-03 -.116E-03 0.356E-05
0.169E+02 0.176E+03 -.790E+02 -.173E+02 -.179E+03 0.798E+02 0.229E+00 0.232E+01 -.695E+00 -.153E-04 -.351E-04 -.872E-04
0.684E+00 -.601E+02 -.141E+01 -.226E+01 0.623E+02 0.124E+01 0.899E+00 -.122E+01 -.121E+00 -.286E-04 0.342E-03 -.221E-03
-.295E+00 -.771E+02 -.531E+02 -.264E+01 0.762E+02 0.545E+02 0.282E+01 0.943E+00 -.146E+01 -.765E-04 0.367E-04 0.159E-04
-.229E+03 0.365E+02 0.337E+02 0.233E+03 -.388E+02 -.353E+02 -.298E+01 0.350E+01 0.126E+01 -.326E-04 -.457E-03 -.365E-04
-.117E+02 0.135E+03 0.121E+03 0.110E+02 -.135E+03 -.122E+03 0.108E+01 -.563E+00 0.837E-01 -.326E-04 0.198E-03 0.929E-04
0.170E+01 0.113E+03 -.558E+02 -.797E+01 -.109E+03 0.554E+02 0.482E+01 -.535E+01 0.290E+00 0.234E-03 -.410E-04 -.261E-04
-.881E+02 -.807E+02 0.256E+03 0.125E+03 0.822E+02 -.265E+03 -.371E+02 -.150E+01 0.841E+01 0.933E-04 -.510E-04 0.250E-03
0.682E+02 -.341E+02 -.764E+02 -.745E+02 0.298E+02 0.892E+02 0.630E+01 0.418E+01 -.128E+02 -.362E-04 -.702E-04 0.118E-04
0.803E+02 -.905E+02 0.249E+03 -.462E+02 0.829E+02 -.247E+03 -.341E+02 0.763E+01 -.206E+01 0.130E-03 -.763E-04 0.626E-04
0.234E+03 -.226E+03 -.715E+02 -.214E+03 0.258E+03 0.773E+02 -.200E+02 -.318E+02 -.579E+01 0.176E-03 -.114E-03 0.158E-04
-.167E+03 -.221E+02 0.305E+03 0.171E+03 -.533E+01 -.331E+03 -.417E+01 0.274E+02 0.255E+02 -.101E-03 -.578E-04 -.261E-03
-.143E+03 0.233E+02 -.508E+02 0.137E+03 -.275E+02 0.635E+02 0.566E+01 0.250E+01 -.125E+02 0.893E-04 -.177E-03 -.112E-03
-.152E+03 -.164E+03 0.205E+03 0.151E+03 0.132E+03 -.219E+03 0.977E+00 0.320E+02 0.140E+02 -.154E-03 0.111E-03 0.252E-04
-.243E+03 -.164E+03 -.170E+03 0.277E+03 0.148E+03 0.169E+03 -.342E+02 0.165E+02 0.137E+01 -.185E-03 0.531E-04 -.372E-04
0.730E+01 0.734E+02 -.290E+02 -.859E+01 -.739E+02 0.306E+02 -.664E+00 0.999E-01 -.112E+01 -.257E-03 -.113E-03 0.555E-04
0.103E+03 0.607E+02 -.198E+03 -.101E+03 -.757E+02 0.200E+03 -.180E+01 0.150E+02 -.255E+01 0.542E-05 0.541E-04 -.144E-03
0.460E+02 -.691E+02 -.351E+02 -.548E+02 0.638E+02 0.348E+02 0.710E+01 0.603E+01 0.196E+01 -.138E-03 -.109E-04 0.564E-04
-.866E+02 0.106E+03 0.390E+02 0.839E+02 -.106E+03 -.401E+02 0.337E+01 0.107E+01 0.160E+01 0.373E-04 0.355E-04 0.342E-05
-.602E+02 0.625E+02 -.227E+03 0.439E+02 -.676E+02 0.228E+03 0.163E+02 0.598E+01 -.432E+00 0.845E-04 -.162E-04 0.225E-03
-.169E+03 0.161E+03 0.674E+02 0.158E+03 -.170E+03 -.751E+02 0.101E+02 0.836E+01 0.766E+01 -.960E-04 0.210E-04 -.417E-04
0.425E+02 0.246E+02 -.735E+02 -.439E+02 -.271E+02 0.780E+02 0.144E+01 0.248E+01 -.443E+01 0.442E-04 -.398E-06 -.973E-05
0.948E+01 -.758E+02 -.380E+02 -.838E+01 0.807E+02 0.395E+02 -.110E+01 -.495E+01 -.146E+01 0.316E-04 -.358E-04 0.114E-05
0.490E+02 -.416E+02 0.803E+02 -.553E+02 0.444E+02 -.844E+02 0.632E+01 -.275E+01 0.418E+01 -.105E-05 -.424E-05 0.270E-04
0.273E+02 0.653E+02 -.462E+02 -.281E+02 -.678E+02 0.509E+02 0.869E+00 0.245E+01 -.471E+01 0.369E-04 0.329E-04 0.143E-05
-.375E+02 0.600E+02 0.351E+02 0.421E+02 -.619E+02 -.371E+02 -.464E+01 0.194E+01 0.196E+01 0.650E-05 0.276E-04 0.406E-04
0.485E+02 0.561E+02 0.446E+02 -.523E+02 -.576E+02 -.480E+02 0.385E+01 0.149E+01 0.340E+01 0.378E-04 0.302E-04 0.398E-04
0.749E+02 0.161E+02 0.434E+02 -.790E+02 -.157E+02 -.469E+02 0.404E+01 -.414E+00 0.349E+01 0.478E-04 0.584E-05 0.881E-05
0.555E+02 0.386E+02 -.511E+02 -.576E+02 -.402E+02 0.558E+02 0.206E+01 0.157E+01 -.469E+01 0.440E-04 0.156E-04 -.127E-04
0.525E+01 0.692E+02 0.256E+02 -.211E+01 -.732E+02 -.274E+02 -.314E+01 0.403E+01 0.175E+01 0.250E-04 0.282E-04 0.106E-04
0.692E+02 -.502E+02 0.960E+02 -.740E+02 0.536E+02 -.102E+03 0.477E+01 -.336E+01 0.588E+01 0.267E-04 -.168E-04 0.135E-04
0.123E+03 -.316E+01 -.153E+02 -.131E+03 0.158E+01 0.160E+02 0.810E+01 0.159E+01 -.757E+00 0.333E-04 -.841E-05 0.242E-05
-.106E+02 -.332E+02 0.437E+02 0.121E+02 0.343E+02 -.463E+02 -.146E+01 -.111E+01 0.253E+01 -.212E-04 0.915E-05 -.212E-04
0.153E+02 -.571E+02 -.328E+02 -.157E+02 0.594E+02 0.348E+02 0.386E+00 -.231E+01 -.202E+01 -.156E-04 -.325E-06 0.715E-05
-.154E+02 0.553E+02 -.208E+02 0.166E+02 -.575E+02 0.224E+02 -.146E+01 0.226E+01 -.162E+01 -.260E-04 -.330E-04 0.182E-04
-.681E+01 0.264E+02 0.544E+02 0.731E+01 -.268E+02 -.575E+02 -.549E+00 0.307E+00 0.301E+01 -.306E-04 -.182E-04 -.428E-04
0.254E+02 0.602E+02 0.141E+01 -.273E+02 -.622E+02 -.293E+01 0.189E+01 0.191E+01 0.154E+01 0.823E-05 0.139E-04 -.133E-05
-.202E+02 0.496E+02 -.342E+02 0.225E+02 -.512E+02 0.356E+02 -.233E+01 0.159E+01 -.133E+01 -.226E-04 -.167E-05 -.642E-05
0.886E+02 -.125E+02 -.215E+02 -.954E+02 0.145E+02 0.201E+02 0.680E+01 -.195E+01 0.140E+01 -.453E-04 0.247E-04 -.402E-04
-.136E+02 -.391E+02 -.815E+02 0.166E+02 0.434E+02 0.866E+02 -.294E+01 -.422E+01 -.503E+01 0.305E-04 0.438E-04 0.124E-04
-.703E+01 -.538E+02 0.527E+02 0.942E+01 0.586E+02 -.580E+02 -.247E+01 -.479E+01 0.504E+01 -.850E-05 0.360E-04 -.513E-04
-.679E+01 -.319E+02 -.834E+02 0.781E+01 0.331E+02 0.875E+02 -.196E+01 -.174E+01 -.569E+01 -.320E-05 0.141E-04 0.728E-04
0.177E+02 0.213E+01 -.793E+02 -.204E+02 -.319E+01 0.837E+02 0.267E+01 0.106E+01 -.442E+01 -.955E-05 0.103E-04 0.191E-04
-.851E+02 0.769E+01 -.381E+02 0.899E+02 -.883E+01 0.392E+02 -.496E+01 0.117E+01 -.110E+01 -.166E-04 0.117E-04 0.144E-04
-.493E+02 -.794E+02 0.503E+02 0.515E+02 0.871E+02 -.507E+02 -.223E+01 -.774E+01 0.407E+00 -.498E-04 -.103E-03 -.267E-04
0.463E+02 -.583E+01 -.429E+02 -.488E+02 0.406E+01 0.472E+02 0.248E+01 0.182E+01 -.436E+01 -.372E-04 0.213E-04 0.267E-04
0.335E+02 0.161E+02 0.657E+02 -.348E+02 -.192E+02 -.699E+02 0.129E+01 0.314E+01 0.419E+01 -.278E-04 -.564E-05 -.806E-04
0.480E+02 -.621E+02 0.246E+02 -.500E+02 0.671E+02 -.257E+02 0.196E+01 -.492E+01 0.108E+01 -.386E-04 0.567E-04 -.312E-04
0.173E+02 -.798E+02 0.848E+01 -.174E+02 0.850E+02 -.965E+01 0.197E-01 -.523E+01 0.117E+01 -.957E-05 0.297E-04 -.122E-04
0.397E+02 -.192E+02 -.645E+02 -.417E+02 0.186E+02 0.695E+02 0.198E+01 0.549E+00 -.496E+01 -.138E-04 0.410E-05 0.570E-05
0.599E+02 -.874E+01 0.308E+02 -.635E+02 0.641E+01 -.341E+02 0.353E+01 0.233E+01 0.336E+01 -.270E-04 0.568E-05 -.185E-04
-.485E+02 -.106E+03 0.548E+02 0.510E+02 0.113E+03 -.576E+02 -.251E+01 -.738E+01 0.278E+01 -.241E-04 0.303E-04 -.219E-05
0.630E+01 -.950E+02 -.684E+02 -.904E+01 0.102E+03 0.727E+02 0.275E+01 -.652E+01 -.433E+01 -.293E-04 0.174E-04 -.593E-05
-.542E+02 0.223E+01 0.486E+02 0.554E+02 -.211E+01 -.513E+02 -.129E+01 -.802E-01 0.277E+01 -.388E-04 -.174E-04 -.833E-05
