./iterations/neb0_image06_iter7_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:05:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.368 0.571 0.412- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.363 0.459 0.557- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.460 0.500 0.393- 37 1.08 39 1.09 38 1.09 8 1.87
4 0.623 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.591 0.528 0.503- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.636 0.728 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.344 0.544 0.523- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.430 0.581 0.408- 20 1.67 19 1.69 3 1.87 1 1.87
9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.197 0.460 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.220 0.401 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.581 0.559 0.388- 22 1.63 21 1.67 5 1.86 4 1.87
13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.642 0.331 0.317- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.357 0.601 0.599- 33 0.98 7 1.66
18 0.289 0.542 0.516- 9 1.63 7 1.66
19 0.442 0.617 0.507- 40 0.97 8 1.69
20 0.442 0.633 0.325- 41 0.98 8 1.67
21 0.531 0.597 0.383- 54 0.98 12 1.67
22 0.581 0.495 0.321- 12 1.63 14 1.65
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.318- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.75 10 1.75 11 1.76
26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72
27 0.146 0.499 0.719- 51 1.02 50 1.02 10 1.73
28 0.587 0.357 0.291- 14 1.73 16 1.76 15 1.76
29 0.683 0.377 0.265- 69 1.02 70 1.02 16 1.72
30 0.519 0.257 0.228- 71 1.02 72 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.619 0.395- 1 1.10
33 0.387 0.619 0.589- 17 0.98
34 0.355 0.420 0.508- 2 1.10
35 0.348 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.496 0.510 0.390- 3 1.08
38 0.451 0.477 0.330- 3 1.09
39 0.454 0.465 0.448- 3 1.09
40 0.473 0.631 0.513- 19 0.97
41 0.474 0.635 0.313- 20 0.98
42 0.237 0.591 0.637- 9 1.50
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.387 0.713- 10 1.49
45 0.228 0.490 0.765- 10 1.49
46 0.263 0.364 0.522- 11 1.49
47 0.182 0.356 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.384- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.118 0.486 0.685- 27 1.02
52 0.657 0.604 0.370- 4 1.10
53 0.622 0.623 0.277- 4 1.10
54 0.533 0.646 0.378- 21 0.98
55 0.623 0.501 0.506- 5 1.10
56 0.565 0.492 0.524- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.796 0.343- 24 0.97
63 0.527 0.433 0.220- 14 1.49
64 0.604 0.451 0.171- 14 1.49
65 0.563 0.250 0.376- 15 1.49
66 0.507 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.260 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.686 0.380 0.198- 29 1.02
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.222 0.194- 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)
0.367599360 0.570696740 0.412082920
0.363217870 0.458821830 0.557468200
0.460040310 0.500178630 0.393089640
0.623306900 0.622021650 0.350875380
0.591173410 0.527538300 0.503227500
0.635735320 0.727540690 0.504594510
0.344376270 0.544035450 0.522784010
0.429549630 0.580937350 0.407615840
0.238931000 0.546733720 0.556983500
0.196764440 0.460397250 0.698656970
0.219772450 0.401014900 0.516138410
0.580808790 0.559442910 0.388366620
0.617643570 0.710490390 0.387424130
0.574455880 0.434573070 0.248197870
0.543396610 0.300317080 0.314928100
0.641616270 0.331162220 0.316551400
0.357424180 0.600782370 0.598751870
0.289212430 0.542182280 0.515834360
0.442034230 0.616664140 0.506686850
0.441838650 0.633478170 0.324512230
0.531197710 0.596675320 0.382924940
0.580901400 0.495171750 0.321234890
0.562687240 0.725307120 0.375877480
0.645429160 0.759806480 0.317604420
0.219210350 0.468648720 0.591239480
0.213690390 0.422297690 0.405768190
0.146309300 0.499422520 0.718793990
0.586976250 0.356552520 0.291228280
0.682625440 0.377357250 0.265444780
0.519435760 0.257091500 0.227854770
0.357592190 0.534933780 0.359791590
0.351950750 0.619023780 0.395072030
0.387306440 0.619166540 0.589136310
0.354520450 0.420233870 0.508136720
0.347506770 0.445006820 0.621181490
0.399567210 0.457598850 0.567408670
0.495527200 0.510157390 0.389942870
0.450674130 0.476705140 0.329896700
0.454021940 0.465304170 0.447736210
0.472894350 0.630789220 0.512841860
0.473812940 0.634902590 0.312668080
0.237177210 0.590984530 0.637286940
0.210039650 0.574921210 0.485394060
0.190053790 0.387317630 0.712931530
0.228292330 0.489580930 0.764689480
0.263053920 0.364471750 0.521961900
0.182192670 0.356312110 0.542738290
0.240704420 0.436843140 0.369658090
0.185688700 0.445570170 0.383525790
0.145554860 0.549031780 0.733820910
0.118289090 0.485680790 0.685253960
0.656635250 0.603685190 0.369663100
0.622496070 0.622794170 0.277248930
0.532957450 0.645536100 0.378226960
0.623294010 0.501004310 0.505883910
0.565073930 0.492017890 0.523530910
0.592107350 0.568059320 0.552820670
0.630481150 0.780314150 0.522788720
0.671327150 0.716143750 0.513983080
0.616767930 0.696991190 0.552385850
0.552296940 0.771187490 0.372994020
0.663265830 0.795550670 0.342650760
0.526867560 0.432708120 0.219557420
0.603732930 0.450705410 0.170820980
0.563352020 0.249507360 0.375969490
0.506603130 0.338246270 0.358062250
0.650851060 0.337270540 0.414076510
0.645353550 0.259758240 0.288455300
0.695861150 0.418184170 0.295732030
0.685607100 0.380346220 0.198045710
0.497295210 0.280406940 0.186902230
0.536913950 0.221642560 0.193937760
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)
0.36759936 0.57069674 0.41208292
0.36321787 0.45882183 0.55746820
0.46004031 0.50017863 0.39308964
0.62330690 0.62202165 0.35087538
0.59117341 0.52753830 0.50322750
0.63573532 0.72754069 0.50459451
0.34437627 0.54403545 0.52278401
0.42954963 0.58093735 0.40761584
0.23893100 0.54673372 0.55698350
0.19676444 0.46039725 0.69865697
0.21977245 0.40101490 0.51613841
0.58080879 0.55944291 0.38836662
0.61764357 0.71049039 0.38742413
0.57445588 0.43457307 0.24819787
0.54339661 0.30031708 0.31492810
0.64161627 0.33116222 0.31655140
0.35742418 0.60078237 0.59875187
0.28921243 0.54218228 0.51583436
0.44203423 0.61666414 0.50668685
0.44183865 0.63347817 0.32451223
0.53119771 0.59667532 0.38292494
0.58090140 0.49517175 0.32123489
0.56268724 0.72530712 0.37587748
0.64542916 0.75980648 0.31760442
0.21921035 0.46864872 0.59123948
0.21369039 0.42229769 0.40576819
0.14630930 0.49942252 0.71879399
0.58697625 0.35655252 0.29122828
0.68262544 0.37735725 0.26544478
0.51943576 0.25709150 0.22785477
0.35759219 0.53493378 0.35979159
0.35195075 0.61902378 0.39507203
0.38730644 0.61916654 0.58913631
0.35452045 0.42023387 0.50813672
0.34750677 0.44500682 0.62118149
0.39956721 0.45759885 0.56740867
0.49552720 0.51015739 0.38994287
0.45067413 0.47670514 0.32989670
0.45402194 0.46530417 0.44773621
0.47289435 0.63078922 0.51284186
0.47381294 0.63490259 0.31266808
0.23717721 0.59098453 0.63728694
0.21003965 0.57492121 0.48539406
0.19005379 0.38731763 0.71293153
0.22829233 0.48958093 0.76468948
0.26305392 0.36447175 0.52196190
