iterations/neb0_image09_iter44_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:24:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.227 0.525 0.346- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.280 0.394 0.298- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.150 0.453 0.248- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.647 0.466- 53 1.09 52 1.15 12 1.71 13 1.90
5 0.571 0.592 0.533- 55 1.19 12 1.95
6 0.583 0.777 0.466- 59 1.10 60 1.10 58 1.11 13 1.92
7 0.280 0.487 0.304- 18 1.65 17 1.65 2 1.87 1 1.87
8 0.181 0.533 0.265- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.370 0.536 0.378- 51 1.45 42 1.47 43 1.52 18 1.64 25 1.76 27 2.20
10 0.442 0.458 0.340- 45 1.49 44 1.69 25 1.73
11 0.385 0.417 0.508- 46 1.51 47 1.52 26 1.72 25 1.74
12 0.615 0.585 0.437- 22 1.66 4 1.71 21 1.78 5 1.95
13 0.634 0.731 0.419- 24 1.66 23 1.68 4 1.90 6 1.92
14 0.625 0.423 0.415- 64 1.49 63 1.52 22 1.64 28 1.75
15 0.559 0.323 0.345- 65 1.50 66 1.50 30 1.72 28 1.75
16 0.555 0.368 0.542- 67 1.49 68 1.50 29 1.69 28 1.79
17 0.294 0.519 0.206- 33 0.98 7 1.65
18 0.318 0.512 0.379- 9 1.64 7 1.65
19 0.206 0.560 0.172- 40 0.97 8 1.68
20 0.146 0.593 0.293- 41 0.97 8 1.66
21 0.585 0.590 0.336- 54 1.03 12 1.78
22 0.621 0.503 0.441- 14 1.64 12 1.66
23 0.627 0.717 0.310- 61 0.98 13 1.68
24 0.679 0.777 0.433- 62 0.98 13 1.66
25 0.399 0.466 0.416- 10 1.73 11 1.74 9 1.76
26 0.358 0.456 0.593- 48 1.02 49 1.02 11 1.72
27 0.427 0.567 0.295- 9 2.20
28 0.578 0.373 0.433- 14 1.75 15 1.75 16 1.79
29 0.591 0.387 0.625- 69 1.01 70 1.03 16 1.69
30 0.593 0.260 0.306- 71 1.01 72 1.02 15 1.72
31 0.216 0.496 0.405- 1 1.10
32 0.236 0.575 0.370- 1 1.11
33 0.269 0.541 0.175- 17 0.98
34 0.275 0.371 0.364- 2 1.10
35 0.312 0.375 0.272- 2 1.10
36 0.253 0.377 0.253- 2 1.10
37 0.123 0.460 0.198- 3 1.10
38 0.134 0.436 0.310- 3 1.10
39 0.172 0.413 0.224- 3 1.10
40 0.187 0.582 0.128- 19 0.97
41 0.117 0.581 0.320- 20 0.97
42 0.385 0.555 0.288- 9 1.47
43 0.373 0.595 0.442- 9 1.52
44 0.484 0.442 0.414- 10 1.69
45 0.457 0.422 0.258- 10 1.49
46 0.354 0.365 0.470- 11 1.51
47 0.427 0.385 0.544- 11 1.52
48 0.326 0.474 0.581- 26 1.02
49 0.374 0.488 0.636- 26 1.02
50 0.477 0.562 0.313-
51 0.398 0.591 0.350- 9 1.45
52 0.635 0.644 0.535- 4 1.15
53 0.687 0.636 0.460- 4 1.09
54 0.597 0.624 0.291- 21 1.03
55 0.567 0.599 0.611- 5 1.19
56 0.586 0.519 0.517-
57 0.537 0.614 0.483-
58 0.582 0.828 0.436- 6 1.11
59 0.585 0.784 0.539- 6 1.10
60 0.550 0.754 0.450- 6 1.10
61 0.633 0.755 0.270- 23 0.98
62 0.679 0.808 0.483- 24 0.98
63 0.635 0.419 0.316- 14 1.52
64 0.664 0.402 0.470- 14 1.49
65 0.517 0.291 0.377- 15 1.50
66 0.550 0.366 0.266- 15 1.50
67 0.519 0.419 0.557- 16 1.49
68 0.536 0.299 0.551- 16 1.50
69 0.595 0.436 0.642- 29 1.01
70 0.618 0.359 0.642- 29 1.03
71 0.618 0.272 0.262- 30 1.01
72 0.602 0.222 0.346- 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)
0.227242080 0.524732400 0.346012120
0.279855840 0.394260470 0.298238690
0.149638140 0.453302520 0.247680180
0.651643280 0.646898460 0.466429360
0.570964050 0.591631120 0.532757450
0.583051850 0.777080510 0.465560430
0.280415320 0.487461740 0.304084210
0.181017570 0.533089720 0.265438510
0.369625190 0.536305200 0.378008150
0.442425490 0.457933260 0.340484170
0.384736700 0.416913570 0.507643410
0.615035590 0.585226510 0.437267910
0.634002600 0.730943090 0.419231180
0.624793690 0.423147390 0.415121480
0.558832020 0.322871740 0.345003160
0.554671120 0.368078000 0.542260370
0.293835720 0.518930150 0.205754210
0.317517170 0.511603300 0.378626050
0.205658210 0.560409210 0.172033200
0.145575130 0.593420450 0.293449180
0.584749280 0.590089650 0.335595730
0.621101910 0.502768780 0.441085980
0.626781750 0.717294940 0.309973340
0.679499130 0.777286140 0.432725860
0.399100460 0.465943700 0.415954920
0.357582350 0.456453290 0.593442420
0.426639030 0.566806780 0.294749950
0.578033320 0.372816390 0.432963440
0.590602610 0.387008250 0.625435640
0.593190070 0.260274770 0.305809880
0.216267500 0.495979050 0.404751990
0.235983110 0.575318370 0.370155820
0.268784300 0.540849200 0.175492920
0.274598040 0.371022930 0.363779970
0.311526910 0.374999130 0.271621670
0.253120530 0.377405290 0.253481980
0.123088370 0.459729090 0.197730330
0.134047970 0.435977000 0.310083220
0.171858080 0.413168990 0.224358430
0.186727510 0.582414320 0.128295830
0.117241930 0.580630990 0.319690470
0.384593540 0.555172640 0.287874190
0.373039960 0.595135160 0.441891920
0.483931860 0.442441680 0.414027790
0.457326950 0.422440890 0.258267260
0.353738780 0.364636380 0.469633750
0.426814510 0.384895900 0.544202810
0.326254760 0.474279890 0.581233060
0.373843970 0.488292070 0.635825890
0.477117250 0.562464260 0.312966600
0.398079670 0.591252210 0.349693290
0.634778120 0.643783590 0.534972460
0.687195300 0.635551020 0.460220350
0.597421360 0.624458300 0.291077180
0.567210250 0.599497790 0.611155080
0.585602270 0.518699690 0.516840570
0.537044410 0.613665850 0.483330990
0.582007940 0.827914850 0.435906310
0.584729300 0.783729340 0.538500530
0.550468680 0.754091390 0.450371400
0.633333280 0.754583540 0.270076070
0.678556060 0.808265080 0.483044230