-.717E+02 0.757E+01 -.306E+02 0.738E+02 -.772E+01 0.327E+02 -.223E+01 0.157E+00 -.209E+01 -.272E-04 -.279E-04 0.154E-04
0.146E+02 0.561E+02 0.102E+02 -.165E+02 -.581E+02 -.955E+01 0.204E+01 0.218E+01 -.629E+00 -.820E-05 0.879E-05 -.231E-05
-.355E+01 0.855E+01 0.601E+02 0.316E+01 -.760E+01 -.628E+02 0.395E+00 -.958E+00 0.285E+01 -.150E-04 0.220E-04 -.369E-04
0.103E+01 -.790E+01 -.295E+01 -.200E+01 0.100E+02 0.220E+01 0.252E+01 -.214E+01 0.761E+00 0.479E-04 -.172E-04 0.877E-05
0.483E+01 0.600E+02 -.124E+02 -.532E+01 -.617E+02 0.124E+02 0.134E+01 0.238E+01 0.445E-01 0.200E-04 -.626E-05 0.175E-04
-.182E+02 -.623E+02 -.603E+02 0.187E+02 0.686E+02 0.621E+02 -.370E+00 -.674E+01 -.179E+01 0.131E-04 -.392E-04 0.441E-04
-.673E+02 0.554E+02 -.680E+02 0.734E+02 -.606E+02 0.726E+02 -.528E+01 0.453E+01 -.356E+01 -.155E-06 0.417E-05 0.454E-04
-.841E+02 -.741E+01 0.533E+02 0.895E+02 0.103E+02 -.575E+02 -.519E+01 -.291E+01 0.416E+01 -.322E-04 -.111E-04 -.922E-05
-.584E+02 0.560E+02 -.550E+02 0.612E+02 -.591E+02 0.610E+02 -.270E+01 0.309E+01 -.592E+01 -.151E-04 0.217E-05 -.201E-05
-----------------------------------------------------------------------------------------------
0.658E+02 -.651E+02 -.220E+02 0.284E-13 0.142E-12 -.199E-12 -.658E+02 0.650E+02 0.220E+02 -.264E-03 -.112E-03 0.127E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55817 10.78376 4.56001 -0.043799 0.015960 -0.037919
8.06448 8.18542 3.72880 0.008172 -0.006733 0.002460
4.14460 9.27237 3.23901 0.003144 -0.013671 0.032273
18.24495 15.47401 6.22778 0.172336 -0.053543 0.036399
15.84770 14.27527 4.62598 0.342427 -0.076548 0.098699
16.47728 18.05822 6.04687 0.034886 -0.016780 0.012320
8.15995 10.04259 3.90641 0.104103 0.022660 0.058683
5.10831 10.87062 3.39739 0.061064 -0.022920 0.018201
10.85748 10.95409 5.35329 0.068475 0.175517 0.056347
13.44464 9.61920 5.61368 1.395637 0.900658 -0.324769
11.08817 8.53262 7.15006 -0.155982 0.012306 0.104747
17.72291 14.29258 4.85750 -0.674299 1.003388 -0.295258
18.18585 17.30072 5.89159 -0.110335 -0.013356 -0.049771
18.98105 11.35882 4.96486 0.562623 1.162133 -0.351842
18.15243 8.74077 3.91281 0.336389 -1.388724 -1.211840
16.82324 9.99597 6.31648 -1.453699 -1.145372 -0.142429
8.55203 10.77051 2.47309 -0.012195 -0.007106 0.003521
9.36197 10.38025 4.98564 -0.043433 -0.046493 -0.021771
5.79606 11.29585 1.92648 -0.016838 0.007823 -0.020010
4.07451 12.09379 3.85628 -0.049238 0.010981 0.004482
18.47180 14.73098 3.45046 0.046830 -0.026383 -0.040700
18.17396 12.79562 5.24473 0.620437 -1.713471 0.153558
18.76064 17.43508 4.32068 0.023516 0.027820 -0.019351
19.23512 18.11483 6.89410 0.042782 0.044547 0.053185
11.82757 9.67056 6.03892 -1.958222 -0.425670 0.408844
10.11878 9.22439 8.40664 0.090298 -0.067005 -0.136293
14.10655 11.20230 5.94484 -1.671985 0.718356 1.614936
17.93870 10.00022 5.01762 0.634163 0.659175 0.531563
17.21798 10.33714 7.92946 -0.078017 0.942736 0.166073
19.72861 8.00749 3.89145 -0.299398 0.030240 -0.006356
6.25079 10.25760 5.47901 -0.006700 -0.012428 0.016978
6.78756 11.82338 4.85615 0.001032 -0.003614 0.004633
7.76825 11.09602 1.98383 -0.002652 0.006144 -0.004316
7.87863 7.69209 4.69504 0.001776 0.004396 -0.003905
9.01282 7.79503 3.32928 -0.001533 0.003173 0.003373
7.26483 7.89059 3.03245 -0.002614 -0.005671 -0.009268
3.31434 9.37191 2.52345 -0.024657 -0.001073 -0.020841
3.72124 8.96147 4.20752 0.005226 0.007305 -0.018596
4.79100 8.45657 2.88235 -0.001964 0.003088 -0.000590
5.21588 11.68409 1.25228 0.011532 -0.004323 0.008219
3.13201 11.88022 3.93516 0.024087 0.006740 -0.001231
11.56392 11.46816 4.14562 -0.041577 -0.030976 -0.044593
10.66005 12.06514 6.33137 0.002273 -0.052349 -0.000525
14.11561 8.54322 6.39584 -0.226757 0.037080 -0.023662
13.70494 9.46460 4.15340 -0.042842 -0.133740 -0.062227
10.17216 7.61747 6.41584 -0.042858 -0.056520 0.009885
12.21015 7.78318 7.78120 0.000136 -0.006971 0.002083
9.16499 9.51208 8.20366 -0.019815 0.007750 -0.001409
10.53535 9.83181 9.10798 0.005844 0.017949 0.019693
14.45992 11.85140 5.25493 -0.072158 -0.033956 -0.244486
14.44322 11.49511 6.90943 -0.939473 -0.491865 -1.557092
17.67774 15.25886 7.14863 -0.022364 -0.001754 0.013047
19.30279 15.22988 6.45302 -0.085657 0.036434 0.006018
18.73275 15.67466 3.42480 -0.003609 0.020435 0.008085
15.34090 13.89448 5.52611 -0.019418 0.054159 -0.004768
15.58503 13.62660 3.77714 -0.017219 -0.007232 -0.027819
15.45760 15.27862 4.41305 -0.045962 0.067258 -0.027614
16.48824 19.13320 5.80902 -0.001276 0.014485 -0.002582
16.08242 17.94301 7.06862 -0.000026 0.004638 -0.007971
15.76590 17.57658 5.35996 -0.001012 -0.000986 -0.004297
19.04594 18.31170 4.01646 -0.002838 -0.027631 0.008333
18.88750 18.87391 7.38709 0.009192 -0.021887 -0.008737
19.61546 11.37548 3.60367 -0.050099 0.044383 0.117068
20.06193 11.27978 5.99858 -0.128943 0.006220 0.002978
17.14579 7.67504 4.24087 0.127291 0.176604 -0.003354
17.96681 9.22809 2.50553 0.012719 -0.002942 0.135944
15.79785 10.98101 6.01012 1.539521 -0.008880 0.011685
16.10713 8.61358 6.28280 0.856623 0.696294 0.040243
17.29212 11.32756 8.18945 0.133943 -0.408346 0.018480
17.89690 9.77511 8.38169 0.897195 -0.594345 0.984831
20.45827 8.42287 3.32313 0.127715 0.029317 -0.066739
20.11284 7.58559 4.73176 0.068077 -0.046889 0.037062
-----------------------------------------------------------------------------------
total drift: 0.032640 -0.048547 -0.026616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.7138236660 eV
energy without entropy= -381.7254194767 energy(sigma->0) = -381.71768894
d Force = 0.2001923E+01[ 0.321E+00, 0.368E+01] d Energy = 0.1879851E+01 0.122E+00
d Force = 0.4181447E+02[ 0.361E+02, 0.475E+02] d Ewald = 0.4070517E+02 0.111E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -1.879851 1 .order -2.001923 -3.682827 -0.321019
(g-gl).g = 0.368E+01 g.g = 0.368E+01 gl.gl = 0.000E+00
g(Force) = 0.368E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.12655 (harmonic = 1.09549) maximal distance =0.21459141
next E = -381.733889 (d E = -1.89992)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1324254E-01 (-0.7720556E+00)
number of electron 183.9999844 magnetization
augmentation part 6.1520311 magnetization
free energy = -0.381727061734E+03 energy without entropy= -0.381738657544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.6636863E-02 (-0.9981185E-02)
number of electron 183.9999844 magnetization