0.18219267 0.35631211 0.54273829
0.24070442 0.43684314 0.36965809
0.18568870 0.44557017 0.38352579
0.14555486 0.54903178 0.73382091
0.11828909 0.48568079 0.68525396
0.65663525 0.60368519 0.36966310
0.62249607 0.62279417 0.27724893
0.53295745 0.64553610 0.37822696
0.62329401 0.50100431 0.50588391
0.56507393 0.49201789 0.52353091
0.59210735 0.56805932 0.55282067
0.63048115 0.78031415 0.52278872
0.67132715 0.71614375 0.51398308
0.61676793 0.69699119 0.55238585
0.55229694 0.77118749 0.37299402
0.66326583 0.79555067 0.34265076
0.52686756 0.43270812 0.21955742
0.60373293 0.45070541 0.17082098
0.56335202 0.24950736 0.37596949
0.50660313 0.33824627 0.35806225
0.65085106 0.33727054 0.41407651
0.64535355 0.25975824 0.28845530
0.69586115 0.41818417 0.29573203
0.68560710 0.38034622 0.19804571
0.49729521 0.28040694 0.18690223
0.53691395 0.22164256 0.19393776
position of ions in cartesian coordinates (Angst):
11.02798080 11.41393480 6.18124380
10.89653610 9.17643660 8.36202300
13.80120930 10.00357260 5.89634460
18.69920700 12.44043300 5.26313070
17.73520230 10.55076600 7.54841250
19.07205960 14.55081380 7.56891765
10.33128810 10.88070900 7.84176015
12.88648890 11.61874700 6.11423760
7.16793000 10.93467440 8.35475250
5.90293320 9.20794500 10.47985455
6.59317350 8.02029800 7.74207615
17.42426370 11.18885820 5.82549930
18.52930710 14.20980780 5.81136195
17.23367640 8.69146140 3.72296805
16.30189830 6.00634160 4.72392150
19.24848810 6.62324440 4.74827100
10.72272540 12.01564740 8.98127805
8.67637290 10.84364560 7.73751540
13.26102690 12.33328280 7.60030275
13.25515950 12.66956340 4.86768345
15.93593130 11.93350640 5.74387410
17.42704200 9.90343500 4.81852335
16.88061720 14.50614240 5.63816220
19.36287480 15.19612960 4.76406630
6.57631050 9.37297440 8.86859220
6.41071170 8.44595380 6.08652285
4.38927900 9.98845040 10.78190985
17.60928750 7.13105040 4.36842420
20.47876320 7.54714500 3.98167170
15.58307280 5.14183000 3.41782155
10.72776570 10.69867560 5.39687385
10.55852250 12.38047560 5.92608045
11.61919320 12.38333080 8.83704465
10.63561350 8.40467740 7.62205080
10.42520310 8.90013640 9.31772235
11.98701630 9.15197700 8.51113005
14.86581600 10.20314780 5.84914305
13.52022390 9.53410280 4.94845050
13.62065820 9.30608340 6.71604315
14.18683050 12.61578440 7.69262790
14.21438820 12.69805180 4.69002120
7.11531630 11.81969060 9.55930410
6.30118950 11.49842420 7.28091090
5.70161370 7.74635260 10.69397295
6.84876990 9.79161860 11.47034220
7.89161760 7.28943500 7.82942850
5.46578010 7.12624220 8.14107435
7.22113260 8.73686280 5.54487135
5.57066100 8.91140340 5.75288685
4.36664580 10.98063560 11.00731365
3.54867270 9.71361580 10.27880940
19.69905750 12.07370380 5.54494650
18.67488210 12.45588340 4.15873395
15.98872350 12.91072200 5.67340440
18.69882030 10.02008620 7.58825865
16.95221790 9.84035780 7.85296365
17.76322050 11.36118640 8.29231005
18.91443450 15.60628300 7.84183080
20.13981450 14.32287500 7.70974620
18.50303790 13.93982380 8.28578775
16.56890820 15.42374980 5.59491030
19.89797490 15.91101340 5.13976140
15.80602680 8.65416240 3.29336130
18.11198790 9.01410820 2.56231470
16.90056060 4.99014720 5.63954235
15.19809390 6.76492540 5.37093375
19.52553180 6.74541080 6.21114765
19.36060650 5.19516480 4.32682950
20.87583450 8.36368340 4.43598045
20.56821300 7.60692440 2.97068565
14.91885630 5.60813880 2.80353345
16.10741850 4.43285120 2.90906640
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 4247 (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 : 306
total energy-change (2. order) : 0.1628238E+04 (-0.4228198E+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 = 16334.46311751
-Hartree energ DENC = -21850.12169523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29639367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01789375
eigenvalues EBANDS = -926.26767333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1628.23798856 eV
energy without entropy = 1628.22009481 energy(sigma->0) = 1628.23202397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1325052E+04 (-0.1246476E+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 = 16334.46311751
-Hartree energ DENC = -21850.12169523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29639367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00591226
eigenvalues EBANDS = -2251.29547342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.18638245 eV
energy without entropy = 303.19229471 energy(sigma->0) = 303.18835320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6554374E+03 (-0.6503557E+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 = 16334.46311751
-Hartree energ DENC = -21850.12169523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29639367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01712326
eigenvalues EBANDS = -2906.75591211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.25102072 eV
energy without entropy = -352.26814398 energy(sigma->0) = -352.25672847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8065007E+02 (-0.8030264E+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 = 16334.46311751
-Hartree energ DENC = -21850.12169523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29639367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03332710
eigenvalues EBANDS = -2987.42218252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.90108729 eV
energy without entropy = -432.93441438 energy(sigma->0) = -432.91219632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1908303E+01 (-0.1904642E+01)
number of electron 183.9999985 magnetization
augmentation part 8.2877667 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44199E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -21850.12169523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29639367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03354818
eigenvalues EBANDS = -2989.33070674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80939042 eV
energy without entropy = -434.84293860 energy(sigma->0) = -434.82057315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4585818E+02 (-0.1486109E+02)
number of electron 183.9999989 magnetization
augmentation part 6.4073744 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22274.64517582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.53024065
PAW double counting = 10125.79886662 -9980.29982292
entropy T*S EENTRO = 0.04209192
eigenvalues EBANDS = -2539.08223386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95121030 eV
energy without entropy = -388.99330222 energy(sigma->0) = -388.96524094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3500978E+01 (-0.1235591E+01)
number of electron 183.9999989 magnetization
augmentation part 6.1117883 magnetization
Broyden mixing:
rms(total) = 0.10350E+01 rms(broyden)= 0.10348E+01
rms(prec ) = 0.10597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
1.2935 1.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22415.35006255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.74785269
