./iterations/neb0_image08_iter27_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 02:15:06
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 0.371 0.581 0.411- 32 1.10 31 1.10 8 1.86 7 1.87
2 0.367 0.469 0.557- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.460 0.505 0.393- 37 1.08 39 1.09 38 1.10 8 1.89
4 0.622 0.612 0.351- 52 1.11 53 1.11 13 1.87 12 1.88
5 0.588 0.517 0.504- 57 1.10 56 1.10 55 1.11 12 1.88
6 0.632 0.717 0.506- 59 1.10 60 1.10 58 1.10 13 1.86
7 0.348 0.555 0.522- 17 1.66 18 1.66 1 1.87 2 1.87
8 0.432 0.590 0.407- 20 1.67 19 1.69 1 1.86 3 1.89
9 0.243 0.557 0.556- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.201 0.471 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.224 0.412 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.578 0.551 0.389- 22 1.64 21 1.66 5 1.88 4 1.88
13 0.614 0.700 0.388- 24 1.65 23 1.69 6 1.86 4 1.87
14 0.570 0.425 0.250- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.637 0.321 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.362 0.611 0.598- 33 0.98 7 1.66
18 0.293 0.553 0.515- 9 1.63 7 1.66
19 0.446 0.626 0.505- 40 0.97 8 1.69
20 0.445 0.643 0.325- 41 0.97 8 1.67
21 0.532 0.595 0.384- 54 0.99 12 1.66
22 0.577 0.486 0.322- 12 1.64 14 1.65
23 0.559 0.717 0.377- 61 0.97 13 1.69
24 0.641 0.750 0.318- 62 0.97 13 1.65
25 0.223 0.479 0.590- 9 1.75 10 1.75 11 1.76
26 0.218 0.433 0.405- 49 1.02 48 1.02 11 1.72
27 0.151 0.510 0.718- 51 1.02 50 1.02 10 1.73
28 0.583 0.346 0.292- 14 1.73 16 1.76 15 1.76
29 0.678 0.367 0.266- 69 1.02 70 1.02 16 1.72
30 0.515 0.247 0.229- 71 1.02 72 1.02 15 1.72
31 0.362 0.545 0.359- 1 1.10
32 0.356 0.630 0.394- 1 1.10
33 0.391 0.630 0.588- 17 0.98
34 0.359 0.431 0.507- 2 1.10
35 0.352 0.456 0.620- 2 1.10
36 0.404 0.468 0.567- 2 1.10
37 0.495 0.513 0.390- 3 1.08
38 0.450 0.482 0.329- 3 1.10
39 0.453 0.470 0.447- 3 1.09
40 0.477 0.640 0.513- 19 0.97
41 0.476 0.644 0.307- 20 0.97
42 0.241 0.602 0.636- 9 1.49
43 0.214 0.585 0.485- 9 1.49
44 0.194 0.398 0.712- 10 1.49
45 0.232 0.500 0.764- 10 1.49
46 0.267 0.375 0.521- 11 1.49
47 0.186 0.367 0.542- 11 1.49
48 0.245 0.447 0.369- 26 1.02
49 0.190 0.456 0.383- 26 1.02
50 0.150 0.560 0.733- 27 1.02
51 0.123 0.496 0.684- 27 1.02
52 0.656 0.594 0.369- 4 1.11
53 0.619 0.612 0.278- 4 1.11
54 0.537 0.644 0.380- 21 0.99
55 0.620 0.490 0.509- 5 1.11
56 0.561 0.482 0.523- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.626 0.770 0.524- 6 1.10
59 0.667 0.706 0.515- 6 1.10
60 0.613 0.686 0.553- 6 1.10
61 0.548 0.762 0.374- 23 0.97
62 0.659 0.785 0.343- 24 0.97
63 0.523 0.422 0.221- 14 1.49
64 0.600 0.440 0.172- 14 1.49
65 0.559 0.239 0.377- 15 1.49
66 0.502 0.328 0.359- 15 1.49
67 0.647 0.327 0.415- 16 1.49
68 0.641 0.249 0.289- 16 1.49
69 0.692 0.408 0.297- 29 1.02
70 0.681 0.370 0.199- 29 1.02
71 0.493 0.270 0.188- 30 1.02
72 0.533 0.211 0.195- 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)
0.370912870 0.581486260 0.411435370
0.367285770 0.469342950 0.556596060
0.459590630 0.504895960 0.392627310
0.622249610 0.612069160 0.351246280
0.587742330 0.516963980 0.504087920
0.631582290 0.717093880 0.505694900
0.348417550 0.554598660 0.521933600
0.432476430 0.589618850 0.407353540
0.243116700 0.557327250 0.556108440
0.200951390 0.470966390 0.697774680
0.223953740 0.411556770 0.515225100
0.578326310 0.551119760 0.389129490
0.614401360 0.700341770 0.388367810
0.570354530 0.424636770 0.249661290
0.539160360 0.289864750 0.315786260
0.637396270 0.320782420 0.317442130
0.361530060 0.611298920 0.597959180
0.293248890 0.552654750 0.514959870
0.446061060 0.625795540 0.505272370
0.444946570 0.642953110 0.325389160
0.531715190 0.595278390 0.384077490
0.577056640 0.485959240 0.322311470
0.559438450 0.716925980 0.376778630
0.641162950 0.749887420 0.318249770
0.223369290 0.479206250 0.590321830
0.217836370 0.432575850 0.404714780
0.150507580 0.509918080 0.718076250
0.582841920 0.346298470 0.292313530
0.678418120 0.367004340 0.266239150
0.515374820 0.246760800 0.228728480
0.361679710 0.545468760 0.359078070
0.355866300 0.629961540 0.394250830
0.391407960 0.629610840 0.588127260
0.358677370 0.430710280 0.507240790
0.351550460 0.455530540 0.620355710
0.403638520 0.468081950 0.566597250
0.495150850 0.513294870 0.390263110
0.450125960 0.482010780 0.328899840
0.452629510 0.470369910 0.447494080
0.476823400 0.639919550 0.512577140
0.476092800 0.643644040 0.307073890
0.241348340 0.601548780 0.636360040
0.214178460 0.585440780 0.484539010
0.194260810 0.397870530 0.712103590
0.232497960 0.500118560 0.763832750
0.267184810 0.374955210 0.521067410
0.186337410 0.366944510 0.541827610
0.244862330 0.447399750 0.368813450
0.189902000 0.456166780 0.382696880
0.149738870 0.559565380 0.732884560
0.122515020 0.496218210 0.684413560
0.656148110 0.594448830 0.369084070
0.619129320 0.612229510 0.277556940
0.536773330 0.644315370 0.379566340