augmentation part 6.1551954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
0.8082
free energy = -0.381733698596E+03 energy without entropy= -0.381745294407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1310552E-02 (-0.3838746E-03)
number of electron 183.9999844 magnetization
augmentation part 6.1544031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
1.2688 1.2688
free energy = -0.381732388044E+03 energy without entropy= -0.381743983855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.3613533E-03 (-0.2451408E-03)
number of electron 183.9999844 magnetization
augmentation part 6.1533526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
1.9329 0.9668 1.1573
free energy = -0.381732026691E+03 energy without entropy= -0.381743622502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4015940E-04 (-0.7909696E-04)
number of electron 183.9999844 magnetization
augmentation part 6.1534563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
2.2994 1.1827 1.1827 0.7963
free energy = -0.381732066850E+03 energy without entropy= -0.381743662661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.1444627E-04 (-0.1423456E-04)
number of electron 183.9999844 magnetization
augmentation part 6.1535125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
2.3780 0.9929 0.9929 1.2515 1.2515
free energy = -0.381732052404E+03 energy without entropy= -0.381743648215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.7979774E-05 (-0.2311355E-05)
number of electron 183.9999844 magnetization
augmentation part 6.1535125 magnetization
free energy = -0.381732044424E+03 energy without entropy= -0.381743640235E+03
--------------------------------------------------------------------------------------------------------
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 -57.5741 2 -57.4519 3 -58.0008 4 -57.5879 5 -57.5014
6 -57.9432 7 -93.0863 8 -93.5202 9 -93.0870 10 -92.6497
11 -92.8267 12 -93.0821 13 -93.4931 14 -93.4055 15 -92.8088
16 -92.3648 17 -79.3986 18 -79.7367 19 -80.4266 20 -80.2512
21 -79.4185 22 -79.9789 23 -80.4103 24 -80.2238 25 -71.9458
26 -72.2901 27 -71.9758 28 -72.2647 29 -72.5273 30 -72.2320
31 -41.6892 32 -41.6053 33 -43.4726 34 -41.2496 35 -41.2058
36 -41.3139 37 -41.8404 38 -41.7983 39 -41.7608 40 -44.7683
41 -44.6884 42 -39.7819 43 -39.6878 44 -39.8358 45 -39.7329
46 -39.7793 47 -39.8691 48 -42.9949 49 -42.9931 50 -42.8452
51 -42.4167 52 -41.7080 53 -41.6059 54 -43.4873 55 -41.3574
56 -41.2960 57 -41.3485 58 -41.7684 59 -41.7427 60 -41.7043
61 -44.7443 62 -44.6587 63 -39.9552 64 -39.9995 65 -39.7340
66 -39.7301 67 -39.7179 68 -39.3272 69 -43.1461 70 -43.5225
71 -43.0010 72 -43.0121
E-fermi : -3.9261 XC(G=0): -1.0255 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9826 2.00000
2 -24.9634 2.00000
3 -24.4670 2.00000
4 -24.4506 2.00000
5 -24.2528 2.00000
6 -24.0789 2.00000
7 -23.6636 2.00000
8 -23.5604 2.00000
9 -20.9239 2.00000
10 -20.5476 2.00000
11 -20.5342 2.00000
12 -20.2215 2.00000
13 -20.0509 2.00000
14 -19.6197 2.00000
15 -17.2448 2.00000
16 -17.2105 2.00000
17 -16.7302 2.00000
18 -16.7116 2.00000
19 -16.3258 2.00000
20 -16.3009 2.00000
21 -13.8169 2.00000
22 -13.6560 2.00000
23 -13.3874 2.00000
24 -13.3084 2.00000
25 -12.9831 2.00000
26 -12.8897 2.00000
27 -12.4865 2.00000
28 -12.4675 2.00000
29 -12.2919 2.00000
30 -12.1729 2.00000
31 -11.8460 2.00000
32 -11.6807 2.00000
33 -11.5784 2.00000
34 -11.4154 2.00000
35 -11.3937 2.00000
36 -11.0010 2.00000
37 -10.6908 2.00000
38 -10.5636 2.00000
39 -10.2229 2.00000
40 -10.2142 2.00000
41 -9.9892 2.00000
42 -9.9659 2.00000
43 -9.8993 2.00000
44 -9.8012 2.00000
45 -9.7706 2.00000
46 -9.6243 2.00000
47 -9.6162 2.00000
48 -9.5124 2.00000
49 -9.4368 2.00000
50 -9.3705 2.00000
51 -9.3424 2.00000
52 -9.2674 2.00000
53 -9.2158 2.00000
54 -9.1333 2.00000
55 -9.0891 2.00000
56 -9.0218 2.00000
57 -8.9249 2.00000
58 -8.7944 2.00000
59 -8.7390 2.00000
60 -8.6793 2.00000
61 -8.5982 2.00000
62 -8.3977 2.00000
63 -8.2230 2.00000
64 -8.1644 2.00000
65 -8.0681 2.00000
66 -8.0009 2.00000
67 -7.9685 2.00000
68 -7.9428 2.00000
69 -7.8449 2.00000
70 -7.8165 2.00000
71 -7.5933 2.00000
72 -7.2966 2.00000
73 -7.2565 2.00000
74 -7.2472 2.00000
75 -7.1947 2.00000
76 -7.1133 2.00000
77 -7.0786 2.00000
78 -7.0115 2.00000
79 -6.8576 2.00000
80 -6.8452 2.00000
81 -6.7985 2.00000
82 -6.6996 2.00000
83 -6.6681 2.00000
84 -6.5142 2.00000
85 -6.4608 2.00000
86 -5.9886 2.00000
87 -5.9457 2.00000
88 -5.9195 2.00000
89 -5.8053 2.00000
90 -5.4521 2.00000
91 -5.4205 2.00000
92 -4.0945 2.00000
93 -0.8135 -0.00000
94 -0.7981 -0.00000
95 -0.5488 -0.00000
96 -0.3418 -0.00000
97 -0.2594 -0.00000
98 -0.0451 -0.00000
99 -0.0064 -0.00000
100 0.0124 -0.00000
101 0.1185 -0.00000
102 0.2265 -0.00000
103 0.2928 -0.00000
104 0.3549 -0.00000
105 0.3580 -0.00000
106 0.4262 -0.00000
107 0.4486 -0.00000
108 0.5197 -0.00000
109 0.5464 -0.00000
110 0.5889 -0.00000
111 0.6323 -0.00000
112 0.6719 -0.00000
113 0.6938 -0.00000
114 0.7183 -0.00000
115 0.7437 -0.00000
116 0.7725 -0.00000
117 0.7955 -0.00000
118 0.8294 -0.00000
119 0.8720 -0.00000
120 0.8786 -0.00000
121 0.9026 -0.00000
122 0.9350 -0.00000
123 0.9838 -0.00000
124 1.0438 -0.00000
125 1.0578 -0.00000
126 1.0639 -0.00000
127 1.1000 -0.00000
128 1.1308 -0.00000
129 1.1571 -0.00000
130 1.1705 -0.00000
131 1.2050 -0.00000
132 1.2168 -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
10.179 13.536 0.001 0.003 -0.001 -0.005 -0.010 0.004
13.536 17.998 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.002 -0.003 8.445 -0.003 0.005
0.003 0.004 0.002 -4.313 0.001 -0.003 8.441 -0.001
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.001 8.433
-0.005 -0.006 8.445 -0.003 0.005 -18.660 0.006 -0.009
-0.010 -0.013 -0.003 8.441 -0.001 0.006 -18.652 0.003
0.004 0.005 0.005 -0.001 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.112 0.196 -0.032 0.017 0.030 -0.005
-3.080 1.333 -0.085 -0.154 0.033 -0.009 -0.017 0.003
0.112 -0.085 1.591 -0.001 -0.006 0.137 -0.004 0.005
0.196 -0.154 -0.001 1.588 -0.003 -0.004 0.132 -0.002
-0.032 0.033 -0.006 -0.003 1.604 0.005 -0.002 0.124
0.017 -0.009 0.137 -0.004 0.005 0.012 -0.001 0.001
0.030 -0.017 -0.004 0.132 -0.002 -0.001 0.011 -0.000
-0.005 0.003 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 4025.31917 5575.37626 5230.69539 992.82105 -226.91008 442.24933
Hartree 5951.93586 7659.68986 7572.70834 978.25080 -175.55500 467.29710