0.634827170 0.418558180 0.316286390
0.663821380 0.402404330 0.470042350
0.516741990 0.290930250 0.377166120
0.550094630 0.366477240 0.265608910
0.518772020 0.418566320 0.557279000
0.536112500 0.298791740 0.551293190
0.595092610 0.435647690 0.642294840
0.617864180 0.358544870 0.642295860
0.617706760 0.271568380 0.261808370
0.602495460 0.222086720 0.346358070
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.22724208 0.52473240 0.34601212
0.27985584 0.39426047 0.29823869
0.14963814 0.45330252 0.24768018
0.65164328 0.64689846 0.46642936
0.57096405 0.59163112 0.53275745
0.58305185 0.77708051 0.46556043
0.28041532 0.48746174 0.30408421
0.18101757 0.53308972 0.26543851
0.36962519 0.53630520 0.37800815
0.44242549 0.45793326 0.34048417
0.38473670 0.41691357 0.50764341
0.61503559 0.58522651 0.43726791
0.63400260 0.73094309 0.41923118
0.62479369 0.42314739 0.41512148
0.55883202 0.32287174 0.34500316
0.55467112 0.36807800 0.54226037
0.29383572 0.51893015 0.20575421
0.31751717 0.51160330 0.37862605
0.20565821 0.56040921 0.17203320
0.14557513 0.59342045 0.29344918
0.58474928 0.59008965 0.33559573
0.62110191 0.50276878 0.44108598
0.62678175 0.71729494 0.30997334
0.67949913 0.77728614 0.43272586
0.39910046 0.46594370 0.41595492
0.35758235 0.45645329 0.59344242
0.42663903 0.56680678 0.29474995
0.57803332 0.37281639 0.43296344
0.59060261 0.38700825 0.62543564
0.59319007 0.26027477 0.30580988
0.21626750 0.49597905 0.40475199
0.23598311 0.57531837 0.37015582
0.26878430 0.54084920 0.17549292
0.27459804 0.37102293 0.36377997
0.31152691 0.37499913 0.27162167
0.25312053 0.37740529 0.25348198
0.12308837 0.45972909 0.19773033
0.13404797 0.43597700 0.31008322
0.17185808 0.41316899 0.22435843
0.18672751 0.58241432 0.12829583
0.11724193 0.58063099 0.31969047
0.38459354 0.55517264 0.28787419
0.37303996 0.59513516 0.44189192
0.48393186 0.44244168 0.41402779
0.45732695 0.42244089 0.25826726
0.35373878 0.36463638 0.46963375
0.42681451 0.38489590 0.54420281
0.32625476 0.47427989 0.58123306
0.37384397 0.48829207 0.63582589
0.47711725 0.56246426 0.31296660
0.39807967 0.59125221 0.34969329
0.63477812 0.64378359 0.53497246
0.68719530 0.63555102 0.46022035
0.59742136 0.62445830 0.29107718
0.56721025 0.59949779 0.61115508
0.58560227 0.51869969 0.51684057
0.53704441 0.61366585 0.48333099
0.58200794 0.82791485 0.43590631
0.58472930 0.78372934 0.53850053
0.55046868 0.75409139 0.45037140
0.63333328 0.75458354 0.27007607
0.67855606 0.80826508 0.48304423
0.63482717 0.41855818 0.31628639
0.66382138 0.40240433 0.47004235
0.51674199 0.29093025 0.37716612
0.55009463 0.36647724 0.26560891
0.51877202 0.41856632 0.55727900
0.53611250 0.29879174 0.55129319
0.59509261 0.43564769 0.64229484
0.61786418 0.35854487 0.64229586
0.61770676 0.27156838 0.26180837
0.60249546 0.22208672 0.34635807
position of ions in cartesian coordinates (Angst):
6.81726240 10.49464800 5.19018180
8.39567520 7.88520940 4.47358035
4.48914420 9.06605040 3.71520270
19.54929840 12.93796920 6.99644040
17.12892150 11.83262240 7.99136175
17.49155550 15.54161020 6.98340645
8.41245960 9.74923480 4.56126315
5.43052710 10.66179440 3.98157765
11.08875570 10.72610400 5.67012225
13.27276470 9.15866520 5.10726255
11.54210100 8.33827140 7.61465115
18.45106770 11.70453020 6.55901865
19.02007800 14.61886180 6.28846770
18.74381070 8.46294780 6.22682220
16.76496060 6.45743480 5.17504740
16.64013360 7.36156000 8.13390555
8.81507160 10.37860300 3.08631315
9.52551510 10.23206600 5.67939075
6.16974630 11.20818420 2.58049800
4.36725390 11.86840900 4.40173770
17.54247840 11.80179300 5.03393595
18.63305730 10.05537560 6.61628970
18.80345250 14.34589880 4.64960010
20.38497390 15.54572280 6.49088790
11.97301380 9.31887400 6.23932380
10.72747050 9.12906580 8.90163630
12.79917090 11.33613560 4.42124925
17.34099960 7.45632780 6.49445160
17.71807830 7.74016500 9.38153460
17.79570210 5.20549540 4.58714820
6.48802500 9.91958100 6.07127985
7.07949330 11.50636740 5.55233730
8.06352900 10.81698400 2.63239380
8.23794120 7.42045860 5.45669955
9.34580730 7.49998260 4.07432505
7.59361590 7.54810580 3.80222970
3.69265110 9.19458180 2.96595495
4.02143910 8.71954000 4.65124830
5.15574240 8.26337980 3.36537645
5.60182530 11.64828640 1.92443745
3.51725790 11.61261980 4.79535705
11.53780620 11.10345280 4.31811285
11.19119880 11.90270320 6.62837880
14.51795580 8.84883360 6.21041685
13.71980850 8.44881780 3.87400890
10.61216340 7.29272760 7.04450625
12.80443530 7.69791800 8.16304215
9.78764280 9.48559780 8.71849590
11.21531910 9.76584140 9.53738835
14.31351750 11.24928520 4.69449900
11.94239010 11.82504420 5.24539935
19.04334360 12.87567180 8.02458690
20.61585900 12.71102040 6.90330525
17.92264080 12.48916600 4.36615770
17.01630750 11.98995580 9.16732620
17.56806810 10.37399380 7.75260855
16.11133230 12.27331700 7.24996485
17.46023820 16.55829700 6.53859465
17.54187900 15.67458680 8.07750795
16.51406040 15.08182780 6.75557100
18.99999840 15.09167080 4.05114105
20.35668180 16.16530160 7.24566345
19.04481510 8.37116360 4.74429585
19.91464140 8.04808660 7.05063525
15.50225970 5.81860500 5.65749180