0.619664620 0.489564590 0.508786310
0.560950010 0.481967260 0.523140730
0.588106310 0.557580270 0.553743050
0.626304670 0.769852510 0.523702370
0.667151080 0.705614330 0.514867600
0.612589910 0.686450840 0.553345890
0.548197110 0.762303270 0.373570430
0.659133830 0.785311260 0.343340750
0.522745680 0.422342190 0.220620920
0.599559720 0.440254540 0.171768420
0.559178610 0.239039570 0.376861540
0.502373620 0.327878000 0.358962550
0.646699470 0.326859390 0.414929380
0.641243580 0.249359490 0.289269430
0.691821450 0.407699910 0.296548490
0.681436180 0.369898560 0.198882000
0.493060000 0.269807340 0.187826610
0.532760850 0.211144970 0.194818790
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)
0.37091287 0.58148626 0.41143537
0.36728577 0.46934295 0.55659606
0.45959063 0.50489596 0.39262731
0.62224961 0.61206916 0.35124628
0.58774233 0.51696398 0.50408792
0.63158229 0.71709388 0.50569490
0.34841755 0.55459866 0.52193360
0.43247643 0.58961885 0.40735354
0.24311670 0.55732725 0.55610844
0.20095139 0.47096639 0.69777468
0.22395374 0.41155677 0.51522510
0.57832631 0.55111976 0.38912949
0.61440136 0.70034177 0.38836781
0.57035453 0.42463677 0.24966129
0.53916036 0.28986475 0.31578626
0.63739627 0.32078242 0.31744213
0.36153006 0.61129892 0.59795918
0.29324889 0.55265475 0.51495987
0.44606106 0.62579554 0.50527237
0.44494657 0.64295311 0.32538916
0.53171519 0.59527839 0.38407749
0.57705664 0.48595924 0.32231147
0.55943845 0.71692598 0.37677863
0.64116295 0.74988742 0.31824977
0.22336929 0.47920625 0.59032183
0.21783637 0.43257585 0.40471478
0.15050758 0.50991808 0.71807625
0.58284192 0.34629847 0.29231353
0.67841812 0.36700434 0.26623915
0.51537482 0.24676080 0.22872848
0.36167971 0.54546876 0.35907807
0.35586630 0.62996154 0.39425083
0.39140796 0.62961084 0.58812726
0.35867737 0.43071028 0.50724079
0.35155046 0.45553054 0.62035571
0.40363852 0.46808195 0.56659725
0.49515085 0.51329487 0.39026311
0.45012596 0.48201078 0.32889984
0.45262951 0.47036991 0.44749408
0.47682340 0.63991955 0.51257714
0.47609280 0.64364404 0.30707389
0.24134834 0.60154878 0.63636004
0.21417846 0.58544078 0.48453901
0.19426081 0.39787053 0.71210359
0.23249796 0.50011856 0.76383275
0.26718481 0.37495521 0.52106741
0.18633741 0.36694451 0.54182761
0.24486233 0.44739975 0.36881345
0.18990200 0.45616678 0.38269688
0.14973887 0.55956538 0.73288456
0.12251502 0.49621821 0.68441356
0.65614811 0.59444883 0.36908407
0.61912932 0.61222951 0.27755694
0.53677333 0.64431537 0.37956634
0.61966462 0.48956459 0.50878631
0.56095001 0.48196726 0.52314073
0.58810631 0.55758027 0.55374305
0.62630467 0.76985251 0.52370237
0.66715108 0.70561433 0.51486760
0.61258991 0.68645084 0.55334589
0.54819711 0.76230327 0.37357043
0.65913383 0.78531126 0.34334075
0.52274568 0.42234219 0.22062092
0.59955972 0.44025454 0.17176842
0.55917861 0.23903957 0.37686154
0.50237362 0.32787800 0.35896255
0.64669947 0.32685939 0.41492938
0.64124358 0.24935949 0.28926943
0.69182145 0.40769991 0.29654849
0.68143618 0.36989856 0.19888200
0.49306000 0.26980734 0.18782661
0.53276085 0.21114497 0.19481879
position of ions in cartesian coordinates (Angst):
11.12738610 11.62972520 6.17153055
11.01857310 9.38685900 8.34894090
13.78771890 10.09791920 5.88940965
18.66748830 12.24138320 5.26869420
17.63226990 10.33927960 7.56131880
18.94746870 14.34187760 7.58542350
10.45252650 11.09197320 7.82900400
12.97429290 11.79237700 6.11030310
7.29350100 11.14654500 8.34162660
6.02854170 9.41932780 10.46662020
6.71861220 8.23113540 7.72837650
17.34978930 11.02239520 5.83694235
18.43204080 14.00683540 5.82551715
17.11063590 8.49273540 3.74491935
16.17481080 5.79729500 4.73679390
19.12188810 6.41564840 4.76163195
10.84590180 12.22597840 8.96938770
8.79746670 11.05309500 7.72439805
13.38183180 12.51591080 7.57908555
13.34839710 12.85906220 4.88083740
15.95145570 11.90556780 5.76116235
17.31169920 9.71918480 4.83467205
16.78315350 14.33851960 5.65167945
19.23488850 14.99774840 4.77374655
6.70107870 9.58412500 8.85482745
6.53509110 8.65151700 6.07072170
4.51522740 10.19836160 10.77114375
17.48525760 6.92596940 4.38470295
20.35254360 7.34008680 3.99358725
15.46124460 4.93521600 3.43092720
10.85039130 10.90937520 5.38617105
10.67598900 12.59923080 5.91376245
11.74223880 12.59221680 8.82190890
10.76032110 8.61420560 7.60861185
10.54651380 9.11061080 9.30533565
12.10915560 9.36163900 8.49895875
14.85452550 10.26589740 5.85394665
13.50377880 9.64021560 4.93349760
13.57888530 9.40739820 6.71241120
14.30470200 12.79839100 7.68865710
14.28278400 12.87288080 4.60610835
7.24045020 12.03097560 9.54540060
6.42535380 11.70881560 7.26808515
5.82782430 7.95741060 10.68155385
6.97493880 10.00237120 11.45749125
8.01554430 7.49910420 7.81601115
5.59012230 7.33889020 8.12741415
7.34586990 8.94799500 5.53220175
5.69706000 9.12333560 5.74045320