E(xc) -724.58142 -725.01770 -725.38512 0.04519 -0.22135 -0.03149
Local -11967.54980-15218.33353-14779.89364 -1970.22979 379.26653 -904.92217
n-local -63.46545 -62.04080 -61.96919 -0.89299 -0.50809 -1.47894
augment 10.49860 9.68171 10.66022 0.11835 1.11430 -0.46815
Kinetic 2757.15990 2738.46682 2732.68288 -2.08406 22.21304 -4.32814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.0796046 -9.4146371 -7.7383855 -1.9714392 -0.6006694 -1.6824570
in kB 0.3702106 -1.6759909 -1.3775851 -0.3509550 -0.1069310 -0.2995105
external PRESSURE = -0.8944551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.628E+01 -.950E+02 -.684E+02 -.902E+01 0.102E+03 0.727E+02 0.274E+01 -.652E+01 -.433E+01 0.446E-03 0.187E-03 0.284E-03
-.542E+02 0.215E+01 0.486E+02 0.554E+02 -.201E+01 -.513E+02 -.129E+01 -.871E-01 0.277E+01 0.204E-03 -.137E-02 0.170E-02
-.717E+02 0.747E+01 -.306E+02 0.738E+02 -.761E+01 0.327E+02 -.224E+01 0.147E+00 -.209E+01 -.555E-03 -.143E-02 0.508E-03
0.146E+02 0.561E+02 0.102E+02 -.165E+02 -.581E+02 -.957E+01 0.204E+01 0.218E+01 -.620E+00 0.279E-02 0.132E-02 0.755E-03
-.350E+01 0.859E+01 0.601E+02 0.312E+01 -.765E+01 -.628E+02 0.395E+00 -.947E+00 0.285E+01 0.176E-02 0.285E-03 0.174E-02
0.300E+01 -.790E+01 -.284E+01 -.429E+01 0.102E+02 0.206E+01 0.255E+01 -.215E+01 0.776E+00 0.771E-02 -.177E-02 0.579E-03
0.509E+01 0.596E+02 -.124E+02 -.552E+01 -.612E+02 0.124E+02 0.136E+01 0.233E+01 0.472E-01 0.501E-02 -.218E-03 0.585E-03
-.179E+02 -.623E+02 -.600E+02 0.184E+02 0.686E+02 0.617E+02 -.348E+00 -.673E+01 -.175E+01 0.397E-02 -.221E-02 0.228E-03
-.674E+02 0.555E+02 -.682E+02 0.738E+02 -.608E+02 0.729E+02 -.535E+01 0.458E+01 -.361E+01 0.179E-02 0.570E-03 -.955E-03
-.841E+02 -.746E+01 0.533E+02 0.895E+02 0.104E+02 -.576E+02 -.519E+01 -.291E+01 0.417E+01 -.753E-03 0.122E-02 0.139E-02
-.584E+02 0.560E+02 -.550E+02 0.612E+02 -.591E+02 0.610E+02 -.269E+01 0.308E+01 -.593E+01 -.586E-03 0.194E-02 0.105E-02
-----------------------------------------------------------------------------------------------
0.633E+02 -.645E+02 -.219E+02 -.227E-12 -.156E-12 0.377E-12 -.634E+02 0.646E+02 0.218E+02 0.139E+00 -.100E+00 0.417E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55825 10.78372 4.56010 -0.049765 0.018649 -0.044036
8.06449 8.18548 3.72879 0.009229 -0.008692 0.003314
4.14453 9.27238 3.23891 0.004953 -0.015504 0.038634
18.24445 15.47417 6.22764 0.203067 -0.061584 0.043346
15.84727 14.27541 4.62573 0.389232 -0.088536 0.113820
16.47726 18.05825 6.04683 0.038997 -0.019014 0.014856
8.15980 10.04257 3.90641 0.115890 0.025687 0.063541
5.10821 10.87066 3.39728 0.068913 -0.027619 0.021226
10.85782 10.95431 5.35302 0.068717 0.207941 0.065561
13.43367 9.61451 5.61279 1.806788 1.024839 -0.385457
11.08847 8.53230 7.14931 -0.186954 0.013936 0.140503
17.72516 14.29103 4.85819 -0.796213 1.170889 -0.352172
18.18613 17.30081 5.89168 -0.130357 -0.018686 -0.058169
18.97992 11.35617 4.96515 0.670525 1.359133 -0.407187
18.15281 8.74285 3.91448 0.377445 -1.639529 -1.424315
16.84377 9.99566 6.31845 -1.849603 -1.356104 -0.125289
8.55200 10.77052 2.47308 -0.011976 -0.008639 0.005100
9.36200 10.38016 4.98581 -0.045304 -0.052005 -0.025178
5.79609 11.29584 1.92651 -0.019078 0.008949 -0.022832
4.07457 12.09373 3.85626 -0.055834 0.013108 0.005394
18.47127 14.73122 3.45039 0.061410 -0.033803 -0.044904
18.17336 12.79808 5.24420 0.705990 -1.978357 0.187259
18.76052 17.43507 4.32074 0.028239 0.031915 -0.023173
19.23497 18.11476 6.89399 0.050719 0.051928 0.062030
11.82778 9.67018 6.03918 -2.269389 -0.472139 0.474956
10.11874 9.22466 8.40663 0.103998 -0.080427 -0.154894
14.06967 11.21427 5.94242 -1.129808 0.833849 1.775468
17.94412 9.99692 5.01357 0.614790 0.824062 0.686208
17.22026 10.33411 7.93351 -0.150200 1.122450 0.097555
19.72930 8.00662 3.89091 -0.349071 0.046634 0.001194
6.25078 10.25762 5.47894 -0.007730 -0.014445 0.020550
6.78754 11.82337 4.85618 0.001259 -0.003781 0.004646
7.76826 11.09603 1.98385 -0.003945 0.006902 -0.005537
7.87864 7.69210 4.69500 0.001433 0.004500 -0.003591
9.01283 7.79500 3.32929 -0.002159 0.004025 0.003348
7.26492 7.89062 3.03249 -0.004860 -0.006786 -0.011259
3.31436 9.37191 2.52348 -0.028454 -0.001179 -0.024082
3.72121 8.96146 4.20756 0.006334 0.008465 -0.021942
4.79100 8.45656 2.88235 -0.002530 0.003608 -0.000812
5.21588 11.68409 1.25229 0.012823 -0.004955 0.009013
3.13199 11.88022 3.93516 0.027166 0.007505 -0.001528
11.56381 11.46816 4.14558 -0.045887 -0.036141 -0.050450
10.66008 12.06518 6.33147 0.002413 -0.060950 -0.002976
14.11430 8.54456 6.39576 -0.227457 0.026945 -0.028001
13.70598 9.46503 4.15359 -0.066069 -0.155446 -0.065037
10.17206 7.61739 6.41603 -0.045573 -0.061123 0.006451
12.21020 7.78315 7.78129 -0.000804 -0.006272 -0.000342
9.16490 9.51204 8.20368 -0.020880 0.009446 -0.002086
10.53533 9.83179 9.10811 0.006895 0.020258 0.020005
14.45659 11.85322 5.25407 -0.108709 -0.197000 -0.138798
14.43920 11.49617 6.91005 -1.073190 -0.577439 -1.805777
17.67777 15.25886 7.14864 -0.025723 -0.002242 0.014518
19.30272 15.22974 6.45297 -0.095323 0.043235 0.007427
18.73277 15.67465 3.42478 -0.004617 0.022940 0.009311
15.34099 13.89508 5.52638 -0.024011 0.048748 -0.009426
15.58516 13.62669 3.77686 -0.022092 -0.010106 -0.026431
15.45734 15.27835 4.41309 -0.047634 0.081715 -0.031968
16.48823 19.13316 5.80902 -0.001542 0.017107 -0.002992
16.08243 17.94303 7.06862 -0.000138 0.004717 -0.008896
15.76588 17.57664 5.35995 -0.000919 -0.002265 -0.004884
19.04599 18.31170 4.01645 -0.004327 -0.031034 0.009471
18.88754 18.87390 7.38712 0.009675 -0.024425 -0.010467
19.61558 11.37578 3.60358 -0.059125 0.045010 0.132966
20.06205 11.28011 5.99859 -0.147488 0.000789 0.003271
17.14563 7.67479 4.24073 0.144720 0.202296 -0.000906
17.96675 9.22790 2.50514 0.014391 0.000526 0.158925
15.82195 10.97687 6.00988 1.256449 0.122597 -0.007278
16.10853 8.61286 6.28263 0.933646 0.774322 0.046380
17.29242 11.32733 8.18883 0.143257 -0.458662 0.034320
17.89773 9.77482 8.38395 1.015278 -0.676294 1.084534
20.45832 8.42285 3.32304 0.142743 0.033702 -0.073257
20.11279 7.58559 4.73179 0.077355 -0.052140 0.041226
-----------------------------------------------------------------------------------
total drift: 0.045081 -0.045518 -0.022157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.7320444241 eV
energy without entropy= -381.7436402349 energy(sigma->0) = -381.73590969
d Force = 0.1845406E-01[-0.372E-02, 0.406E-01] d Energy = 0.1822076E-01 0.233E-03