16.50283890 7.32954480 3.98413365
15.56316060 8.37132640 8.35918500
16.08337500 5.97583480 8.26939785
17.85277830 8.71295380 9.63442260
18.53592540 7.17089740 9.63443790
18.53120280 5.43136760 3.92712555
18.07486380 4.44173440 5.19537105
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1430698E+04 (-0.4410971E+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 = 15281.91004311
-Hartree energ DENC = -20828.12476866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.09371296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00414603
eigenvalues EBANDS = -1092.02634356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1430.69845001 eV
energy without entropy = 1430.70259604 energy(sigma->0) = 1430.69983202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1197238E+04 (-0.1121658E+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 = 15281.91004311
-Hartree energ DENC = -20828.12476866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.09371296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05623582
eigenvalues EBANDS = -2289.32467986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.46049556 eV
energy without entropy = 233.40425974 energy(sigma->0) = 233.44175029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5733885E+03 (-0.5682471E+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 = 15281.91004311
-Hartree energ DENC = -20828.12476866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.09371296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2862.66857506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.92803964 eV
energy without entropy = -339.93963545 energy(sigma->0) = -339.93190491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7547311E+02 (-0.7490445E+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 = 15281.91004311
-Hartree energ DENC = -20828.12476866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.09371296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2938.14168682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40115141 eV
energy without entropy = -415.41274722 energy(sigma->0) = -415.40501668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1902179E+01 (-0.1895565E+01)
number of electron 183.9999981 magnetization
augmentation part 8.0404174 magnetization
Broyden mixing:
rms(total) = 0.41409E+01 rms(broyden)= 0.41385E+01
rms(prec ) = 0.42980E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -20828.12476866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.09371296
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2940.04386585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30333044 eV
energy without entropy = -417.31492625 energy(sigma->0) = -417.30719571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4302811E+02 (-0.1435404E+02)
number of electron 183.9999986 magnetization
augmentation part 6.1232844 magnetization
Broyden mixing:
rms(total) = 0.20263E+01 rms(broyden)= 0.20254E+01
rms(prec ) = 0.20631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21242.29035622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.17386918
PAW double counting = 9957.40591871 -9811.58050345
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2502.14749085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.27521811 eV
energy without entropy = -374.28681392 energy(sigma->0) = -374.27908338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3127883E+01 (-0.1178780E+01)
number of electron 183.9999987 magnetization
augmentation part 5.8965938 magnetization
Broyden mixing:
rms(total) = 0.10076E+01 rms(broyden)= 0.10074E+01
rms(prec ) = 0.10329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.2645 1.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21368.19943073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.19330368
PAW double counting = 14470.64848424 -14325.30291152
entropy T*S EENTRO = 0.01161138
eigenvalues EBANDS = -2379.65014101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.14733524 eV
energy without entropy = -371.15894663 energy(sigma->0) = -371.15120570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1387542E+01 (-0.1723364E+00)
number of electron 183.9999988 magnetization
augmentation part 5.9498768 magnetization
Broyden mixing:
rms(total) = 0.42810E+00 rms(broyden)= 0.42807E+00
rms(prec ) = 0.44649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.2886 1.0615 1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21443.96777742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09117132
PAW double counting = 16650.82273648 -16505.66338319
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2306.20588510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.75979316 eV
energy without entropy = -369.77138920 energy(sigma->0) = -369.76365851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5357771E+00 (-0.6831908E-01)
number of electron 183.9999988 magnetization
augmentation part 5.9431272 magnetization
Broyden mixing:
rms(total) = 0.97806E-01 rms(broyden)= 0.97745E-01
rms(prec ) = 0.11798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