PAW double counting = 15048.84776950 -14904.09084100
entropy T*S EENTRO = 0.04462227
eigenvalues EBANDS = -2402.35439656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.45023257 eV
energy without entropy = -385.49485483 energy(sigma->0) = -385.46510666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430953E+01 (-0.1862183E+00)
number of electron 183.9999989 magnetization
augmentation part 6.2094625 magnetization
Broyden mixing:
rms(total) = 0.41978E+00 rms(broyden)= 0.41972E+00
rms(prec ) = 0.43868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
2.3008 1.0809 1.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22487.68867136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.72304868
PAW double counting = 17271.13935376 -17126.60268399
entropy T*S EENTRO = 0.04738150
eigenvalues EBANDS = -2332.34253125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.01927957 eV
energy without entropy = -384.06666106 energy(sigma->0) = -384.03507340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5179580E+00 (-0.1303567E+00)
number of electron 183.9999988 magnetization
augmentation part 6.1762000 magnetization
Broyden mixing:
rms(total) = 0.12779E+00 rms(broyden)= 0.12756E+00
rms(prec ) = 0.14823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.3222 1.0609 1.0609 0.7697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22572.17096875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98272062
PAW double counting = 18960.63573907 -18816.41454723
entropy T*S EENTRO = 0.03235985
eigenvalues EBANDS = -2251.27144824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50132158 eV
energy without entropy = -383.53368143 energy(sigma->0) = -383.51210820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6024948E-01 (-0.3363977E-01)
number of electron 183.9999989 magnetization
augmentation part 6.1712810 magnetization
Broyden mixing:
rms(total) = 0.12457E+00 rms(broyden)= 0.12431E+00
rms(prec ) = 0.14171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
2.3145 1.0544 1.0544 0.5845 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22585.96971003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34287917
PAW double counting = 19014.11047715 -18869.85872515
entropy T*S EENTRO = 0.04154959
eigenvalues EBANDS = -2237.81236596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44107211 eV
energy without entropy = -383.48262170 energy(sigma->0) = -383.45492197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2950593E-01 (-0.2113697E-01)
number of electron 183.9999988 magnetization
augmentation part 6.1670413 magnetization
Broyden mixing:
rms(total) = 0.76223E-01 rms(broyden)= 0.75785E-01
rms(prec ) = 0.92046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
2.2240 1.5610 1.0521 1.0521 0.4638 0.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22591.40841775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44286326
PAW double counting = 19013.63956957 -18869.36777908
entropy T*S EENTRO = 0.04559648
eigenvalues EBANDS = -2232.46822176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41156618 eV
energy without entropy = -383.45716266 energy(sigma->0) = -383.42676501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2621706E-01 (-0.2991687E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1669886 magnetization
Broyden mixing:
rms(total) = 0.42720E-01 rms(broyden)= 0.42653E-01
rms(prec ) = 0.59255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.3273 2.3273 1.1217 1.1217 0.9847 0.4483 0.4483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22607.18959588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70627869
PAW double counting = 18998.73947542 -18854.40279900
entropy T*S EENTRO = 0.04121951
eigenvalues EBANDS = -2216.98475096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38534912 eV
energy without entropy = -383.42656862 energy(sigma->0) = -383.39908895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2082036E-01 (-0.3997675E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1659195 magnetization
Broyden mixing:
rms(total) = 0.51721E-01 rms(broyden)= 0.51573E-01
rms(prec ) = 0.61613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.4417 2.4417 1.0919 1.0919 0.8684 0.8684 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22631.44065375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12864388
PAW double counting = 18991.00115001 -18846.59978442
entropy T*S EENTRO = 0.04433477
eigenvalues EBANDS = -2193.20304236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36452876 eV
energy without entropy = -383.40886353 energy(sigma->0) = -383.37930702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4424035E-02 (-0.3482939E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1624786 magnetization
Broyden mixing:
rms(total) = 0.18280E-01 rms(broyden)= 0.18080E-01
rms(prec ) = 0.28884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
3.1188 2.5325 1.0968 1.0968 1.1079 0.7462 0.7462 0.4419 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22639.45770326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25091132
PAW double counting = 18984.05030808 -18839.64247011
entropy T*S EENTRO = 0.04146284
eigenvalues EBANDS = -2185.30743670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36010472 eV
energy without entropy = -383.40156756 energy(sigma->0) = -383.37392567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2668588E-02 (-0.7073272E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1612102 magnetization
Broyden mixing:
rms(total) = 0.16030E-01 rms(broyden)= 0.15999E-01
rms(prec ) = 0.22480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
3.3338 2.4902 1.2479 1.1678 1.1678 0.8719 0.8719 0.7435 0.4401 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22653.96707221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43977717
PAW double counting = 18959.29098249 -18814.85662323
entropy T*S EENTRO = 0.04081670
eigenvalues EBANDS = -2171.01547735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36277331 eV
energy without entropy = -383.40359002 energy(sigma->0) = -383.37637888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1024536E-01 (-0.7653587E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1600467 magnetization
Broyden mixing:
rms(total) = 0.15401E-01 rms(broyden)= 0.15335E-01
rms(prec ) = 0.19565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
4.2369 2.4996 2.0824 1.2565 1.0390 1.0390 0.9872 0.6898 0.6898 0.4389
0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22661.51773082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50118721
PAW double counting = 18949.54983741 -18805.11364131
entropy T*S EENTRO = 0.04245803
eigenvalues EBANDS = -2163.53995229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37301868 eV
energy without entropy = -383.41547670 energy(sigma->0) = -383.38717135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1374933E-01 (-0.5407486E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1605102 magnetization