4.49216610 11.19130760 10.99326840
3.67545060 9.92436420 10.26620340
19.68444330 11.88897660 5.53626105
18.57387960 12.24459020 4.16335410
16.10319990 12.88630740 5.69349510
18.58993860 9.79129180 7.63179465
16.82850030 9.63934520 7.84711095
17.64318930 11.15160540 8.30614575
18.78914010 15.39705020 7.85553555
20.01453240 14.11228660 7.72301400
18.37769730 13.72901680 8.30018835
16.44591330 15.24606540 5.60355645
19.77401490 15.70622520 5.15011125
15.68237040 8.44684380 3.30931380
17.98679160 8.80509080 2.57652630
16.77535830 4.78079140 5.65292310
15.07120860 6.55756000 5.38443825
19.40098410 6.53718780 6.22394070
19.23730740 4.98718980 4.33904145
20.75464350 8.15399820 4.44822735
20.44308540 7.39797120 2.98323000
14.79180000 5.39614680 2.81739915
15.98282550 4.22289940 2.92228185
--------------------------------------------------------------------------------------------------------
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 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2384
Maximum index for augmentation-charges 4252 (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) : 0.1630533E+04 (-0.4227033E+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 = 16656.33621805
-Hartree energ DENC = -22171.90871998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45271980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01745392
eigenvalues EBANDS = -924.21457140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1630.53305257 eV
energy without entropy = 1630.51559865 energy(sigma->0) = 1630.52723459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324728E+04 (-0.1245683E+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 = 16656.33621805
-Hartree energ DENC = -22171.90871998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45271980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00159752
eigenvalues EBANDS = -2248.92328933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.80528320 eV
energy without entropy = 305.80688071 energy(sigma->0) = 305.80581570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6597471E+03 (-0.6548893E+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 = 16656.33621805
-Hartree energ DENC = -22171.90871998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45271980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02560381
eigenvalues EBANDS = -2908.69758503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.94181119 eV
energy without entropy = -353.96741499 energy(sigma->0) = -353.95034579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7876003E+02 (-0.7845743E+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 = 16656.33621805
-Hartree energ DENC = -22171.90871998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45271980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03408184
eigenvalues EBANDS = -2987.46609035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.70183847 eV
energy without entropy = -432.73592030 energy(sigma->0) = -432.71319908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1795202E+01 (-0.1791907E+01)
number of electron 183.9999992 magnetization
augmentation part 8.2907782 magnetization
Broyden mixing:
rms(total) = 0.42545E+01 rms(broyden)= 0.42519E+01
rms(prec ) = 0.44139E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22171.90871998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45271980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03445079
eigenvalues EBANDS = -2989.26166157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49704073 eV
energy without entropy = -434.53149153 energy(sigma->0) = -434.50852433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4575925E+02 (-0.1475884E+02)
number of electron 183.9999997 magnetization
augmentation part 6.4168755 magnetization
Broyden mixing:
rms(total) = 0.20757E+01 rms(broyden)= 0.20750E+01
rms(prec ) = 0.21136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22595.84944796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.63123643
PAW double counting = 10117.24022797 -9971.74769054
entropy T*S EENTRO = 0.04309050
eigenvalues EBANDS = -2539.63313486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.73779483 eV
energy without entropy = -388.78088532 energy(sigma->0) = -388.75215833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3503840E+01 (-0.1245534E+01)
number of electron 183.9999998 magnetization
augmentation part 6.1187856 magnetization
Broyden mixing:
rms(total) = 0.10333E+01 rms(broyden)= 0.10330E+01
rms(prec ) = 0.10582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
1.2912 1.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22737.25690539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.85292304
PAW double counting = 15038.02543283 -14893.29001940
entropy T*S EENTRO = 0.04547355
eigenvalues EBANDS = -2402.18878266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23395440 eV