2.2745 1.0595 1.0595 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21524.76112849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.89572393
PAW double counting = 18307.05847192 -18162.11524240
entropy T*S EENTRO = 0.01159663
eigenvalues EBANDS = -2228.46518634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.22401605 eV
energy without entropy = -369.23561267 energy(sigma->0) = -369.22788159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5826925E-01 (-0.1097820E-01)
number of electron 183.9999988 magnetization
augmentation part 5.9266061 magnetization
Broyden mixing:
rms(total) = 0.69295E-01 rms(broyden)= 0.69277E-01
rms(prec ) = 0.86496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
2.2393 1.4509 0.9044 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21546.85093025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.43196631
PAW double counting = 18327.98131099 -18183.01332871
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -2206.87811078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.16574680 eV
energy without entropy = -369.17734373 energy(sigma->0) = -369.16961244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3341081E-01 (-0.2624361E-02)
number of electron 183.9999988 magnetization
augmentation part 5.9231922 magnetization
Broyden mixing:
rms(total) = 0.40336E-01 rms(broyden)= 0.40329E-01
rms(prec ) = 0.57360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
2.2655 2.2655 0.9534 0.9534 1.0527 1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21565.65568912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.74529198
PAW double counting = 18319.60448122 -18174.57180922
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -2188.41795603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.13233599 eV
energy without entropy = -369.14393246 energy(sigma->0) = -369.13620148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2233371E-01 (-0.1450810E-02)
number of electron 183.9999988 magnetization
augmentation part 5.9226454 magnetization
Broyden mixing:
rms(total) = 0.21667E-01 rms(broyden)= 0.21663E-01
rms(prec ) = 0.36231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.6696 2.5629 0.9883 1.0994 1.0994 0.9996 0.9996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21587.10587710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.07970321
PAW double counting = 18294.32530622 -18149.24381389
entropy T*S EENTRO = 0.01159676
eigenvalues EBANDS = -2167.32866620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.11000228 eV
energy without entropy = -369.12159904 energy(sigma->0) = -369.11386787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3128178E-02 (-0.1620652E-02)
number of electron 183.9999988 magnetization
augmentation part 5.9193547 magnetization
Broyden mixing:
rms(total) = 0.14831E-01 rms(broyden)= 0.14825E-01
rms(prec ) = 0.23891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
3.1339 2.5153 1.2874 1.2874 1.0130 1.0130 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21606.78731032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34293199
PAW double counting = 18272.80237628 -18127.69337110
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -2147.93484620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.10687410 eV
energy without entropy = -369.11847064 energy(sigma->0) = -369.11073961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1015851E-01 (-0.7708457E-03)
number of electron 183.9999988 magnetization
augmentation part 5.9199301 magnetization
Broyden mixing:
rms(total) = 0.10222E-01 rms(broyden)= 0.10215E-01
rms(prec ) = 0.15729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
3.8536 2.5093 1.6700 1.2452 1.2452 0.9397 0.9397 0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21619.58876000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.43388231
PAW double counting = 18247.64310335 -18102.51786875
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -2135.25073453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.11703261 eV
energy without entropy = -369.12862891 energy(sigma->0) = -369.12089804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1058700E-01 (-0.3365523E-03)
number of electron 183.9999988 magnetization
augmentation part 5.9190766 magnetization
Broyden mixing:
rms(total) = 0.61650E-02 rms(broyden)= 0.61624E-02
rms(prec ) = 0.93133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
5.1822 2.6061 2.3442 1.1315 1.1315 0.9816 0.9955 0.9955 0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21629.75230885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51014431
PAW double counting = 18238.37145623 -18093.24179324
entropy T*S EENTRO = 0.01159623
eigenvalues EBANDS = -2125.17846298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.12761960 eV
energy without entropy = -369.13921583 energy(sigma->0) = -369.13148501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9120832E-02 (-0.1679974E-03)
number of electron 183.9999988 magnetization
augmentation part 5.9184471 magnetization
Broyden mixing:
rms(total) = 0.41375E-02 rms(broyden)= 0.41360E-02
rms(prec ) = 0.57951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7513