Broyden mixing:
rms(total) = 0.65291E-02 rms(broyden)= 0.64819E-02
rms(prec ) = 0.87580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
5.0220 2.4938 2.4938 1.1392 1.0630 1.0630 0.9508 0.9508 0.7085 0.7085
0.4389 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22671.15440117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54470863
PAW double counting = 18928.74685126 -18784.30285836
entropy T*S EENTRO = 0.04267827
eigenvalues EBANDS = -2153.96856973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38676800 eV
energy without entropy = -383.42944627 energy(sigma->0) = -383.40099409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7160260E-02 (-0.2846232E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1603427 magnetization
Broyden mixing:
rms(total) = 0.62412E-02 rms(broyden)= 0.62328E-02
rms(prec ) = 0.75914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
5.2068 2.5119 2.5119 1.1755 1.1104 1.1104 0.9736 0.9736 0.7043 0.7043
0.4390 0.4390 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22674.45284615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56212799
PAW double counting = 18929.60170786 -18785.15898796
entropy T*S EENTRO = 0.04360408
eigenvalues EBANDS = -2150.69435718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39392826 eV
energy without entropy = -383.43753234 energy(sigma->0) = -383.40846296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4788848E-02 (-0.4748163E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1599342 magnetization
Broyden mixing:
rms(total) = 0.45005E-02 rms(broyden)= 0.44878E-02
rms(prec ) = 0.56534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
5.5365 2.7987 2.5685 1.3864 1.3864 1.1713 0.9689 0.9689 0.8104 0.8104
0.4390 0.4390 0.6745 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22675.45142810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55942116
PAW double counting = 18933.10366130 -18788.66110805
entropy T*S EENTRO = 0.04453763
eigenvalues EBANDS = -2149.69862416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39871711 eV
energy without entropy = -383.44325474 energy(sigma->0) = -383.41356299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8117323E-02 (-0.7511686E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1597751 magnetization
Broyden mixing:
rms(total) = 0.47047E-02 rms(broyden)= 0.46915E-02
rms(prec ) = 0.55323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
6.6699 3.1916 2.4251 2.1862 1.2137 1.2137 0.9684 0.9684 0.8622 0.8622
0.4390 0.4390 0.7272 0.6409 0.6409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22677.05218884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55340039
PAW double counting = 18942.40575556 -18797.96331714
entropy T*S EENTRO = 0.04555143
eigenvalues EBANDS = -2148.10085895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40683443 eV
energy without entropy = -383.45238586 energy(sigma->0) = -383.42201824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3593331E-02 (-0.5329427E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1598464 magnetization
Broyden mixing:
rms(total) = 0.35831E-02 rms(broyden)= 0.35762E-02
rms(prec ) = 0.43042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
6.6700 3.1916 2.4252 2.1866 1.2137 1.2137 0.9686 0.9686 0.8621 0.8621
0.4390 0.4390 0.7273 0.6410 0.6410 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22677.90584457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54659835
PAW double counting = 18943.83702822 -18799.39330078
entropy T*S EENTRO = 0.04708046
eigenvalues EBANDS = -2147.24681255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41042777 eV
energy without entropy = -383.45750822 energy(sigma->0) = -383.42612125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1710721E-04 (-0.1405063E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1596941 magnetization
Broyden mixing:
rms(total) = 0.35722E-02 rms(broyden)= 0.35714E-02
rms(prec ) = 0.42782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
6.6496 3.1920 2.4074 2.2161 1.2120 1.2120 0.9649 0.9649 0.8699 0.8699
0.4390 0.4390 0.7192 0.6508 0.6508 0.0334 0.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22677.90615039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54659899
PAW double counting = 18943.83567892 -18799.39195108
entropy T*S EENTRO = 0.04708206
eigenvalues EBANDS = -2147.24652649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41044487 eV
energy without entropy = -383.45752694 energy(sigma->0) = -383.42613889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1305786E-04 (-0.3811725E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1597001 magnetization
Broyden mixing:
rms(total) = 0.32916E-02 rms(broyden)= 0.32914E-02
rms(prec ) = 0.40033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
6.8023 3.1463 2.3184 2.3184 0.8925 1.1915 1.1915 0.9483 0.9483 0.8723
0.8723 0.8299 0.4390 0.4390 0.6701 0.6701 0.5380 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22677.90840286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54650024
PAW double counting = 18943.74339469 -18799.29951482
entropy T*S EENTRO = 0.04704915
eigenvalues EBANDS = -2147.24428132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41043181 eV
energy without entropy = -383.45748096 energy(sigma->0) = -383.42611486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.5841062E-04 (-0.3860174E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1600832 magnetization
Broyden mixing:
rms(total) = 0.40334E-02 rms(broyden)= 0.40302E-02
rms(prec ) = 0.45326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
6.9085 3.1199 2.3731 2.0423 1.2005 1.1709 1.1709 1.0784 1.0784 0.8553
0.8553 0.8895 0.6813 0.6813 0.4390 0.4390 0.6640 0.3281 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22677.85456116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54452405
PAW double counting = 18941.89162652 -18797.44535749
entropy T*S EENTRO = 0.04590492
eigenvalues EBANDS = -2147.29733336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41037340 eV
energy without entropy = -383.45627833 energy(sigma->0) = -383.42567505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3683456E-03 (-0.2835456E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1601845 magnetization
Broyden mixing:
rms(total) = 0.72395E-02 rms(broyden)= 0.72386E-02
rms(prec ) = 0.76252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
6.9253 3.1755 2.3770 1.2169 2.0008 1.1646 1.1646 1.1029 1.1029 0.8914
0.8914 0.8160 0.6823 0.6823 0.6683 0.4390 0.4390 0.4606 0.4606 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22677.85064689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54319985
PAW double counting = 18939.72280466 -18795.27512065
entropy T*S EENTRO = 0.04528114
eigenvalues EBANDS = -2147.30108297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41074175 eV
energy without entropy = -383.45602289 energy(sigma->0) = -383.42583546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1195233E-02 (-0.6786314E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1602901 magnetization