energy without entropy = -385.27942794 energy(sigma->0) = -385.24911225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1425211E+01 (-0.1942720E+00)
number of electron 183.9999998 magnetization
augmentation part 6.2148447 magnetization
Broyden mixing:
rms(total) = 0.42194E+00 rms(broyden)= 0.42188E+00
rms(prec ) = 0.44098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.2903 1.0804 1.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22809.39265726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.79156604
PAW double counting = 17235.87529592 -17091.35946306
entropy T*S EENTRO = 0.04204931
eigenvalues EBANDS = -2332.34345800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.80874341 eV
energy without entropy = -383.85079272 energy(sigma->0) = -383.82275985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5439439E+00 (-0.1066604E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1835819 magnetization
Broyden mixing:
rms(total) = 0.11970E+00 rms(broyden)= 0.11942E+00
rms(prec ) = 0.13904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.3226 1.0590 1.0590 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22893.67950718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02253378
PAW double counting = 18913.94843154 -18769.74787671
entropy T*S EENTRO = 0.03550023
eigenvalues EBANDS = -2251.42180480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26479948 eV
energy without entropy = -383.30029971 energy(sigma->0) = -383.27663289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6908860E-01 (-0.1744315E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1757609 magnetization
Broyden mixing:
rms(total) = 0.83386E-01 rms(broyden)= 0.83237E-01
rms(prec ) = 0.10026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
2.2832 1.2650 0.9607 0.9607 0.6857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22909.45280681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44185477
PAW double counting = 18980.36394066 -18836.13337119
entropy T*S EENTRO = 0.04400696
eigenvalues EBANDS = -2236.03725892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19571088 eV
energy without entropy = -383.23971785 energy(sigma->0) = -383.21037987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1887615E-01 (-0.1453798E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1740894 magnetization
Broyden mixing:
rms(total) = 0.62053E-01 rms(broyden)= 0.61969E-01
rms(prec ) = 0.77973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
2.1630 1.7571 1.0687 1.0687 0.6292 0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22921.17449737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63944949
PAW double counting = 18969.96573778 -18825.68519903
entropy T*S EENTRO = 0.04029362
eigenvalues EBANDS = -2224.54054285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17683473 eV
energy without entropy = -383.21712836 energy(sigma->0) = -383.19026594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2666624E-01 (-0.1551913E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1728338 magnetization
Broyden mixing:
rms(total) = 0.40394E-01 rms(broyden)= 0.40382E-01
rms(prec ) = 0.55576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
2.5244 2.5244 1.1047 1.1047 0.9592 0.6920 0.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22936.37029168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89861819
PAW double counting = 18959.90040109 -18815.56895803
entropy T*S EENTRO = 0.04276875
eigenvalues EBANDS = -2209.63063045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15016849 eV
energy without entropy = -383.19293724 energy(sigma->0) = -383.16442474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1204017E-01 (-0.1331762E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1690002 magnetization
Broyden mixing:
rms(total) = 0.82877E-01 rms(broyden)= 0.82636E-01
rms(prec ) = 0.94872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
2.5195 2.5195 1.1126 1.1126 0.9624 0.6410 0.6410 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22962.63853010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33768068
PAW double counting = 18949.61442223 -18805.22277395
entropy T*S EENTRO = 0.04351397
eigenvalues EBANDS = -2183.85036480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13812832 eV
energy without entropy = -383.18164230 energy(sigma->0) = -383.15263298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7823103E-02 (-0.4803974E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1688232 magnetization
Broyden mixing:
rms(total) = 0.31072E-01 rms(broyden)= 0.30925E-01
rms(prec ) = 0.39566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
2.7997 2.6347 1.1115 1.1115 0.9854 0.8922 0.5332 0.5332 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22964.04226232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35420284