5.6735 2.6209 2.4097 1.3300 1.1738 1.1738 0.9927 0.9927 0.9263 0.9857
0.9857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21635.79644592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.54015050
PAW double counting = 18239.32144582 -18094.19057482
entropy T*S EENTRO = 0.01159613
eigenvalues EBANDS = -2119.17466084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.13674043 eV
energy without entropy = -369.14833657 energy(sigma->0) = -369.14060581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8796182E-02 (-0.7436601E-04)
number of electron 183.9999988 magnetization
augmentation part 5.9190173 magnetization
Broyden mixing:
rms(total) = 0.31522E-02 rms(broyden)= 0.31507E-02
rms(prec ) = 0.42097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7923
6.1719 3.1347 2.4192 1.7746 1.1328 1.1328 0.9887 0.9887 0.9058 0.9058
0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21637.57294738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.53443746
PAW double counting = 18244.67081926 -18099.53868131
entropy T*S EENTRO = 0.01159612
eigenvalues EBANDS = -2117.40250947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.14553662 eV
energy without entropy = -369.15713273 energy(sigma->0) = -369.14940199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7636304E-02 (-0.4572219E-04)
number of electron 183.9999988 magnetization
augmentation part 5.9185139 magnetization
Broyden mixing:
rms(total) = 0.17702E-02 rms(broyden)= 0.17697E-02
rms(prec ) = 0.23989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8325
6.8761 3.3287 2.3990 2.1281 1.2115 1.2115 1.0055 1.0055 0.8940 0.9345
0.9345 0.9470 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21639.01246041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.52921617
PAW double counting = 18251.19799775 -18106.06689745
entropy T*S EENTRO = 0.01159610
eigenvalues EBANDS = -2115.96437379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.15317292 eV
energy without entropy = -369.16476902 energy(sigma->0) = -369.15703829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2730468E-02 (-0.1012592E-04)
number of electron 183.9999988 magnetization
augmentation part 5.9184738 magnetization
Broyden mixing:
rms(total) = 0.11308E-02 rms(broyden)= 0.11306E-02
rms(prec ) = 0.16198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8894
7.3562 3.8973 2.4167 2.4167 1.2612 1.2612 1.0506 1.0506 0.9575 0.9575
0.9776 0.9776 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21639.47255136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.52564304
PAW double counting = 18251.64150105 -18106.50918655
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -2115.50465436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.15590339 eV
energy without entropy = -369.16749948 energy(sigma->0) = -369.15976875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2848106E-02 (-0.1589964E-04)
number of electron 183.9999988 magnetization
augmentation part 5.9184394 magnetization
Broyden mixing:
rms(total) = 0.78037E-03 rms(broyden)= 0.78013E-03
rms(prec ) = 0.10177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8980
7.6800 4.1733 2.4520 2.4520 1.5700 1.2217 1.2217 1.0044 1.0044 0.9558
0.9558 0.9846 0.9846 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21639.76433275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.52028368
PAW double counting = 18251.81859253 -18106.68592386
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2115.21071589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.15875149 eV
energy without entropy = -369.17034758 energy(sigma->0) = -369.16261686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8559534E-03 (-0.2660559E-05)
number of electron 183.9999988 magnetization
augmentation part 5.9183695 magnetization
Broyden mixing:
rms(total) = 0.54041E-03 rms(broyden)= 0.54033E-03
rms(prec ) = 0.70720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9721
8.0873 4.8142 2.6721 2.6721 1.9510 1.2020 1.2020 0.9656 0.9656 1.1676
1.1452 0.9358 0.9507 0.9507 0.9362 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21639.90094852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.52064692
PAW double counting = 18251.53384667 -18106.40135347
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2115.07514383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.15960745 eV
energy without entropy = -369.17120353 energy(sigma->0) = -369.16347281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7433670E-03 (-0.3963152E-05)
number of electron 183.9999988 magnetization
augmentation part 5.9184066 magnetization
Broyden mixing:
rms(total) = 0.40478E-03 rms(broyden)= 0.40450E-03
rms(prec ) = 0.48253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9552
8.1399 5.2344 2.8820 2.5146 2.0461 1.1572 1.1572 1.2552 1.2552 1.0412
1.0412 0.9279 0.9279 0.9590 0.9590 0.8704 0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21639.95837278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51908367
PAW double counting = 18250.40937671 -18105.27682982