Broyden mixing:
rms(total) = 0.95563E-02 rms(broyden)= 0.95562E-02
rms(prec ) = 0.99034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
7.4198 3.5216 1.2922 2.2836 2.2836 2.0072 1.2694 1.2694 1.1175 1.1175
0.9581 0.9581 0.8553 0.8553 0.4390 0.4390 0.6810 0.6810 0.6490 0.4713
0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22677.94517491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54029070
PAW double counting = 18938.82365982 -18794.37468254
entropy T*S EENTRO = 0.04530261
eigenvalues EBANDS = -2147.20615576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41193698 eV
energy without entropy = -383.45723959 energy(sigma->0) = -383.42703785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2864846E-02 (-0.6703238E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1607969 magnetization
Broyden mixing:
rms(total) = 0.18205E-01 rms(broyden)= 0.18205E-01
rms(prec ) = 0.18614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
8.1999 4.9119 2.8796 2.6806 1.2951 2.0430 1.2037 1.2037 1.1701 1.1701
0.8683 0.8683 0.9195 0.9195 0.4390 0.4390 0.6731 0.6731 0.6089 0.6089
0.5632 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.22829222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53221741
PAW double counting = 18934.43564742 -18789.98152011
entropy T*S EENTRO = 0.04515572
eigenvalues EBANDS = -2146.92283315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41480183 eV
energy without entropy = -383.45995755 energy(sigma->0) = -383.42985374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1130938E-02 (-0.2173990E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1609787 magnetization
Broyden mixing:
rms(total) = 0.23570E-01 rms(broyden)= 0.23570E-01
rms(prec ) = 0.24044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
8.7243 5.7732 3.2290 2.4753 1.2956 2.1623 1.2791 1.2791 1.0956 1.0956
0.9383 0.9383 0.9069 0.9069 0.4390 0.4390 0.6795 0.6795 0.6861 0.6861
0.6698 0.4780 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.33636559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52731414
PAW double counting = 18931.11144719 -18786.65468708
entropy T*S EENTRO = 0.04519182
eigenvalues EBANDS = -2146.81365636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41593277 eV
energy without entropy = -383.46112459 energy(sigma->0) = -383.43099671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2997901E-03 (-0.3410276E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1610988 magnetization
Broyden mixing:
rms(total) = 0.26055E-01 rms(broyden)= 0.26055E-01
rms(prec ) = 0.26556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6364
9.2627 6.0866 3.4777 2.4624 1.2961 2.2389 1.5156 1.1499 1.1499 1.0793
1.0085 1.0085 0.9238 0.9238 0.8331 0.8331 0.4390 0.4390 0.6787 0.6787
0.6279 0.6279 0.5186 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.39181848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52572277
PAW double counting = 18929.37415277 -18784.91622573
entropy T*S EENTRO = 0.04534543
eigenvalues EBANDS = -2146.75823242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41623256 eV
energy without entropy = -383.46157799 energy(sigma->0) = -383.43134770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1987976E-03 (-0.1831259E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1611930 magnetization
Broyden mixing:
rms(total) = 0.28293E-01 rms(broyden)= 0.28293E-01
rms(prec ) = 0.28814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6814
9.8464 6.5270 3.6541 2.4399 2.4399 1.2963 1.4475 1.4475 1.4536 1.0706
1.0706 0.9557 0.9557 0.4390 0.4390 0.8353 0.8353 0.8833 0.6813 0.6813
0.7030 0.7030 0.7185 0.4984 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.42350483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52402762
PAW double counting = 18927.56268129 -18783.10382089
entropy T*S EENTRO = 0.04544628
eigenvalues EBANDS = -2146.72608393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41643135 eV
energy without entropy = -383.46187764 energy(sigma->0) = -383.43158011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1433020E-03 (-0.1885910E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1612883 magnetization
Broyden mixing:
rms(total) = 0.30307E-01 rms(broyden)= 0.30307E-01
rms(prec ) = 0.30851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7386
10.6171 7.1634 3.9925 2.5054 2.5054 1.2964 1.6785 1.6785 1.1682 1.1682
1.0239 1.0239 0.9813 0.9813 0.8822 0.8822 0.7960 0.7960 0.4390 0.4390
0.6782 0.6782 0.6561 0.6561 0.5034 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.44360902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52256588
PAW double counting = 18926.51611299 -18782.05667956
entropy T*S EENTRO = 0.04556346
eigenvalues EBANDS = -2146.70535151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41657466 eV
energy without entropy = -383.46213812 energy(sigma->0) = -383.43176248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8422332E-04 (-0.1053273E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1613361 magnetization
Broyden mixing:
rms(total) = 0.32009E-01 rms(broyden)= 0.32009E-01
rms(prec ) = 0.32568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
10.7118 7.4794 4.1960 2.5784 2.5784 1.2964 2.0780 1.4177 1.4177 1.1652
1.1652 1.0694 1.0694 0.9134 0.9134 0.4390 0.4390 0.7899 0.7899 0.7926
0.7926 0.6824 0.6824 0.6922 0.6922 0.5022 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.47545815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52165180
PAW double counting = 18925.49648869 -18781.03666989
entropy T*S EENTRO = 0.04571168
eigenvalues EBANDS = -2146.67320612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41665888 eV
energy without entropy = -383.46237056 energy(sigma->0) = -383.43189611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5720120E-04 (-0.6881256E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1613370 magnetization
Broyden mixing:
rms(total) = 0.32788E-01 rms(broyden)= 0.32788E-01
rms(prec ) = 0.33359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7529
11.0242 7.6307 4.3549 2.5616 2.5616 1.2964 2.2282 1.5277 1.5277 1.1372
1.1372 1.0369 0.9783 0.9783 0.4390 0.4390 0.8947 0.8947 0.8304 0.8304
0.7933 0.7933 0.6764 0.6764 0.6588 0.6588 0.5027 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.48871916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52129578
PAW double counting = 18925.19689247 -18780.73704997
entropy T*S EENTRO = 0.04574666
eigenvalues EBANDS = -2146.65970496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41671608 eV
energy without entropy = -383.46246274 energy(sigma->0) = -383.43196497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2958738E-04 (-0.2444716E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1613425 magnetization
Broyden mixing:
rms(total) = 0.33239E-01 rms(broyden)= 0.33239E-01
rms(prec ) = 0.33815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7899