PAW double counting = 18947.56206274 -18803.16918687
entropy T*S EENTRO = 0.04308540
eigenvalues EBANDS = -2182.45613065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13030522 eV
energy without entropy = -383.17339062 energy(sigma->0) = -383.14466702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5267649E-02 (-0.1706506E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1682706 magnetization
Broyden mixing:
rms(total) = 0.29986E-01 rms(broyden)= 0.29903E-01
rms(prec ) = 0.36130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
3.3660 2.4829 1.2422 1.1083 1.1083 0.8244 0.8244 0.5323 0.5323 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22974.44898369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47730756
PAW double counting = 18931.13647871 -18786.72736949
entropy T*S EENTRO = 0.04309753
eigenvalues EBANDS = -2172.19402713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13557287 eV
energy without entropy = -383.17867039 energy(sigma->0) = -383.14993871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.5621634E-02 (-0.2543849E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1682546 magnetization
Broyden mixing:
rms(total) = 0.26468E-01 rms(broyden)= 0.26268E-01
rms(prec ) = 0.30948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
3.4192 2.4918 1.2453 1.1646 1.1646 0.9872 0.7160 0.7160 0.5308 0.5308
0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22982.01807806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55382880
PAW double counting = 18919.59903292 -18775.18087366
entropy T*S EENTRO = 0.04563941
eigenvalues EBANDS = -2164.71866755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14119450 eV
energy without entropy = -383.18683391 energy(sigma->0) = -383.15640764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7458635E-02 (-0.4030673E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1671259 magnetization
Broyden mixing:
rms(total) = 0.19161E-01 rms(broyden)= 0.19155E-01
rms(prec ) = 0.22976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
4.0957 2.5055 1.8096 1.2793 1.0239 1.0239 0.7436 0.7436 0.7584 0.5744
0.5744 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22986.22708624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58176068
PAW double counting = 18915.88748291 -18771.47175699
entropy T*S EENTRO = 0.04564569
eigenvalues EBANDS = -2160.54262283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14865314 eV
energy without entropy = -383.19429883 energy(sigma->0) = -383.16386837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1170894E-01 (-0.4335325E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1663351 magnetization
Broyden mixing:
rms(total) = 0.70532E-02 rms(broyden)= 0.70195E-02
rms(prec ) = 0.94171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
5.1582 2.5693 2.4620 1.2032 0.9962 0.9962 0.9976 0.9976 0.7047 0.7047
0.5422 0.5422 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22994.31710881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62311646
PAW double counting = 18902.79939651 -18758.38041292
entropy T*S EENTRO = 0.04670076
eigenvalues EBANDS = -2152.50997772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16036208 eV
energy without entropy = -383.20706283 energy(sigma->0) = -383.17592900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8377568E-02 (-0.3412099E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1666874 magnetization
Broyden mixing:
rms(total) = 0.75114E-02 rms(broyden)= 0.74874E-02
rms(prec ) = 0.87888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
5.2255 2.5359 2.5359 1.1872 1.0094 1.0094 0.9653 0.9653 0.7337 0.7337
0.5456 0.5456 0.3620 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22998.52975579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63861321
PAW double counting = 18901.16768410 -18756.74912694
entropy T*S EENTRO = 0.04856181
eigenvalues EBANDS = -2148.32263968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16873964 eV
energy without entropy = -383.21730146 energy(sigma->0) = -383.18492692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3392911E-02 (-0.1009975E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1665499 magnetization
Broyden mixing:
rms(total) = 0.62613E-02 rms(broyden)= 0.62486E-02
rms(prec ) = 0.75264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
5.4034 2.6102 2.5267 1.2773 0.9556 0.9556 1.0382 1.0382 0.9125 0.9125
0.6712 0.6712 0.5494 0.5494 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22999.16035445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63624859
PAW double counting = 18904.82646170 -18760.40801152
entropy T*S EENTRO = 0.04997835
eigenvalues EBANDS = -2147.69437887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17213255 eV