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2115.01695337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.16035081 eV
energy without entropy = -369.17194690 energy(sigma->0) = -369.16421618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1451027E-03 (-0.2701550E-06)
number of electron 183.9999988 magnetization
augmentation part 5.9183967 magnetization
Broyden mixing:
rms(total) = 0.25605E-03 rms(broyden)= 0.25601E-03
rms(prec ) = 0.32531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9692
8.3220 5.4486 3.0443 2.5556 1.9802 1.6209 1.3158 1.3158 1.1251 1.1251
0.9900 0.9900 0.9296 0.9296 0.9506 0.9506 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21639.98563680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51946149
PAW double counting = 18250.51098061 -18105.37851283
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2114.99013317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.16049592 eV
energy without entropy = -369.17209200 energy(sigma->0) = -369.16436128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1640702E-03 (-0.7299992E-06)
number of electron 183.9999988 magnetization
augmentation part 5.9184099 magnetization
Broyden mixing:
rms(total) = 0.25264E-03 rms(broyden)= 0.25241E-03
rms(prec ) = 0.28588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9768
8.4858 5.7230 3.2898 2.4576 2.1562 2.0712 1.1900 1.1900 1.1966 1.1966
0.9861 0.9861 0.9415 0.9415 1.0060 1.0060 0.9615 0.8873 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21640.00481504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51917894
PAW double counting = 18250.23265902 -18105.10016304
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2114.97086466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.16065999 eV
energy without entropy = -369.17225607 energy(sigma->0) = -369.16452535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6516851E-04 (-0.2029771E-06)
number of electron 183.9999988 magnetization
augmentation part 5.9184010 magnetization
Broyden mixing:
rms(total) = 0.14810E-03 rms(broyden)= 0.14806E-03
rms(prec ) = 0.17262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9948
8.5335 6.0239 3.6479 2.5986 2.2672 2.2672 1.2516 1.2516 1.1517 1.1517
1.1629 1.1629 0.9675 0.9675 0.9350 0.9350 0.9313 0.9313 0.8791 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21640.02128823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51931011
PAW double counting = 18250.29866259 -18105.16617788
entropy T*S EENTRO = 0.01159608
eigenvalues EBANDS = -2114.95457655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.16072516 eV
energy without entropy = -369.17232124 energy(sigma->0) = -369.16459052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4282851E-04 (-0.2350256E-06)
number of electron 183.9999988 magnetization
augmentation part 5.9183889 magnetization
Broyden mixing:
rms(total) = 0.11063E-03 rms(broyden)= 0.11049E-03
rms(prec ) = 0.12482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9859
8.5880 6.2652 3.8620 2.6370 2.5235 1.9180 1.1512 1.1512 1.5323 1.2328
1.2328 1.1846 0.9942 0.9942 0.9304 0.9304 0.9659 0.9659 0.8901 0.8769
0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21640.03157077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51933519
PAW double counting = 18250.33168389 -18105.19918511
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -2114.94437598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.16076798 eV
energy without entropy = -369.17236407 energy(sigma->0) = -369.16463335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1574864E-04 (-0.7042660E-07)
number of electron 183.9999988 magnetization
augmentation part 5.9183879 magnetization
Broyden mixing:
rms(total) = 0.52709E-04 rms(broyden)= 0.52691E-04
rms(prec ) = 0.66170E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0112
8.5953 6.6849 4.1985 2.6457 2.6457 1.8903 1.8903 1.2275 1.2275 1.2491
1.2491 1.1938 0.9766 0.9766 0.9369 0.9369 1.0020 1.0020 0.9734 0.9734
0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21640.03637146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51931802
PAW double counting = 18250.37499034 -18105.24249605
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -2114.93956938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.16078373 eV
energy without entropy = -369.17237982 energy(sigma->0) = -369.16464910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1469885E-04 (-0.8606562E-07)
number of electron 183.9999988 magnetization
augmentation part 5.9183905 magnetization
Broyden mixing:
rms(total) = 0.96430E-04 rms(broyden)= 0.96361E-04
rms(prec ) = 0.10227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9976
8.6741 6.9443 4.5253 2.7815 2.4659 2.0362 1.7994 1.0887 1.0887 1.2847
1.2847 1.2106 1.2106 0.9888 0.9888 0.9362 0.9362 1.0203 1.0203 0.9328
0.9328 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21640.04060331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51928783
PAW double counting = 18250.39129124 -18105.25878154
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -2114.93533744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.16079843 eV