d Force = 0.4524206E+01[ 0.447E+01, 0.457E+01] d Ewald = 0.4523631E+01 0.575E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1430246E+01 (-0.4218584E+02)
number of electron 183.9999866 magnetization
augmentation part 6.1004950 magnetization
free energy = -0.380301806284E+03 energy without entropy= -0.380313440043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1754710E+01 (-0.2141814E+01)
number of electron 183.9999865 magnetization
augmentation part 6.1779821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
0.7457
free energy = -0.382056516508E+03 energy without entropy= -0.382070940456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2367151E+00 (-0.7142153E-01)
number of electron 183.9999865 magnetization
augmentation part 6.1521271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
1.1273 1.1273
free energy = -0.381819801411E+03 energy without entropy= -0.381833154278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.7207587E-01 (-0.5634269E-01)
number of electron 183.9999866 magnetization
augmentation part 6.1250008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
0.8283 1.3585 1.3585
free energy = -0.381747725538E+03 energy without entropy= -0.381759584906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.5976683E-02 (-0.6460689E-02)
number of electron 183.9999866 magnetization
augmentation part 6.1309515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
2.2960 1.0580 1.0580 0.9322
free energy = -0.381741748854E+03 energy without entropy= -0.381754766942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.7061675E-02 (-0.3240522E-02)
number of electron 183.9999866 magnetization
augmentation part 6.1284078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
2.3065 1.0987 1.0987 1.0323 0.8369
free energy = -0.381734687179E+03 energy without entropy= -0.381748647591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2375547E-03 (-0.9829142E-03)
number of electron 183.9999866 magnetization
augmentation part 6.1259253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.3427 1.1038 1.1038 1.0083 1.0083 0.5070
free energy = -0.381734924734E+03 energy without entropy= -0.381748935794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2934677E-03 (-0.9018916E-04)
number of electron 183.9999866 magnetization
augmentation part 6.1266583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
2.3356 1.6732 1.1060 1.1060 0.8170 0.8842 0.8842
free energy = -0.381734631266E+03 energy without entropy= -0.381749110122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1997030E-03 (-0.4001396E-04)
number of electron 183.9999866 magnetization
augmentation part 6.1272176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
2.6039 2.0961 0.9636 0.9636 1.0263 1.0263 0.9699 0.6754
free energy = -0.381734431563E+03 energy without entropy= -0.381750030856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.3422036E-04 (-0.6117200E-04)
number of electron 183.9999866 magnetization
augmentation part 6.1276652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
2.6092 2.0933 0.9625 0.9625 1.0285 1.0285 0.9761 0.6832 0.1212
free energy = -0.381734465783E+03 energy without entropy= -0.381751719056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6951088E-04 (-0.4449491E-04)
number of electron 183.9999866 magnetization
augmentation part 6.1277381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
2.6077 2.1000 0.9651 0.9651 1.0501 1.0501 0.9731 0.6952 0.4753 0.4753
free energy = -0.381734535294E+03 energy without entropy= -0.381752518270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.6117329E-05 (-0.3192129E-05)
number of electron 183.9999866 magnetization
augmentation part 6.1277381 magnetization
free energy = -0.381734529177E+03 energy without entropy= -0.381752644295E+03
--------------------------------------------------------------------------------------------------------
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 -57.4332 2 -57.2896 3 -57.9039 4 -57.8775 5 -57.8698
6 -58.1275 7 -92.8884 8 -93.4081 9 -92.8255 10 -92.9861
11 -92.3835 12 -93.5412 13 -93.7145 14 -92.7965 15 -92.9131
16 -92.5100 17 -79.2507 18 -79.4411 19 -80.3240 20 -80.1348
21 -79.7832 22 -79.8117 23 -80.6141 24 -80.3437 25 -71.6122
26 -71.9409 27 -72.1828 28 -71.8157 29 -72.4350 30 -72.4864
31 -41.5378 32 -41.4706 33 -43.3380 34 -41.0882 35 -41.0576
36 -41.1575 37 -41.7301 38 -41.7220 39 -41.6637 40 -44.6957
41 -44.6227 42 -39.7392 43 -39.4939 44 -40.0882 45 -40.2572
46 -39.3629 47 -39.6026 48 -42.6621 49 -42.6535 50 -42.0626
51 -43.2456 52 -41.9396 53 -41.9404 54 -43.8036 55 -41.6475
56 -41.5672 57 -41.6062 58 -41.9295 59 -41.9130 60 -41.8797
61 -44.9704 62 -44.8126 63 -39.8483 64 -39.5515 65 -40.1548
66 -40.1244 67 -40.1478 68 -40.1868 69 -43.8175 70 -42.5769
71 -43.0897 72 -43.1661
E-fermi : -4.7110 XC(G=0): -1.0666 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1492 2.00000
2 -24.8817 2.00000
3 -24.6050 2.00000
4 -24.3650 2.00000
5 -24.3404 2.00000
6 -23.8743 2.00000
7 -23.7905 2.00000
8 -23.3286 2.00000
9 -20.6908 2.00000
10 -20.5345 2.00000
11 -20.3810 2.00000
12 -20.0918 2.00000
13 -19.5484 2.00000
14 -19.2945 2.00000
15 -17.4782 2.00000
16 -17.1301 2.00000
17 -17.0026 2.00000
18 -16.6351 2.00000
19 -16.5888 2.00000
20 -16.1517 2.00000
21 -13.7816 2.00000
22 -13.4885 2.00000
23 -13.3918 2.00000
24 -13.1301 2.00000
25 -12.9382 2.00000
26 -12.7582 2.00000
27 -12.6363 2.00000
28 -12.4831 2.00000
29 -12.3821 2.00000
30 -12.0306 2.00000
31 -11.8338 2.00000
32 -11.6448 2.00000
33 -11.5561 2.00000
34 -11.4326 2.00000
35 -11.0540 2.00000
36 -10.7568 2.00000
37 -10.5759 2.00000
38 -10.4091 2.00000
39 -10.3132 2.00000
40 -10.1854 2.00000
41 -10.0698 2.00000
42 -9.9656 2.00000
43 -9.8690 2.00000
44 -9.8263 2.00000
45 -9.7949 2.00000
46 -9.6999 2.00000
47 -9.6167 2.00000
48 -9.4881 2.00000
49 -9.4752 2.00000
50 -9.3588 2.00000
51 -9.2581 2.00000
52 -9.1670 2.00000
53 -9.1408 2.00000
54 -9.0986 2.00000
55 -9.0029 2.00000
56 -8.9305 2.00000
57 -8.8414 2.00000
58 -8.8286 2.00000
59 -8.6885 2.00000
60 -8.6193 2.00000
61 -8.5236 2.00000
62 -8.3369 2.00000
63 -8.2522 2.00000
64 -8.2012 2.00000
65 -8.1186 2.00000
66 -8.0368 2.00000
67 -7.9427 2.00000
68 -7.9196 2.00000
69 -7.8445 2.00000
70 -7.7304 2.00000
71 -7.6972 2.00000
72 -7.5049 2.00000
73 -7.4163 2.00000
74 -7.3500 2.00000
75 -7.2236 2.00000
76 -7.1346 2.00000