energy without entropy = -383.22211091 energy(sigma->0) = -383.18879200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3078683E-02 (-0.2689848E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1665825 magnetization
Broyden mixing:
rms(total) = 0.53019E-02 rms(broyden)= 0.52972E-02
rms(prec ) = 0.66810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
5.4362 2.6172 2.5080 1.0227 1.0227 1.2594 1.0314 1.0314 0.9218 0.9218
0.6764 0.6764 0.5448 0.5448 0.3600 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23000.01582462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63456072
PAW double counting = 18908.10704013 -18763.68808757
entropy T*S EENTRO = 0.05142509
eigenvalues EBANDS = -2146.84224863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17521124 eV
energy without entropy = -383.22663633 energy(sigma->0) = -383.19235293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7301761E-03 (-0.1829055E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1666792 magnetization
Broyden mixing:
rms(total) = 0.53079E-02 rms(broyden)= 0.53063E-02
rms(prec ) = 0.67261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
5.4391 2.6262 2.4990 1.2601 1.0105 1.0105 1.0321 1.0321 0.9206 0.9206
0.6772 0.6772 0.5454 0.5454 0.3602 0.2367 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23000.20999994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63369047
PAW double counting = 18908.44636634 -18764.02721935
entropy T*S EENTRO = 0.05213477
eigenvalues EBANDS = -2146.64883735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17594141 eV
energy without entropy = -383.22807619 energy(sigma->0) = -383.19331967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3239556E-04 (-0.2349393E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1665772 magnetization
Broyden mixing:
rms(total) = 0.54214E-02 rms(broyden)= 0.54212E-02
rms(prec ) = 0.68334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
5.4532 2.6808 2.4678 1.0624 1.0624 1.2523 1.0388 1.0388 0.9140 0.9140
0.5388 0.6794 0.6794 0.5528 0.5528 0.4961 0.4961 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23000.23609186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63376245
PAW double counting = 18908.27554805 -18763.85639495
entropy T*S EENTRO = 0.05222765
eigenvalues EBANDS = -2146.62294880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17597381 eV
energy without entropy = -383.22820146 energy(sigma->0) = -383.19338302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1046773E-03 (-0.5338237E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1664388 magnetization
Broyden mixing:
rms(total) = 0.54465E-02 rms(broyden)= 0.54462E-02
rms(prec ) = 0.67914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
5.9295 4.3516 2.8333 2.4034 1.3318 1.3318 1.4059 1.1127 1.1127 0.7676
0.7676 0.7826 0.7881 0.7881 0.6192 0.6192 0.5545 0.5545 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23000.26133953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63464076
PAW double counting = 18908.13118139 -18763.71272542
entropy T*S EENTRO = 0.05202801
eigenvalues EBANDS = -2146.59778735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17607849 eV
energy without entropy = -383.22810650 energy(sigma->0) = -383.19342116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6613054E-03 (-0.1339436E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1655009 magnetization
Broyden mixing:
rms(total) = 0.11634E-01 rms(broyden)= 0.11613E-01
rms(prec ) = 0.12152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
6.1009 5.3199 2.8304 2.4019 1.2656 1.2656 1.4218 1.1038 1.1038 0.6299
0.6299 0.7794 0.7794 0.7869 0.7869 0.7197 0.7197 0.5537 0.5537 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22999.72058774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64050768
PAW double counting = 18906.08671076 -18761.67297535
entropy T*S EENTRO = 0.04663160
eigenvalues EBANDS = -2147.13362777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17541718 eV
energy without entropy = -383.22204878 energy(sigma->0) = -383.19096105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1084370E-03 (-0.1428681E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1657608 magnetization
Broyden mixing:
rms(total) = 0.97290E-02 rms(broyden)= 0.97250E-02
rms(prec ) = 0.10290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
6.2059 6.1561 2.8782 2.3878 1.2785 1.2785 1.3960 1.0991 1.0991 0.6460
0.6460 0.7915 0.7915 0.7483 0.7483 0.6542 0.6542 0.5531 0.5531 0.3605
0.6162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22999.43805903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63544933
PAW double counting = 18906.27611710 -18761.85992946
entropy T*S EENTRO = 0.04493682
eigenvalues EBANDS = -2147.41196401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17552562 eV