11.3390 7.9222 4.6651 2.6859 2.6859 1.2964 2.0337 1.9026 1.9026 1.1751
1.1751 1.0708 1.0708 0.9126 0.9126 0.4390 0.4390 0.8903 0.8903 0.8614
0.8614 0.7716 0.7716 0.6800 0.6800 0.6774 0.6774 0.5025 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.49815698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52107379
PAW double counting = 18924.76769189 -18780.30773085
entropy T*S EENTRO = 0.04577292
eigenvalues EBANDS = -2146.65021955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41674567 eV
energy without entropy = -383.46251859 energy(sigma->0) = -383.43200331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3375442E-04 (-0.2700375E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1613721 magnetization
Broyden mixing:
rms(total) = 0.33788E-01 rms(broyden)= 0.33788E-01
rms(prec ) = 0.34373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7959
11.8938 7.9637 4.9237 2.7000 2.7000 1.2964 1.8728 1.8728 1.8582 1.4005
1.1536 1.1536 1.1520 1.1520 0.9131 0.9131 0.4390 0.4390 0.8787 0.8787
0.7863 0.7863 0.7704 0.7704 0.6795 0.6795 0.6669 0.6669 0.5025 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.51025874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52075218
PAW double counting = 18924.29314358 -18779.83300555
entropy T*S EENTRO = 0.04580511
eigenvalues EBANDS = -2146.63803912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41677942 eV
energy without entropy = -383.46258454 energy(sigma->0) = -383.43204779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9512954E-05 (-0.9247685E-07)
number of electron 183.9999988 magnetization
augmentation part 6.1613721 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16334.46311751
-Hartree energ DENC = -22678.52075095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52064461
PAW double counting = 18924.10816289 -18779.64791438
entropy T*S EENTRO = 0.04584460
eigenvalues EBANDS = -2146.62759880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41678894 eV
energy without entropy = -383.46263353 energy(sigma->0) = -383.43207047
--------------------------------------------------------------------------------------------------------
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 -57.1797 2 -57.2457 3 -57.1174 4 -58.0054 5 -57.9107
6 -58.3335 7 -92.8307 8 -92.8907 9 -93.0977 10 -92.9491
11 -92.9194 12 -93.6307 13 -93.9340 14 -93.4289 15 -93.0233
16 -93.1733 17 -79.1937 18 -79.6612 19 -79.8765 20 -79.4947
21 -80.1776 22 -80.1678 23 -80.9134 24 -80.5847 25 -72.0644
26 -72.2719 27 -72.4557 28 -72.1682 29 -72.6981 30 -72.3132
31 -41.2375 32 -41.1473 33 -43.2132 34 -41.0205 35 -40.9839
36 -41.0366 37 -41.0763 38 -41.0682 39 -41.0925 40 -44.1812
41 -43.7979 42 -39.8687 43 -39.7857 44 -39.9673 45 -39.9594
46 -39.8784 47 -39.9362 48 -43.0085 49 -43.0417 50 -43.1425
51 -43.1650 52 -42.1306 53 -42.0576 54 -44.1929 55 -41.7151
56 -41.6595 57 -41.7572 58 -42.1521 59 -42.1230 60 -42.1061
61 -45.1932 62 -45.0221 63 -40.1816 64 -40.1496 65 -40.1017
66 -40.0747 67 -40.1077 68 -40.1103 69 -43.4329 70 -43.3870
71 -43.0614 72 -43.0750
E-fermi : -5.3102 XC(G=0): -1.0267 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4272 2.00000
2 -24.9007 2.00000
3 -24.7167 2.00000
4 -24.3424 2.00000
5 -24.1122 2.00000
6 -23.9201 2.00000
7 -23.7479 2.00000
8 -23.3893 2.00000
9 -20.8536 2.00000
10 -20.6281 2.00000
11 -20.4981 2.00000
12 -20.4469 2.00000
13 -19.8165 2.00000
14 -19.6482 2.00000
15 -17.6441 2.00000
16 -17.1655 2.00000
17 -16.7673 2.00000
18 -16.7082 2.00000
19 -16.2502 2.00000
20 -15.9126 2.00000
21 -14.2176 2.00000
22 -13.7973 2.00000
23 -13.4622 2.00000
24 -13.0637 2.00000
25 -12.9808 2.00000
26 -12.8805 2.00000
27 -12.7431 2.00000
28 -12.6283 2.00000
29 -12.1991 2.00000
30 -12.1780 2.00000
31 -11.8303 2.00000
32 -11.6642 2.00000
33 -11.5761 2.00000
34 -11.4888 2.00000
35 -11.4385 2.00000
36 -11.4218 2.00000
37 -10.9583 2.00000
38 -10.6044 2.00000
39 -10.4780 2.00000
40 -10.4196 2.00000
41 -10.2432 2.00000
42 -10.1154 2.00000
43 -9.8848 2.00000
44 -9.7980 2.00000
45 -9.7537 2.00000
46 -9.7164 2.00000
47 -9.6477 2.00000
48 -9.5634 2.00000
49 -9.5154 2.00000
50 -9.4830 2.00000
51 -9.3042 2.00000
52 -9.2284 2.00000
53 -9.1712 2.00000
54 -9.0863 2.00000
55 -8.9711 2.00000
56 -8.8983 2.00000
57 -8.8461 2.00000
58 -8.7880 2.00000
59 -8.6470 2.00000
60 -8.5434 2.00000
61 -8.5193 2.00000
62 -8.4986 2.00000
63 -8.4247 2.00000
64 -8.3095 2.00000
65 -8.2656 2.00000
66 -8.1761 2.00000
67 -8.0180 2.00000
68 -7.8404 2.00000
69 -7.8228 2.00000
70 -7.6662 2.00000
71 -7.5992 2.00000
72 -7.5060 2.00000
73 -7.4310 2.00000
74 -7.4026 2.00000
75 -7.2590 2.00000
76 -7.2499 2.00000
77 -7.2368 2.00000
78 -7.2101 2.00000
79 -7.0617 2.00000
80 -6.8942 2.00000
81 -6.7300 2.00000
82 -6.5493 2.00000
83 -6.4809 2.00000
84 -6.4341 2.00000
85 -6.2728 2.00000
86 -6.2126 2.00000
87 -6.1618 2.00000
88 -5.8111 2.00227
89 -5.6793 2.02552
90 -5.5131 2.05312
91 -5.4991 2.03668
92 -5.4402 1.88241
93 -1.1061 -0.00000
94 -0.6344 -0.00000
95 -0.4463 -0.00000
96 -0.3743 -0.00000
97 -0.3340 -0.00000
98 -0.2134 -0.00000
99 -0.1201 -0.00000
100 0.1026 0.00000
101 0.1303 0.00000
102 0.1368 0.00000
103 0.1721 0.00000
104 0.3001 0.00000
105 0.3178 0.00000
106 0.3828 0.00000
107 0.4278 0.00000
108 0.4484 0.00000
109 0.4877 0.00000
110 0.5270 0.00000
111 0.5468 0.00000
112 0.6087 0.00000
113 0.6374 0.00000
114 0.6416 0.00000
115 0.7232 0.00000
116 0.7497 0.00000
117 0.7598 0.00000
118 0.7890 0.00000
119 0.8253 0.00000
120 0.8828 0.00000
121 0.8917 0.00000
122 0.9421 0.00000
123 0.9460 0.00000
124 0.9689 0.00000
125 0.9894 0.00000
126 1.0239 0.00000
127 1.0646 0.00000
128 1.0799 0.00000
129 1.1103 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
10.154 13.502 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.502 17.952 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.296 -0.002 0.001 8.407 0.004 -0.002
-0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.398 0.004
-0.002 -0.002 0.001 -0.002 -4.289 -0.002 0.004 8.395
-0.002 -0.002 8.407 0.004 -0.002 -18.586 -0.008 0.005
0.009 0.012 0.004 8.398 0.004 -0.008 -18.569 -0.007
0.005 0.007 -0.002 0.004 8.395 0.005 -0.007 -18.563
total augmentation occupancy for first ion, spin component: 1
7.210 -3.046 0.055 -0.174 -0.120 0.008 -0.027 -0.018
-3.046 1.312 -0.040 0.139 0.090 -0.004 0.015 0.010
0.055 -0.040 1.592 -0.002 0.000 0.138 0.005 -0.003
-0.174 0.139 -0.002 1.597 -0.008 0.005 0.128 0.003
-0.120 0.090 0.000 -0.008 1.594 -0.003 0.003 0.125
0.008 -0.004 0.138 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.128 0.003 0.001 0.011 0.000
-0.018 0.010 -0.003 0.003 0.125 -0.000 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 4650.67199 5734.39565 5949.38315 1641.44553 978.99013 -2195.60837
Hartree 6387.70066 7808.97997 8482.69073 1378.87430 807.69020 -2013.81328
E(xc) -723.20470 -724.01882 -725.27241 0.73663 0.39302 -0.19052
Local -12972.55706-15520.06016-16467.85521 -2994.53573 -1759.64456 4214.28221
n-local -65.89434 -62.77362 -66.64435 0.40509 0.53440 0.49835