77 -7.0254 2.00000
78 -6.9645 2.00000
79 -6.9196 2.00000
80 -6.8620 2.00000
81 -6.7889 2.00000
82 -6.6766 2.00000
83 -6.6500 2.00000
84 -6.3757 2.00000
85 -6.3345 2.00000
86 -6.1192 2.00000
87 -5.7762 2.00000
88 -5.7067 2.00000
89 -5.6631 2.00000
90 -5.4379 2.00000
91 -5.0828 2.02451
92 -4.8692 1.97549
93 -0.9089 -0.00000
94 -0.7130 -0.00000
95 -0.6304 -0.00000
96 -0.3800 -0.00000
97 -0.1547 -0.00000
98 -0.1293 -0.00000
99 -0.0638 -0.00000
100 0.0278 -0.00000
101 0.0813 -0.00000
102 0.1879 -0.00000
103 0.2191 -0.00000
104 0.2835 -0.00000
105 0.3163 -0.00000
106 0.3724 -0.00000
107 0.3955 -0.00000
108 0.5181 -0.00000
109 0.5468 -0.00000
110 0.5732 -0.00000
111 0.5909 -0.00000
112 0.5956 -0.00000
113 0.6597 0.00000
114 0.7010 0.00000
115 0.7222 0.00000
116 0.7388 0.00000
117 0.7669 0.00000
118 0.7770 0.00000
119 0.8431 0.00000
120 0.8767 0.00000
121 0.9047 0.00000
122 0.9142 0.00000
123 0.9268 0.00000
124 0.9651 0.00000
125 0.9855 0.00000
126 1.0178 0.00000
127 1.0767 0.00000
128 1.0908 0.00000
129 1.1020 0.00000
130 1.1673 0.00000
131 1.1701 0.00000
132 1.1822 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
10.171 13.524 0.002 0.003 -0.001 -0.005 -0.010 0.004
13.524 17.983 0.002 0.004 -0.002 -0.007 -0.013 0.005
0.002 0.002 -4.308 0.002 -0.003 8.430 -0.003 0.005
0.003 0.004 0.002 -4.306 0.001 -0.003 8.426 -0.001
-0.001 -0.002 -0.003 0.001 -4.302 0.005 -0.001 8.418
-0.005 -0.007 8.430 -0.003 0.005 -18.631 0.006 -0.009
-0.010 -0.013 -0.003 8.426 -0.001 0.006 -18.623 0.002
0.004 0.005 0.005 -0.001 8.418 -0.009 0.002 -18.608
total augmentation occupancy for first ion, spin component: 1
7.262 -3.079 0.115 0.193 -0.037 0.017 0.030 -0.006
-3.079 1.332 -0.087 -0.153 0.038 -0.010 -0.017 0.004
0.115 -0.087 1.589 -0.000 -0.007 0.137 -0.004 0.005
0.193 -0.153 -0.000 1.587 -0.001 -0.004 0.132 -0.002
-0.037 0.038 -0.007 -0.001 1.605 0.005 -0.002 0.124
0.017 -0.010 0.137 -0.004 0.005 0.012 -0.001 0.001
0.030 -0.017 -0.004 0.132 -0.002 -0.001 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 3988.20679 5549.07397 5232.64680 982.94927 -212.32499 456.17304
Hartree 5926.03959 7622.66388 7578.54628 969.64533 -169.02138 478.70487
E(xc) -724.29204 -724.86758 -725.16198 0.04670 -0.15573 -0.01749
Local -11900.34208-15157.19122-14790.96681 -1952.81498 360.60196 -927.95019
n-local -62.93831 -59.64902 -60.43834 -1.03977 -2.22982 -1.88322
augment 10.24376 9.56775 10.54111 0.07223 1.09991 -0.41380
Kinetic 2748.73840 2741.09783 2732.98641 -0.35960 22.86485 -4.67228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5811493 -6.5416476 -9.0837835 -1.5008234 0.8348067 -0.0590515
in kB -0.2814757 -1.1645422 -1.6170925 -0.2671761 0.1486120 -0.0105123
external PRESSURE = -1.0210368 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
-----------------------------------------------------------------------------------------------
0.988E+02 -.338E+02 -.103E+03 -.975E+02 0.321E+02 0.996E+02 -.128E+01 0.162E+01 0.318E+01 -.153E-01 0.939E-02 -.116E-01
0.536E+02 0.183E+03 0.374E+02 -.532E+02 -.180E+03 -.369E+02 -.443E+00 -.314E+01 -.468E+00 -.258E-02 -.458E-02 -.228E-01
0.159E+03 0.114E+03 0.161E+02 -.157E+03 -.111E+03 -.159E+02 -.182E+01 -.251E+01 -.280E+00 -.178E-01 -.315E-02 -.481E-02
-.689E+02 -.241E+02 -.120E+03 0.676E+02 0.247E+02 0.117E+03 0.105E+01 -.508E+00 0.303E+01 -.936E-02 0.838E-02 -.124E-01
0.112E+03 -.605E+02 0.503E+02 -.110E+03 0.604E+02 -.500E+02 -.323E+01 0.328E+00 -.391E+00 0.159E-01 0.311E-02 -.594E-02
0.100E+03 -.124E+03 -.338E+02 -.978E+02 0.123E+03 0.335E+02 -.262E+01 0.127E+01 0.328E+00 0.115E-01 -.108E-01 -.708E-02
0.819E+02 0.559E+02 0.841E+01 -.839E+02 -.575E+02 -.963E+01 0.210E+01 0.159E+01 0.130E+01 0.982E-03 0.942E-02 -.233E-01
0.121E+03 0.228E+02 -.198E+02 -.121E+03 -.256E+02 0.218E+02 -.885E-01 0.286E+01 -.198E+01 -.161E-01 0.565E-02 -.750E-02
-.113E+02 -.148E+03 0.114E+02 0.126E+02 0.150E+03 -.109E+02 -.194E+01 -.192E+01 -.325E+00 0.614E-01 0.321E-01 -.415E-01
-.527E+02 0.130E+03 0.489E+02 0.537E+02 -.130E+03 -.487E+02 -.277E+01 0.140E+01 0.103E+01 0.892E-01 0.313E-01 -.283E-01
0.143E+02 0.187E+03 -.854E+02 -.149E+02 -.187E+03 0.849E+02 -.124E+00 -.228E+00 0.109E+01 0.736E-01 -.215E-01 -.600E-01
-.824E+00 -.419E+02 -.700E+01 -.160E+01 0.463E+02 0.628E+01 0.317E+01 -.641E+01 0.128E+01 -.906E-02 0.120E-01 -.773E-02
-.553E+00 -.767E+02 -.535E+02 -.242E+01 0.761E+02 0.549E+02 0.313E+01 0.815E+00 -.131E+01 -.478E-02 -.362E-02 -.763E-02
-.239E+03 0.498E+02 0.422E+02 0.240E+03 -.503E+02 -.427E+02 -.883E-01 -.126E+01 0.358E+00 -.279E-01 -.104E-01 -.133E-01
0.988E+00 0.125E+03 0.115E+03 -.555E+00 -.126E+03 -.117E+03 -.908E+00 0.239E+01 0.248E+01 -.479E-02 0.597E-03 0.281E-02
0.244E+01 0.122E+03 -.594E+02 -.758E+01 -.118E+03 0.579E+02 0.612E+01 -.424E+01 0.199E+01 0.922E-02 0.924E-02 -.342E-01
-.878E+02 -.806E+02 0.257E+03 0.125E+03 0.819E+02 -.265E+03 -.370E+02 -.136E+01 0.822E+01 0.172E-01 0.147E-01 -.247E-01
0.700E+02 -.351E+02 -.739E+02 -.750E+02 0.304E+02 0.876E+02 0.492E+01 0.484E+01 -.137E+02 0.244E-01 0.310E-01 -.607E-01
0.805E+02 -.905E+02 0.249E+03 -.463E+02 0.828E+02 -.246E+03 -.341E+02 0.766E+01 -.212E+01 -.122E-01 0.103E-01 -.146E-01
0.233E+03 -.226E+03 -.711E+02 -.213E+03 0.257E+03 0.768E+02 -.202E+02 -.317E+02 -.574E+01 -.214E-01 0.128E-01 -.224E-02
-.167E+03 -.184E+02 0.303E+03 0.172E+03 -.956E+01 -.329E+03 -.523E+01 0.280E+02 0.263E+02 -.220E-01 0.933E-02 0.529E-02
-.129E+03 -.659E+01 -.493E+02 0.119E+03 0.121E+02 0.623E+02 0.847E+01 -.152E+01 -.130E+02 -.400E-01 0.326E-01 -.228E-01
-.152E+03 -.163E+03 0.205E+03 0.152E+03 0.131E+03 -.218E+03 0.787E+00 0.318E+02 0.139E+02 -.137E-01 -.951E-02 0.346E-02
-.242E+03 -.163E+03 -.169E+03 0.276E+03 0.146E+03 0.168E+03 -.343E+02 0.166E+02 0.146E+01 -.185E-01 -.101E-01 -.158E-01
-.784E+01 0.797E+02 -.237E+02 0.886E+01 -.801E+02 0.240E+02 0.952E+00 0.476E+00 -.158E+01 0.130E+00 0.353E-01 -.771E-01
0.104E+03 0.611E+02 -.202E+03 -.102E+03 -.755E+02 0.204E+03 -.219E+01 0.146E+02 -.181E+01 0.277E-01 0.166E-01 -.151E-01
0.457E+02 -.956E+02 -.384E+02 -.667E+02 0.996E+02 0.355E+02 0.216E+02 -.274E+01 -.676E+00 0.747E-01 0.324E-01 -.518E-01
-.892E+02 0.112E+03 0.391E+02 0.882E+02 -.114E+03 -.414E+02 0.102E+01 -.253E+00 0.198E+01 -.251E-01 -.889E-02 -.201E-01
-.592E+02 0.672E+02 -.224E+03 0.446E+02 -.768E+02 0.225E+03 0.161E+02 0.495E+01 -.706E+00 0.564E-02 -.999E-02 -.575E-01