energy without entropy = -383.22046244 energy(sigma->0) = -383.19050456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.2126928E-05 (-0.2948767E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1657749 magnetization
Broyden mixing:
rms(total) = 0.94414E-02 rms(broyden)= 0.94397E-02
rms(prec ) = 0.10036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
6.7194 6.1548 2.8968 2.3936 1.3947 1.2917 1.2917 1.0998 1.0998 0.6283
0.6283 0.7903 0.7903 0.7353 0.7353 0.3604 0.5576 0.5576 0.5585 0.5585
0.5583 0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22999.21206116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63449666
PAW double counting = 18905.66251218 -18761.24657228
entropy T*S EENTRO = 0.04408325
eigenvalues EBANDS = -2147.63590578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17552349 eV
energy without entropy = -383.21960674 energy(sigma->0) = -383.19021791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3264967E-04 (-0.4366305E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1657801 magnetization
Broyden mixing:
rms(total) = 0.95964E-02 rms(broyden)= 0.95962E-02
rms(prec ) = 0.10193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
6.1701 3.1606 3.1606 2.9027 2.4011 1.4079 1.1510 1.1510 1.1142 1.1142
0.7643 0.7643 0.7705 0.7705 0.7520 0.7520 0.7630 0.7630 0.7492 0.5541
0.5541 0.3604 0.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -22999.11592912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63461617
PAW double counting = 18905.75297035 -18761.33740829
entropy T*S EENTRO = 0.04371231
eigenvalues EBANDS = -2147.73144120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17555614 eV
energy without entropy = -383.21926845 energy(sigma->0) = -383.19012691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9295019E-03 (-0.1667621E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1665841 magnetization
Broyden mixing:
rms(total) = 0.72858E-02 rms(broyden)= 0.72499E-02
rms(prec ) = 0.83708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
6.1646 5.5041 5.5041 2.8538 2.4063 1.4193 1.2271 1.2271 1.0893 1.0893
0.7175 0.7175 0.8800 0.8800 0.8002 0.8002 0.7357 0.7357 0.5542 0.5542
0.6526 0.6526 0.3605 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23000.58889241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63200445
PAW double counting = 18907.84420616 -18763.42502586
entropy T*S EENTRO = 0.05031170
eigenvalues EBANDS = -2146.26701333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17648564 eV
energy without entropy = -383.22679735 energy(sigma->0) = -383.19325621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.5742724E-03 (-0.5473813E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1668009 magnetization
Broyden mixing:
rms(total) = 0.10165E-01 rms(broyden)= 0.10127E-01
rms(prec ) = 0.11235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
6.1564 5.6846 5.6846 2.8496 2.4071 1.4347 1.2404 1.2404 1.0856 1.0856
0.7104 0.7104 0.8781 0.8781 0.7964 0.7964 0.7282 0.7282 0.6424 0.6424
0.5542 0.5542 0.3605 0.3655 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23002.12850511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63773114
PAW double counting = 18908.64886431 -18764.23033692
entropy T*S EENTRO = 0.05683477
eigenvalues EBANDS = -2144.73842319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17591137 eV
energy without entropy = -383.23274614 energy(sigma->0) = -383.19485629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3680804E-04 (-0.2924379E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1664081 magnetization
Broyden mixing:
rms(total) = 0.63607E-02 rms(broyden)= 0.63559E-02
rms(prec ) = 0.72355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
6.1573 5.4978 5.4978 2.8698 2.4048 1.4368 1.2123 1.2123 1.0891 1.0891
0.7381 0.7381 0.8548 0.8548 0.7715 0.7715 0.7438 0.7438 0.6925 0.6925
0.5541 0.5541 0.3604 0.3732 0.2589 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23002.40363538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63894151
PAW double counting = 18908.74412773 -18764.32586203
entropy T*S EENTRO = 0.05739763
eigenvalues EBANDS = -2144.46484127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17594818 eV
energy without entropy = -383.23334581 energy(sigma->0) = -383.19508072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7533303E-03 (-0.3376913E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1665734 magnetization
Broyden mixing:
rms(total) = 0.67816E-02 rms(broyden)= 0.67804E-02
rms(prec ) = 0.78518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
6.1604 5.5882 5.5882 2.8698 2.4055 1.4356 1.2095 1.2095 1.0892 1.0892
0.7447 0.7447 0.8581 0.8581 0.7768 0.7768 0.7408 0.7408 0.6874 0.6874
0.5541 0.5541 0.3303 0.3303 0.3605 0.3707 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23002.15887753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63317084
PAW double counting = 18908.63336985 -18764.21297494