augment 8.24223 9.74532 13.55052 -1.35740 -1.09617 -0.16386
Kinetic 2693.56582 2731.21028 2790.29759 -24.01577 -26.91851 -4.95464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7126576 -9.7586364 -11.0872321 1.5526571 -0.0514932 0.0498790
in kB -1.5510247 -1.7372296 -1.9737458 0.2764035 -0.0091668 0.0088794
external PRESSURE = -1.7540000 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
-----------------------------------------------------------------------------------------------
0.118E+03 -.327E+02 0.113E+03 -.117E+03 0.321E+02 -.110E+03 -.157E+01 0.583E+00 -.300E+01 -.594E-02 -.490E-03 0.182E-01
0.174E+01 0.155E+03 -.767E+02 -.284E+01 -.152E+03 0.758E+02 0.111E+01 -.296E+01 0.920E+00 -.294E-02 0.207E-01 -.358E-02
0.411E+02 0.136E+03 0.265E+02 -.420E+02 -.133E+03 -.260E+02 0.611E+00 -.256E+01 -.469E+00 0.333E-02 -.702E-02 0.163E-02
-.190E+03 -.197E+02 0.557E+02 0.187E+03 0.199E+02 -.535E+02 0.308E+01 -.235E+00 -.218E+01 0.106E-01 0.404E-04 -.281E-02
-.114E+03 0.567E+02 -.178E+03 0.113E+03 -.559E+02 0.175E+03 0.807E+00 -.839E+00 0.270E+01 0.900E-02 0.610E-03 0.812E-02
-.129E+03 -.973E+02 -.138E+03 0.128E+03 0.966E+02 0.135E+03 0.895E+00 0.656E+00 0.265E+01 0.660E-02 0.718E-02 0.792E-02
0.376E+02 0.264E+02 -.138E+01 -.337E+02 -.276E+02 0.116E+01 -.398E+01 0.115E+01 0.192E+00 -.239E-01 -.181E-01 -.295E-01
0.795E+02 0.119E+02 0.469E+02 -.802E+02 -.151E+02 -.480E+02 0.462E+00 0.331E+01 0.115E+01 0.226E-01 -.123E-01 -.141E-01
0.175E+03 -.140E+03 -.231E+02 -.177E+03 0.142E+03 0.238E+02 0.201E+01 -.217E+01 -.760E+00 -.290E-01 -.299E-01 0.156E-01
0.625E+02 0.706E+02 -.137E+03 -.620E+02 -.715E+02 0.140E+03 -.451E+00 0.943E+00 -.223E+01 0.330E-02 0.153E-01 -.293E-01
0.905E+02 0.178E+03 0.120E+01 -.904E+02 -.181E+03 -.219E+01 -.111E+00 0.208E+01 0.104E+01 -.416E-02 0.392E-01 -.317E-01
-.137E+03 -.164E+01 -.467E+02 0.139E+03 0.324E+01 0.495E+02 -.194E+01 -.152E+01 -.272E+01 0.142E-01 -.118E-01 -.559E-02
-.135E+03 -.784E+02 -.321E+02 0.137E+03 0.768E+02 0.344E+02 -.226E+01 0.158E+01 -.228E+01 0.216E-01 0.104E-01 -.492E-02
-.142E+02 0.426E+02 0.190E+03 0.129E+02 -.441E+02 -.193E+03 0.131E+01 0.157E+01 0.356E+01 0.919E-02 -.100E-01 0.114E-01
0.348E+02 0.138E+03 -.687E+02 -.365E+02 -.139E+03 0.703E+02 0.170E+01 0.108E+01 -.163E+01 0.313E-02 -.601E-02 -.270E-01
-.143E+03 0.157E+03 -.508E+02 0.145E+03 -.158E+03 0.517E+02 -.176E+01 0.104E+01 -.954E+00 -.202E-01 0.289E-02 -.140E-02
0.929E+02 -.203E+03 -.278E+03 -.119E+03 0.210E+03 0.305E+03 0.266E+02 -.744E+01 -.267E+02 0.196E-01 -.132E-01 -.552E-01
0.172E+03 -.657E+02 0.659E+02 -.172E+03 0.638E+02 -.803E+02 0.476E+00 0.189E+01 0.144E+02 0.383E-01 0.244E-01 0.143E-01
0.893E+01 -.177E+03 -.234E+03 -.387E+02 0.178E+03 0.254E+03 0.298E+02 -.955E+00 -.198E+02 0.753E-02 -.500E-02 -.890E-02
0.149E+03 -.233E+03 0.267E+03 -.181E+03 0.251E+03 -.282E+03 0.313E+02 -.177E+02 0.156E+02 0.212E-01 -.253E-02 0.162E-01
0.385E+02 -.589E+02 0.175E+02 -.659E+02 0.362E+02 -.162E+02 0.275E+02 0.230E+02 -.134E+01 0.241E-01 -.232E-02 -.924E-03
-.133E+03 0.710E+02 0.100E+03 0.137E+03 -.733E+02 -.991E+02 -.371E+01 0.225E+01 -.120E+01 0.175E-02 0.863E-02 -.235E-02
0.786E+02 -.252E+03 0.339E+02 -.926E+02 0.222E+03 -.360E+02 0.141E+02 0.300E+02 0.212E+01 0.116E-01 0.811E-02 0.576E-02
-.228E+03 -.211E+03 0.190E+03 0.222E+03 0.199E+03 -.226E+03 0.611E+01 0.114E+02 0.358E+02 0.438E-02 0.399E-03 -.412E-02
0.132E+03 0.516E+02 -.533E+02 -.132E+03 -.525E+02 0.537E+02 -.677E+00 0.893E+00 -.379E+00 0.148E-01 0.186E-01 0.895E-03
0.145E+03 0.103E+03 0.161E+03 -.147E+03 -.117E+03 -.160E+03 0.123E+01 0.146E+02 -.153E+01 0.371E-02 -.159E-01 -.734E-02
0.195E+03 -.206E+02 -.108E+03 -.190E+03 0.116E+02 0.119E+03 -.411E+01 0.898E+01 -.112E+02 -.126E-01 0.113E-01 0.689E-02
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0.728E+02 0.178E+03 0.792E+02 -.785E+02 -.183E+03 -.660E+02 0.581E+01 0.463E+01 -.131E+02 -.847E-02 -.115E-01 -.235E-02
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0.543E+02 -.715E+02 0.390E+02 -.566E+02 0.761E+02 -.402E+02 0.226E+01 -.462E+01 0.126E+01 -.191E-01 0.348E-01 -.552E-02
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0.288E+02 0.500E+02 0.646E+02 -.303E+02 -.525E+02 -.695E+02 0.133E+01 0.235E+01 0.472E+01 -.246E-02 -.387E-02 -.561E-02
0.932E+01 0.677E+02 -.435E+02 -.103E+02 -.714E+02 0.477E+02 0.852E+00 0.353E+01 -.412E+01 -.179E-02 -.376E-02 0.517E-02
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-.578E+02 -.377E+02 0.602E+02 0.655E+02 0.379E+02 -.619E+02 -.794E+01 -.343E+00 0.165E+01 0.102E-01 0.728E-03 -.136E-02
0.268E+02 -.497E+02 -.382E+02 -.269E+02 0.515E+02 0.406E+02 0.525E-01 -.186E+01 -.246E+01 0.956E-03 -.233E-03 -.157E-02
0.545E+02 -.403E+02 0.319E+02 -.563E+02 0.415E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 0.212E-02 -.201E-04 0.957E-03
0.231E+02 0.527E+02 -.278E+02 -.235E+02 -.557E+02 0.283E+02 0.423E+00 0.304E+01 -.491E+00 -.352E-03 -.430E-03 0.204E-02
-.652E+01 -.648E+01 -.516E+02 0.852E+01 0.769E+01 0.536E+02 -.199E+01 -.121E+01 -.209E+01 0.117E-02 0.123E-02 -.384E-03
-.115E+02 0.554E+02 -.206E+01 0.142E+02 -.570E+02 0.225E+01 -.268E+01 0.152E+01 -.190E+00 -.461E-03 0.900E-03 -.294E-02
0.485E+02 0.504E+02 -.468E+01 -.508E+02 -.523E+02 0.548E+01 0.230E+01 0.188E+01 -.802E+00 0.225E-03 0.140E-03 -.352E-02
-.300E+02 -.283E+01 0.686E+02 0.358E+02 0.482E+01 -.725E+02 -.574E+01 -.197E+01 0.388E+01 -.341E-01 -.131E-01 0.214E-01
0.888E+02 -.223E+02 0.492E+02 -.948E+02 0.256E+02 -.516E+02 0.597E+01 -.321E+01 0.241E+01 0.362E-01 -.205E-01 0.123E-01
0.339E+02 -.794E+02 -.321E+02 -.340E+02 0.864E+02 0.338E+02 0.162E+00 -.699E+01 -.170E+01 -.196E-02 -.134E-01 -.283E-02
0.935E+02 0.173E+02 0.231E+02 -.995E+02 -.193E+02 -.266E+02 0.597E+01 0.199E+01 0.347E+01 0.928E-02 0.594E-02 0.820E-02
-.992E+02 0.153E+02 -.731E+01 0.104E+03 -.171E+02 0.860E+01 -.481E+01 0.178E+01 -.131E+01 -.357E-02 0.170E-02 -.142E-02
-.381E+02 -.872E+01 0.838E+02 0.380E+02 0.876E+01 -.891E+02 0.678E-01 -.440E-01 0.529E+01 0.107E-02 0.120E-03 0.355E-02
0.811E+01 -.932E+02 0.108E+02 -.753E+01 0.101E+03 -.113E+02 -.234E+00 -.794E+01 0.563E+00 0.113E-02 0.891E-02 -.277E-03
-.787E+02 0.383E+02 -.387E+02 0.834E+02 -.409E+02 0.390E+02 -.468E+01 0.263E+01 -.240E+00 -.296E-02 0.235E-02 0.750E-03
0.163E+02 0.520E+02 -.573E+02 -.202E+02 -.555E+02 0.588E+02 0.383E+01 0.351E+01 -.153E+01 0.275E-02 0.191E-02 0.273E-03
-.258E+02 -.293E+02 -.778E+02 0.259E+02 0.332E+02 0.815E+02 -.129E+00 -.389E+01 -.368E+01 0.802E-03 -.279E-02 -.168E-02
-.159E+02 -.770E+02 -.411E+02 0.151E+02 0.822E+02 0.425E+02 0.758E+00 -.512E+01 -.140E+01 0.191E-02 -.835E-02 -.181E-02
-.871E+02 -.607E+01 -.331E+02 0.923E+02 0.495E+01 0.338E+02 -.522E+01 0.111E+01 -.752E+00 -.800E-02 0.252E-02 -.744E-03
-.300E+00 0.608E+01 -.710E+02 -.247E+01 -.905E+01 0.745E+02 0.277E+01 0.296E+01 -.356E+01 0.466E-02 0.517E-02 -.452E-02
0.391E+02 -.125E+03 0.858E+01 -.420E+02 0.132E+03 -.901E+01 0.287E+01 -.780E+01 0.430E+00 -.137E-02 0.684E-02 0.143E-03