-.173E+03 0.163E+03 0.664E+02 0.165E+03 -.171E+03 -.731E+02 0.951E+01 0.731E+01 0.656E+01 -.195E-01 -.104E-01 -.524E-02
0.425E+02 0.245E+02 -.734E+02 -.439E+02 -.270E+02 0.778E+02 0.142E+01 0.247E+01 -.441E+01 -.647E-02 0.200E-02 -.233E-02
0.956E+01 -.758E+02 -.380E+02 -.844E+01 0.807E+02 0.395E+02 -.111E+01 -.494E+01 -.147E+01 -.312E-02 0.487E-02 -.239E-02
0.490E+02 -.417E+02 0.804E+02 -.553E+02 0.444E+02 -.845E+02 0.632E+01 -.276E+01 0.418E+01 0.129E-02 0.276E-02 -.391E-02
0.274E+02 0.655E+02 -.461E+02 -.283E+02 -.679E+02 0.509E+02 0.869E+00 0.245E+01 -.472E+01 -.317E-02 -.310E-02 -.579E-02
-.375E+02 0.601E+02 0.353E+02 0.422E+02 -.620E+02 -.373E+02 -.464E+01 0.194E+01 0.196E+01 0.420E-02 -.233E-02 -.702E-02
0.485E+02 0.561E+02 0.447E+02 -.523E+02 -.576E+02 -.481E+02 0.384E+01 0.148E+01 0.339E+01 -.214E-02 -.227E-02 -.477E-02
0.748E+02 0.161E+02 0.433E+02 -.788E+02 -.157E+02 -.468E+02 0.401E+01 -.414E+00 0.347E+01 -.501E-02 -.886E-03 -.155E-02
0.556E+02 0.386E+02 -.512E+02 -.577E+02 -.402E+02 0.559E+02 0.208E+01 0.157E+01 -.472E+01 -.582E-02 -.132E-02 0.119E-03
0.528E+01 0.692E+02 0.257E+02 -.213E+01 -.732E+02 -.275E+02 -.314E+01 0.403E+01 0.176E+01 -.447E-02 -.174E-02 -.210E-02
0.693E+02 -.503E+02 0.962E+02 -.742E+02 0.537E+02 -.102E+03 0.481E+01 -.339E+01 0.592E+01 -.241E-02 0.234E-02 -.296E-02
0.123E+03 -.304E+01 -.153E+02 -.131E+03 0.139E+01 0.161E+02 0.820E+01 0.161E+01 -.767E+00 -.599E-02 0.171E-02 0.349E-03
-.107E+02 -.328E+02 0.448E+02 0.121E+02 0.338E+02 -.475E+02 -.144E+01 -.111E+01 0.257E+01 0.173E-01 0.563E-02 -.505E-02
0.161E+02 -.576E+02 -.330E+02 -.165E+02 0.600E+02 0.351E+02 0.391E+00 -.231E+01 -.209E+01 0.130E-01 0.111E-01 -.869E-02
-.159E+02 0.538E+02 -.204E+02 0.171E+02 -.560E+02 0.220E+02 -.130E+01 0.229E+01 -.169E+01 0.210E-01 0.383E-02 -.947E-02
-.788E+01 0.263E+02 0.533E+02 0.842E+01 -.267E+02 -.568E+02 -.521E+00 0.405E+00 0.316E+01 0.180E-01 0.431E-02 -.326E-02
0.254E+02 0.610E+02 0.151E+01 -.274E+02 -.631E+02 -.296E+01 0.187E+01 0.187E+01 0.156E+01 0.624E-02 -.852E-02 -.125E-01
-.210E+02 0.497E+02 -.341E+02 0.233E+02 -.513E+02 0.353E+02 -.229E+01 0.156E+01 -.131E+01 0.235E-01 -.715E-02 -.593E-02
0.887E+02 -.125E+02 -.225E+02 -.951E+02 0.143E+02 0.212E+02 0.668E+01 -.193E+01 0.132E+01 -.210E-01 0.800E-02 -.407E-02
-.131E+02 -.388E+02 -.820E+02 0.158E+02 0.427E+02 0.867E+02 -.282E+01 -.412E+01 -.495E+01 0.151E-01 0.162E-01 0.174E-01
-.161E+02 -.398E+02 0.477E+02 0.171E+02 0.410E+02 -.496E+02 -.274E+01 -.264E+01 0.362E+01 0.128E-01 0.117E-02 -.175E-02
-.246E+02 -.259E+02 -.809E+02 0.294E+02 0.274E+02 0.890E+02 -.426E+01 -.140E+01 -.653E+01 0.158E-01 0.294E-02 -.149E-01
0.178E+02 0.246E+01 -.788E+02 -.205E+02 -.349E+01 0.831E+02 0.267E+01 0.105E+01 -.439E+01 0.191E-03 0.355E-02 -.646E-02
-.852E+02 0.811E+01 -.381E+02 0.905E+02 -.939E+01 0.393E+02 -.515E+01 0.122E+01 -.116E+01 -.573E-02 0.410E-02 -.369E-02
-.493E+02 -.790E+02 0.499E+02 0.516E+02 0.867E+02 -.504E+02 -.223E+01 -.771E+01 0.390E+00 -.382E-02 0.425E-03 0.210E-02
0.460E+02 -.523E+01 -.426E+02 -.485E+02 0.348E+01 0.469E+02 0.259E+01 0.178E+01 -.433E+01 0.802E-02 0.139E-02 -.619E-02
0.335E+02 0.163E+02 0.650E+02 -.348E+02 -.193E+02 -.690E+02 0.137E+01 0.306E+01 0.412E+01 0.605E-02 0.222E-02 0.233E-02
0.483E+02 -.610E+02 0.245E+02 -.502E+02 0.655E+02 -.256E+02 0.200E+01 -.471E+01 0.106E+01 0.682E-02 -.587E-03 -.136E-03
0.174E+02 -.797E+02 0.846E+01 -.174E+02 0.849E+02 -.962E+01 0.357E-01 -.522E+01 0.116E+01 0.362E-02 -.485E-02 -.792E-03
0.397E+02 -.191E+02 -.645E+02 -.417E+02 0.186E+02 0.695E+02 0.200E+01 0.540E+00 -.497E+01 0.510E-02 -.190E-02 -.486E-02
0.599E+02 -.875E+01 0.307E+02 -.634E+02 0.646E+01 -.341E+02 0.353E+01 0.231E+01 0.335E+01 0.576E-02 -.260E-02 -.636E-03
-.486E+02 -.106E+03 0.549E+02 0.512E+02 0.114E+03 -.578E+02 -.255E+01 -.748E+01 0.281E+01 -.314E-02 -.433E-02 0.250E-02
0.662E+01 -.952E+02 -.685E+02 -.948E+01 0.102E+03 0.730E+02 0.280E+01 -.661E+01 -.438E+01 -.202E-02 -.342E-02 -.393E-02
-.542E+02 0.287E+01 0.497E+02 0.558E+02 -.281E+01 -.531E+02 -.131E+01 0.318E-01 0.291E+01 -.725E-02 -.134E-02 -.270E-04
-.720E+02 0.831E+01 -.315E+02 0.743E+02 -.853E+01 0.337E+02 -.213E+01 0.271E+00 -.217E+01 -.818E-02 -.693E-03 -.559E-02
0.158E+02 0.550E+02 0.898E+01 -.182E+02 -.574E+02 -.814E+01 0.222E+01 0.215E+01 -.818E+00 0.395E-02 0.173E-02 -.137E-02
-.262E+01 0.706E+01 0.598E+02 0.210E+01 -.579E+01 -.631E+02 0.477E+00 -.125E+01 0.295E+01 -.945E-03 -.154E-02 0.370E-02
0.116E+02 -.103E+02 -.166E+01 -.151E+02 0.146E+02 0.335E+00 0.227E+01 -.280E+01 0.919E+00 0.582E-02 -.589E-04 -.610E-02
0.671E+01 0.597E+02 -.121E+02 -.818E+01 -.631E+02 0.121E+02 0.165E+01 0.282E+01 0.799E-01 0.955E-02 0.348E-02 -.724E-02
-.182E+02 -.666E+02 -.599E+02 0.192E+02 0.775E+02 0.627E+02 -.517E+00 -.831E+01 -.207E+01 0.733E-03 -.265E-03 -.978E-02
-.617E+02 0.525E+02 -.638E+02 0.643E+02 -.546E+02 0.659E+02 -.390E+01 0.356E+01 -.267E+01 -.129E-02 -.145E-02 -.789E-02
-.840E+02 -.693E+01 0.520E+02 0.886E+02 0.944E+01 -.556E+02 -.500E+01 -.275E+01 0.387E+01 -.719E-02 -.394E-02 0.652E-03
-.590E+02 0.554E+02 -.545E+02 0.615E+02 -.582E+02 0.599E+02 -.273E+01 0.294E+01 -.572E+01 -.598E-02 -.108E-02 -.477E-02
-----------------------------------------------------------------------------------------------
0.548E+02 -.426E+02 -.208E+02 -.995E-13 0.398E-12 -.497E-13 -.552E+02 0.423E+02 0.215E+02 0.360E+00 0.242E+00 -.783E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55629 10.78436 4.55844 -0.000939 -0.024036 0.033362
8.06498 8.18536 3.72885 -0.028810 0.011447 -0.021600
4.14447 9.27168 3.24021 -0.019469 0.023316 -0.078840
18.25151 15.47207 6.22896 -0.276550 0.065068 0.059036
15.86347 14.27194 4.62984 -0.529690 0.158287 -0.170205
16.47898 18.05748 6.04728 -0.064514 0.008286 -0.033157
8.16451 10.04372 3.90938 0.055552 0.010750 0.066676
5.11093 10.86952 3.39776 -0.039136 0.038067 0.021715
10.86273 10.96524 5.35475 -0.533698 -0.079313 0.204836
13.46399 9.63939 5.59014 -1.691248 0.812196 1.167109
11.08117 8.53137 7.15222 -0.666966 -0.783928 0.566027
17.69883 14.33852 4.84502 0.738678 -1.921760 0.547867
18.18139 17.30038 5.88937 0.152191 0.201477 0.109537
19.00591 11.40701 4.94740 1.475800 -1.729979 -0.168530
18.17254 8.67592 3.85565 -0.479781 1.315837 0.949974
16.85924 9.93014 6.32241 0.985097 -0.281746 0.434574
8.55127 10.77015 2.47328 -0.007484 0.015710 -0.043774
9.35999 10.37726 4.98546 -0.000335 0.197138 -0.083525