energy without entropy = -369.17239452 energy(sigma->0) = -369.16466379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4314199E-05 (-0.2774753E-07)
number of electron 183.9999988 magnetization
augmentation part 5.9183905 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15281.91004311
-Hartree energ DENC = -21640.04336261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51929706
PAW double counting = 18250.36437296 -18105.23185242
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -2114.93260252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.16080275 eV
energy without entropy = -369.17239883 energy(sigma->0) = -369.16466811
--------------------------------------------------------------------------------------------------------
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 -57.4847 2 -57.4674 3 -57.9509 4 -57.9170 5 -57.4828
6 -58.0184 7 -92.9781 8 -93.4317 9 -93.2607 10 -94.1298
11 -93.0262 12 -93.4804 13 -93.8236 14 -93.3649 15 -92.9043
16 -92.8748 17 -79.3298 18 -79.5765 19 -80.3982 20 -80.1915
21 -78.9942 22 -80.2778 23 -80.3908 24 -80.2977 25 -72.3677
26 -72.5164 27 -72.7476 28 -72.1059 29 -72.4900 30 -72.3922
31 -41.6761 32 -41.5412 33 -43.3685 34 -41.2628 35 -41.2576
36 -41.3386 37 -41.7507 38 -41.7894 39 -41.7241 40 -44.6890
41 -44.6244 42 -41.8640 43 -40.2505 44 -39.2314 45 -41.1178
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51 -43.3246 52 -41.9786 53 -42.0288 54 -42.6173 55 -40.5976
56 -40.3923 57 -39.6959 58 -41.6813 59 -41.6694 60 -41.5259
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66 -39.7923 67 -39.6265 68 -39.9097 69 -43.1738 70 -43.0735
71 -43.1374 72 -43.1370
E-fermi : -3.6771 XC(G=0): -1.0329 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9642 2.00000
3 -24.4835 2.00000
4 -24.4574 2.00000
5 -24.4032 2.00000
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19 -16.3027 2.00000
20 -14.8871 2.00000
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24 -13.3528 2.00000
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111 0.4459 -0.00000
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123 0.8665 -0.00000
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126 0.9618 -0.00000
127 0.9965 -0.00000
128 1.0106 -0.00000
129 1.0594 -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
10.175 13.530 0.001 0.003 -0.001 -0.003 -0.010 0.003
13.530 17.990 0.001 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.001 -4.311 0.001 -0.003 8.434 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.001
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.001 8.422
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0.003 0.004 0.005 -0.001 8.422 -0.010 0.003 -18.614
total augmentation occupancy for first ion, spin component: 1
7.352 -3.130 0.084 0.186 -0.021 0.012 0.029 -0.003
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0.084 -0.063 1.592 -0.003 -0.008 0.138 -0.003 0.005
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0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.003 0.002 0.005 -0.001 0.126 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 4242.01651 4742.80823 6297.07284 551.35534 -572.15616 1037.86876
Hartree 6229.39706 6901.84743 8508.80162 513.92949 -507.26643 1051.65358
E(xc) -718.78501 -719.97976 -719.49169 -0.21009 -0.53141 -0.47531
Local -12450.21326-13643.86457-16779.93187 -1065.42220 1057.60376 -2096.70036
n-local -53.62479 -52.35077 -50.24420 0.53491 5.19363 0.04022
augment 9.50834 10.33852 8.61426 -0.34339 1.04000 -0.23885
Kinetic 2722.69737 2731.22431 2700.34820 14.33093 17.28438 5.19292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2410309 -17.2138562 -22.0680980 14.1749705 1.1677679 -2.6590417
in kB -1.1110265 -3.0644056 -3.9285563 2.5234240 0.2078857 -0.4733618
external PRESSURE = -2.7013294 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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-----------------------------------------------------------------------------------------------
0.399E+02 -.355E+02 -.222E+02 -.234E-12 -.128E-12 0.426E-13 -.399E+02 0.355E+02 0.222E+02 -.106E-04 -.104E-02 -.119E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.81726 10.49465 5.19018 -0.136040 -0.012927 0.013313
8.39568 7.88521 4.47358 -0.012761 -0.015105 0.021266
4.48914 9.06605 3.71520 -0.024167 -0.010453 -0.037245
19.54930 12.93797 6.99644 1.262144 1.815232 1.041635
17.12892 11.83262 7.99136 -1.632952 -1.904672 -1.820427
17.49156 15.54161 6.98341 0.323253 -0.115529 -0.038816
8.41246 9.74923 4.56126 0.086283 0.120341 0.085900
5.43053 10.66179 3.98158 -0.061101 0.009518 0.000771
11.08876 10.72610 5.67012 -3.092341 -3.124066 2.745042
13.27276 9.15867 5.10726 2.457093 2.957255 2.453926
11.54210 8.33827 7.61465 0.020436 -0.882139 -0.065039
18.45107 11.70453 6.55902 -5.804303 -1.846089 -1.651027
19.02008 14.61886 6.28847 -0.101398 -0.087764 -0.021920
18.74381 8.46295 6.22682 0.319656 -0.445479 -0.677677
16.76496 6.45743 5.17505 -0.261780 0.226763 -0.276318
16.64013 7.36156 8.13391 -0.642033 -0.023656 -0.787180
8.81507 10.37860 3.08631 -0.109134 -0.024244 -0.029401
9.52552 10.23207 5.67939 -0.606892 -0.119473 0.248829