-.826E+02 -.964E+02 -.178E+02 0.873E+02 0.103E+03 0.208E+02 -.468E+01 -.620E+01 -.298E+01 -.941E-02 -.129E-01 -.702E-02
0.350E+02 0.101E+02 0.467E+02 -.380E+02 -.102E+02 -.476E+02 0.297E+01 0.377E-01 0.901E+00 0.854E-03 -.191E-03 -.399E-03
-.321E+02 -.459E+01 0.643E+02 0.340E+02 0.526E+01 -.667E+02 -.182E+01 -.669E+00 0.241E+01 0.995E-04 -.383E-03 0.705E-03
-.128E+02 0.541E+02 -.349E+02 0.139E+02 -.562E+02 0.368E+02 -.117E+01 0.212E+01 -.190E+01 -.283E-03 -.610E-03 -.660E-03
0.341E+02 0.194E+02 -.230E+02 -.365E+02 -.178E+02 0.244E+02 0.233E+01 -.157E+01 -.138E+01 -.546E-03 -.734E-03 -.551E-03
-.375E+02 0.242E+02 -.495E+02 0.381E+02 -.240E+02 0.525E+02 -.564E+00 -.222E+00 -.301E+01 0.609E-03 -.183E-03 0.465E-03
-.324E+02 0.597E+02 0.875E+01 0.326E+02 -.627E+02 -.960E+01 -.262E+00 0.294E+01 0.847E+00 0.321E-03 -.569E-03 -.372E-03
-.755E+02 -.483E+02 -.251E+02 0.785E+02 0.541E+02 0.283E+02 -.290E+01 -.577E+01 -.327E+01 0.242E-02 0.454E-02 0.228E-02
-.476E+02 0.595E+01 0.875E+02 0.483E+02 -.558E+01 -.946E+02 -.691E+00 -.370E+00 0.718E+01 0.557E-03 0.518E-03 -.557E-02
0.598E+02 -.463E+01 0.612E+02 -.645E+02 0.787E+01 -.655E+02 0.476E+01 -.323E+01 0.427E+01 0.155E-01 -.129E-01 0.144E-01
-.311E+02 0.779E+02 0.506E+02 0.347E+02 -.829E+02 -.541E+02 -.363E+01 0.506E+01 0.352E+01 -.135E-01 0.157E-01 0.116E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.618E+02 0.557E+01 -.384E-12 -.824E-12 0.391E-12 0.102E+03 0.618E+02 -.545E+01 0.246E+00 0.594E-02 -.120E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02798 11.41393 6.18124 0.060104 -0.016101 0.013924
10.89654 9.17644 8.36202 0.002048 -0.014513 0.012661
13.80121 10.00357 5.89634 -0.303341 0.028540 0.005772
18.69921 12.44043 5.26313 0.125852 0.047090 -0.012446
17.73520 10.55077 7.54841 0.045398 -0.012044 0.025915
19.07206 14.55081 7.56892 -0.004739 -0.001341 0.007685
10.33129 10.88071 7.84176 -0.060376 0.010283 -0.052962
12.88649 11.61875 6.11424 -0.213108 0.093095 0.007768
7.16793 10.93467 8.35475 -0.012564 0.073197 0.012639
5.90293 9.20794 10.47985 0.000262 -0.011933 0.033128
6.59317 8.02030 7.74208 0.005970 -0.034994 0.011183
17.42426 11.18886 5.82550 0.061534 0.069677 0.013736
18.52931 14.20981 5.81136 -0.018923 -0.011187 -0.001059
17.23368 8.69146 3.72297 0.021286 0.040020 0.047483
16.30190 6.00634 4.72392 -0.075214 -0.097928 -0.128143
19.24849 6.62324 4.74827 -0.097282 0.006642 0.025169
10.72273 12.01565 8.98128 0.046546 0.014855 -0.009464
8.67637 10.84365 7.73752 0.136982 -0.011936 -0.015566
13.26103 12.33328 7.60030 0.057873 -0.040802 -0.085594
13.25516 12.66956 4.86768 0.013789 -0.063915 0.109965
15.93593 11.93351 5.74387 0.131793 0.271885 0.012235
17.42704 9.90343 4.81852 -0.001915 -0.061739 -0.077630
16.88062 14.50614 5.63816 0.038813 0.025694 0.008394
19.36287 15.19613 4.76407 -0.029500 -0.023227 -0.023214
6.57631 9.37297 8.86859 -0.006274 -0.006191 -0.005501
6.41071 8.44595 6.08652 0.022494 -0.028674 -0.008569
4.38928 9.98845 10.78191 0.023490 0.005720 0.009536
17.60929 7.13105 4.36842 0.093764 0.032434 0.025656
20.47876 7.54715 3.98167 0.019175 0.024579 -0.048177
15.58307 5.14183 3.41782 0.029176 0.022358 0.067352
10.72777 10.69868 5.39687 0.011045 0.012026 0.017236
10.55852 12.38048 5.92608 0.036547 -0.024374 0.005422
11.61919 12.38333 8.83704 -0.055401 -0.021705 0.003875
10.63561 8.40468 7.62205 0.008693 0.016847 0.017774
10.42520 8.90014 9.31772 0.011595 0.000776 -0.023886
11.98702 9.15198 8.51113 -0.043446 -0.004404 -0.004584
14.86582 10.20315 5.84914 0.088410 -0.097373 0.007607
13.52022 9.53410 4.94845 -0.146870 -0.176587 -0.112110
13.62066 9.30608 6.71604 -0.170495 -0.220602 0.132419
14.18683 12.61578 7.69263 -0.054864 -0.080331 0.028835
14.21439 12.69805 4.69002 -0.193447 -0.145961 -0.111966
7.11532 11.81969 9.55930 -0.005378 -0.007383 -0.006314
6.30119 11.49842 7.28091 -0.015892 -0.003224 -0.001649
5.70161 7.74635 10.69397 0.004939 0.003074 -0.000135
6.84877 9.79162 11.47034 0.007825 0.004741 -0.000668
7.89162 7.28943 7.82943 -0.001302 0.001575 0.000512
5.46578 7.12624 8.14107 0.001581 0.012329 -0.003442
7.22113 8.73686 5.54487 0.014523 0.006932 -0.008839
5.57066 8.91140 5.75289 -0.038332 0.030076 -0.016778
4.36665 10.98064 11.00731 0.002579 0.007537 -0.001133
3.54867 9.71362 10.27881 -0.016243 -0.005392 -0.010084
19.69906 12.07370 5.54495 0.095289 0.015658 -0.012159
18.67488 12.45588 4.15873 0.002885 -0.004233 -0.012265
15.98872 12.91072 5.67340 0.347187 0.244860 0.042287
18.69882 10.02009 7.58826 0.008165 -0.014881 0.032715
16.95222 9.84036 7.85296 -0.015770 0.007616 -0.016568
17.76322 11.36119 8.29231 -0.003348 0.009410 0.002285
18.91443 15.60628 7.84183 -0.002123 0.005809 0.000436
20.13981 14.32288 7.70975 0.006041 -0.003249 -0.001216
18.50304 13.93982 8.28579 -0.002592 -0.002694 0.002206
16.56891 15.42375 5.59491 -0.009805 0.008251 -0.003414
19.89797 15.91101 5.13976 0.019725 0.032402 0.011687
15.80603 8.65416 3.29336 -0.018413 0.005653 -0.007869
18.11199 9.01411 2.56231 0.000625 0.008485 0.001431
16.90056 4.99015 5.63954 0.006072 0.006146 0.012729
15.19809 6.76493 5.37093 -0.017570 0.022433 0.018795
19.52553 6.74541 6.21115 0.004522 0.004021 0.000916
19.36061 5.19516 4.32683 0.013192 -0.001777 -0.003842
20.87583 8.36368 4.43598 0.012843 0.005031 0.004822
20.56821 7.60692 2.97069 -0.004536 -0.001455 0.020503
14.91886 5.60814 2.80353 0.003254 -0.004543 0.003437
16.10742 4.43285 2.90907 -0.004816 0.018941 0.009119
-----------------------------------------------------------------------------------
total drift: -0.047562 -0.005530 0.004623
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4167889360 eV
energy without entropy= -383.4626335330 energy(sigma->0) = -383.43207047
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.673 1.508 0.017 2.198
3 0.675 1.521 0.018 2.214
4 0.672 1.497 0.013 2.182
5 0.672 1.506 0.017 2.195
6 0.671 1.504 0.017 2.192
7 0.666 0.955 0.330 1.951
8 0.673 0.952 0.308 1.933
9 0.673 0.967 0.277 1.917
10 0.679 0.982 0.236 1.897
11 0.680 0.982 0.237 1.898
12 0.665 0.963 0.340 1.968
13 0.672 0.958 0.316 1.946
14 0.672 0.964 0.276 1.912
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.238 1.896
17 1.245 2.955 0.011 4.210
18 1.233 2.981 0.004 4.218
19 1.245 2.945 0.010 4.200
20 1.248 2.936 0.011 4.195
21 1.246 2.959 0.010 4.215
22 1.230 2.989 0.004 4.223
23 1.241 2.956 0.010 4.206
24 1.245 2.943 0.010 4.198
25 0.976 2.184 0.006 3.166
26 0.961 2.236 0.014 3.211
27 0.964 2.229 0.014 3.208
28 0.974 2.195 0.006 3.175
29 0.960 2.244 0.014 3.217
30 0.962 2.234 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.165 0.002 0.000 0.167
38 0.163 0.002 0.000 0.165
39 0.164 0.002 0.000 0.166
40 0.154 0.006 0.000 0.161
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.81 3.03 91.94
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 350.232
User time (sec): 344.453
System time (sec): 5.779
Elapsed time (sec): 350.337
Maximum memory used (kb): 2969720.
Average memory used (kb): N/A
Minor page faults: 269839
Major page faults: 0
Voluntary context switches: 4500