5.79533 11.29617 1.92554 0.035225 -0.030456 0.043146
4.07223 12.09406 3.85640 0.162649 0.001045 -0.035190
18.47153 14.73085 3.44792 0.014617 0.082317 -0.090064
18.20366 12.71712 5.25041 -1.870640 3.978760 -0.014646
18.76128 17.43655 4.31994 -0.056875 -0.171682 0.056765
19.23662 18.11688 6.89639 -0.030185 -0.233991 -0.185073
11.72181 9.64603 6.06287 2.103106 0.193596 -1.390295
10.12345 9.22222 8.39927 -0.293850 0.230711 0.448502
13.83190 11.31344 6.01401 0.692865 1.258384 -3.631052
18.00024 10.01924 5.02566 -0.020206 -1.443671 -0.336022
17.22460 10.37186 7.95837 1.447012 -4.623838 -0.002402
19.71628 8.00445 3.88830 1.612528 -0.553070 -0.210786
6.25037 10.25704 5.47954 0.006833 0.012596 -0.031722
6.78749 11.82313 4.85651 -0.000788 -0.005427 0.000697
7.76812 11.09641 1.98369 0.002510 -0.006855 0.006338
7.87875 7.69239 4.69461 0.008320 -0.002112 0.011957
9.01277 7.79500 3.32949 0.015683 -0.002935 0.003485
7.26515 7.89042 3.03218 0.002301 -0.001922 -0.006457
3.31315 9.37184 2.52249 0.026757 -0.005017 0.024830
3.72134 8.96179 4.20673 -0.015704 -0.012400 0.037696
4.79089 8.45667 2.88232 0.000959 -0.005920 0.002682
5.21647 11.68388 1.25275 -0.048433 0.031722 -0.053479
3.13317 11.88060 3.93512 -0.136622 -0.038545 0.009525
11.56110 11.46649 4.14302 0.042713 -0.037456 -0.099056
10.66031 12.06249 6.33185 -0.040148 0.148441 0.024714
14.09700 8.55255 6.39407 -0.071545 0.126296 -0.089026
13.70806 9.45985 4.15147 0.037934 -0.062544 -0.349941
10.16944 7.61407 6.41726 -0.112351 -0.226586 0.100311
12.21043 7.78271 7.78174 -0.002304 0.006016 -0.023162
9.16345 9.51225 8.20369 0.196287 -0.082724 0.019832
10.53551 9.83267 9.10970 -0.076278 -0.162452 -0.187735
14.43481 11.85303 5.24323 -1.678131 -1.501632 1.792667
14.36846 11.47426 6.82801 0.528833 0.093377 1.509787
17.67669 15.25873 7.14941 0.031070 0.010697 -0.083233
19.29786 15.23111 6.45307 0.223534 -0.063573 0.032397
18.73267 15.67570 3.42512 0.059779 0.036597 -0.049897
15.34028 13.90041 5.52731 0.087139 0.035094 -0.055395
15.58478 13.62669 3.77425 0.102880 0.093871 0.158356
15.45376 15.28083 4.41175 0.115487 -0.238666 0.039076
16.48811 19.13376 5.80888 0.014560 -0.033689 0.003193
16.08243 17.94337 7.06816 0.003805 -0.002398 -0.000225
15.76573 17.57681 5.35968 0.009950 0.019166 0.018291
19.04606 18.31021 4.01686 0.045931 0.116322 -0.045389
18.88817 18.87269 7.38677 -0.060021 0.124854 0.092059
19.61339 11.37943 3.60939 0.288235 0.090053 -0.446290
20.05568 11.28181 5.99880 0.201145 0.045472 0.019712
17.15163 7.68311 4.23998 -0.159278 -0.204190 0.016001
17.96716 9.22699 2.51066 -0.044298 0.026135 -0.418026
16.00180 10.96195 6.00836 -1.196731 1.499316 -0.409526
16.15957 8.64577 6.28401 0.195973 -0.522023 0.061432
17.30066 11.30456 8.18737 0.469648 2.605782 0.745522
17.94979 9.74145 8.44640 -1.354449 1.500273 -0.552794
20.46531 8.42435 3.31911 -0.387955 -0.251529 0.260440
20.11617 7.58311 4.73390 -0.198173 0.123592 -0.303608
-----------------------------------------------------------------------------------
total drift: -0.014593 -0.029128 -0.046922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.7345291769 eV
energy without entropy= -381.7526442951 energy(sigma->0) = -381.74056755
d Force = 0.7378126E-01[-0.214E+01, 0.228E+01] d Energy = 0.2484753E-02 0.713E-01
d Force = 0.6180593E+02[ 0.581E+02, 0.655E+02] d Ewald = 0.6146363E+02 0.342E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002485 1 .order -0.073781 -2.284349 2.136786
(g-gl).g = 0.239E+01 g.g = 0.236E+01 gl.gl = 0.368E+01
g(Force) = 0.236E+01 g(Stress)= 0.000E+00 ortho =-0.294E-01
gamma = 0.64773
trial = 0.97743
opt step = 0.48139 (harmonic = 0.50503) maximal distance =0.08857484
next E = -382.286053 (d E = -0.55401)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4136662E+00 (-0.1184303E+02)
number of electron 183.9999885 magnetization
augmentation part 6.1264579 magnetization
free energy = -0.382148201483E+03 energy without entropy= -0.382159803156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1870941E+00 (-0.2559998E+00)
number of electron 183.9999884 magnetization
augmentation part 6.1616853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
0.8821
free energy = -0.382335295631E+03 energy without entropy= -0.382346893823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3736180E-01 (-0.9205290E-02)
number of electron 183.9999884 magnetization
augmentation part 6.1515221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
1.0973 1.5962
free energy = -0.382297933835E+03 energy without entropy= -0.382309529730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1033428E-01 (-0.9341141E-02)
number of electron 183.9999884 magnetization
augmentation part 6.1409446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
1.7510 1.0774 0.9400
free energy = -0.382287599556E+03 energy without entropy= -0.382299195370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1659290E-03 (-0.1697003E-02)
number of electron 183.9999884 magnetization
augmentation part 6.1434497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.2265 1.0404 1.0404 0.7607
free energy = -0.382287765485E+03 energy without entropy= -0.382299361303E+03
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----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.7061015E-04 (-0.3214670E-03)
number of electron 183.9999884 magnetization
augmentation part 6.1436767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
2.2524 0.9436 0.9436 1.1173 1.1173
free energy = -0.382287694875E+03 energy without entropy= -0.382299290693E+03
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----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1218471E-03 (-0.4351696E-04)
number of electron 183.9999884 magnetization
augmentation part 6.1441735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
2.4813 1.5706 1.0857 1.0857 1.1097 0.7089
free energy = -0.382287573028E+03 energy without entropy= -0.382299168845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.9026158E-04 (-0.1833500E-04)
number of electron 183.9999884 magnetization
augmentation part 6.1442978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
2.5426 1.4048 1.4048 1.0531 1.0531 1.0355 0.7979
free energy = -0.382287482766E+03 energy without entropy= -0.382299078582E+03
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----------------------------------------- Iteration 5( 9) ---------------------------------------