6.16975 11.20818 2.58050 -0.113686 0.029918 -0.110594
4.36725 11.86841 4.40174 -0.252027 0.093876 0.052517
17.54248 11.80179 5.03394 2.155156 1.311800 0.372116
18.63306 10.05538 6.61629 1.206783 -0.283857 -0.243530
18.80345 14.34590 4.64960 0.316507 0.363493 -0.037525
20.38497 15.54572 6.49089 -0.054759 0.609701 0.201254
11.97301 9.31887 6.23932 0.004193 0.249429 -0.944110
10.72747 9.12907 8.90164 -0.103863 0.364481 0.067021
12.79917 11.33614 4.42125 3.241373 -2.217172 2.591004
17.34100 7.45633 6.49445 0.242440 0.368362 0.627465
17.71808 7.74017 9.38153 1.056059 -0.376997 0.617551
17.79570 5.20550 4.58715 -0.107784 0.019488 0.122787
6.48803 9.91958 6.07128 -0.052053 0.002398 0.014281
7.07949 11.50637 5.55234 -0.024002 -0.069882 -0.046181
8.06353 10.81698 2.63239 0.049668 -0.013270 0.000524
8.23794 7.42046 5.45670 -0.020014 0.007328 0.051708
9.34581 7.49998 4.07433 0.007038 0.034983 -0.028490
7.59362 7.54811 3.80223 -0.031488 -0.072662 -0.055178
3.69265 9.19458 2.96595 -0.000727 -0.030551 -0.004100
4.02144 8.71954 4.65125 0.006915 0.011308 -0.018991
5.15574 8.26338 3.36538 -0.009233 0.002699 -0.011241
5.60183 11.64829 1.92444 0.083434 -0.048694 0.076785
3.51726 11.61262 4.79536 0.087772 0.028664 -0.043873
11.53781 11.10345 4.31811 -2.287874 -0.175240 -3.407616
11.19120 11.90270 6.62838 -0.152416 -0.310428 0.260996
14.51796 8.84883 6.21042 -1.307174 0.318084 -1.660296
13.71981 8.44882 3.87401 -0.754960 0.028476 -0.273913
10.61216 7.29273 7.04451 0.111538 0.105475 0.366742
12.80444 7.69792 8.16304 -0.325878 0.248499 -0.211231
9.78764 9.48560 8.71850 0.068734 -0.063453 0.041188
11.21532 9.76584 9.53739 -0.011347 -0.198237 -0.167999
14.31352 11.24929 4.69450 -1.511238 0.234332 -0.599373
11.94239 11.82504 5.24540 4.711990 2.566880 -1.422905
19.04334 12.87567 8.02459 1.615574 0.520829 -0.483569
20.61586 12.71102 6.90331 0.225485 0.518591 0.213252
17.92264 12.48917 4.36616 -0.782316 -1.217757 1.634495
17.01631 11.98996 9.16733 0.486650 0.011173 -2.600715
17.56807 10.37399 7.75261 -2.584855 3.164419 1.332468
16.11133 12.27332 7.24996 2.371032 -1.844821 2.590714
17.46024 16.55830 6.53859 0.147667 -0.220251 0.029932
17.54188 15.67459 8.07751 0.039462 -0.059301 -0.049436
16.51406 15.08183 6.75557 0.280354 -0.172667 -0.028057
19.00000 15.09167 4.05114 -0.086347 -0.173622 0.151661
20.35668 16.16530 7.24566 0.086119 -0.114101 -0.301753
19.04482 8.37116 4.74430 -0.022456 -0.078937 0.337284
19.91464 8.04809 7.05064 -0.020326 -0.250795 -0.052007
15.50226 5.81861 5.65749 0.080602 0.012836 0.037971
16.50284 7.32954 3.98413 0.035899 -0.094511 0.107031
15.56316 8.37133 8.35919 -0.015263 -0.072100 -0.230295
16.08338 5.97583 8.26940 0.152274 0.075464 0.027347
17.85278 8.71295 9.63442 -0.024696 0.127577 0.121396
18.53593 7.17090 9.63444 -0.357112 0.282674 -0.148730
18.53120 5.43137 3.92713 0.117025 0.028212 -0.097493
18.07486 4.44173 5.19537 0.042188 -0.099655 0.026079
-----------------------------------------------------------------------------------
total drift: 0.007027 0.022392 -0.011429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -369.1608027466 eV
energy without entropy= -369.1723988326 energy(sigma->0) = -369.16466811
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.502 0.013 2.187
2 0.672 1.507 0.017 2.196
3 0.672 1.504 0.017 2.193
4 0.682 1.519 0.014 2.216
5 0.659 1.285 0.008 1.952
6 0.669 1.483 0.017 2.169
7 0.670 0.969 0.338 1.977
8 0.674 0.966 0.323 1.963
9 0.679 1.010 0.335 2.024
10 0.688 0.823 0.156 1.667
11 0.678 0.977 0.234 1.889
12 0.671 0.931 0.325 1.928
13 0.668 0.933 0.307 1.907
14 0.671 0.954 0.270 1.895
15 0.678 0.978 0.237 1.893
16 0.680 0.983 0.238 1.901
17 1.244 2.948 0.010 4.203
18 1.242 2.971 0.006 4.219
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.010 4.201
21 1.253 2.865 0.008 4.127
22 1.241 2.979 0.005 4.225
23 1.244 2.943 0.010 4.198
24 1.247 2.939 0.011 4.197
25 0.981 2.189 0.007 3.177
26 0.965 2.229 0.014 3.207
27 1.123 1.773 0.011 2.906
28 0.974 2.180 0.006 3.160
29 0.963 2.246 0.014 3.222
30 0.965 2.236 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.161
42 0.147 0.003 0.000 0.151
43 0.147 0.001 0.000 0.148
44 0.131 0.000 0.000 0.132
45 0.145 0.001 0.000 0.146
46 0.150 0.001 0.000 0.151
47 0.148 0.001 0.000 0.148
48 0.160 0.004 0.000 0.164
49 0.159 0.004 0.000 0.163
50 0.112 0.000 0.000 0.113
51 0.136 0.003 0.000 0.140
52 0.147 0.002 0.000 0.150
53 0.159 0.002 0.000 0.161
54 0.138 0.004 0.000 0.142
55 0.142 0.002 0.000 0.143
56 0.110 0.001 0.000 0.111
57 0.126 0.001 0.000 0.127
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.162
61 0.152 0.006 0.000 0.158
62 0.153 0.006 0.000 0.159
63 0.149 0.001 0.000 0.150
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.158 0.004 0.000 0.162
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.04 54.82 2.99 90.85
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 699.898
User time (sec): 633.549
System time (sec): 66.349
Elapsed time (sec): 702.911
Maximum memory used (kb): 1292516.
Average memory used (kb): N/A
Minor page faults: 343631
Major page faults: 0
Voluntary context switches: 11817