entropy T*S EENTRO = 0.05704075
eigenvalues EBANDS = -2144.70635412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17670151 eV
energy without entropy = -383.23374226 energy(sigma->0) = -383.19571509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1374930E-03 (-0.8171318E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1668471 magnetization
Broyden mixing:
rms(total) = 0.72029E-02 rms(broyden)= 0.72012E-02
rms(prec ) = 0.77862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
6.4942 3.7644 3.7644 2.9730 2.4324 1.5823 1.5823 1.2952 1.2952 1.1679
1.0979 1.0979 0.9269 0.9269 0.5990 0.5990 0.7607 0.7607 0.6429 0.6429
0.6827 0.6827 0.5539 0.5539 0.5355 0.5355 0.3604 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23002.64816918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63166487
PAW double counting = 18908.08423958 -18763.66185543
entropy T*S EENTRO = 0.05779963
eigenvalues EBANDS = -2144.21816712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17656402 eV
energy without entropy = -383.23436364 energy(sigma->0) = -383.19583056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5847854E-02 (-0.4851273E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1681518 magnetization
Broyden mixing:
rms(total) = 0.16005E-01 rms(broyden)= 0.16001E-01
rms(prec ) = 0.16850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
6.6737 3.4881 3.4881 2.9628 2.4445 1.7308 1.7308 1.4346 1.4346 1.1024
1.1024 1.0790 0.9111 0.9111 0.6521 0.6521 0.7348 0.7348 0.7077 0.7077
0.6731 0.6731 0.5537 0.5537 0.5615 0.5615 0.3604 0.3845 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23001.98129870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60784594
PAW double counting = 18911.06375447 -18766.63207989
entropy T*S EENTRO = 0.05604920
eigenvalues EBANDS = -2144.87460653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18241187 eV
energy without entropy = -383.23846107 energy(sigma->0) = -383.20109494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1020472E-02 (-0.1209648E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1675835 magnetization
Broyden mixing:
rms(total) = 0.14950E-01 rms(broyden)= 0.14948E-01
rms(prec ) = 0.15814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
6.6788 3.5010 3.5010 2.9698 2.4452 1.7257 1.7257 1.4246 1.4246 1.0912
1.0912 1.0890 0.9232 0.9232 0.6593 0.6593 0.7245 0.7245 0.7258 0.7258
0.6671 0.6671 0.5537 0.5537 0.5538 0.5538 0.3604 0.3843 0.1898 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23001.78282376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61015766
PAW double counting = 18911.75025381 -18767.32074420
entropy T*S EENTRO = 0.05452384
eigenvalues EBANDS = -2145.07272334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18343234 eV
energy without entropy = -383.23795618 energy(sigma->0) = -383.20160696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4712922E-05 (-0.1519378E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1675555 magnetization
Broyden mixing:
rms(total) = 0.15057E-01 rms(broyden)= 0.15057E-01
rms(prec ) = 0.15919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
6.8718 3.5670 3.5670 2.9763 2.3841 1.6419 1.6419 1.4760 1.4760 1.1921
1.0474 1.0474 0.9739 0.9739 0.7826 0.7826 0.5580 0.5580 0.7002 0.7002
0.7365 0.7365 0.6622 0.6622 0.5536 0.5536 0.5126 0.5126 0.3604 0.3800
0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23001.79827937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61167344
PAW double counting = 18911.69190416 -18767.26348059
entropy T*S EENTRO = 0.05455476
eigenvalues EBANDS = -2145.05772366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18342763 eV
energy without entropy = -383.23798239 energy(sigma->0) = -383.20161255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8306687E-03 (-0.8505607E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1673673 magnetization
Broyden mixing:
rms(total) = 0.13037E-01 rms(broyden)= 0.13037E-01
rms(prec ) = 0.13925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
7.3461 4.2415 4.2415 3.8763 2.3788 2.3788 1.3978 1.3978 1.5390 1.5390
1.3961 1.0517 1.0517 0.5707 0.5707 0.8439 0.8439 0.6698 0.6698 0.7795
0.7795 0.8081 0.7667 0.7667 0.5550 0.5550 0.5434 0.5434 0.3604 0.4507
0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23001.72876859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60979577
PAW double counting = 18909.99849304 -18765.57078998
entropy T*S EENTRO = 0.05404383
eigenvalues EBANDS = -2145.12495601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18425830 eV
energy without entropy = -383.23830213 energy(sigma->0) = -383.20227291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1703815E-02 (-0.4690741E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1665676 magnetization
Broyden mixing:
rms(total) = 0.10646E-01 rms(broyden)= 0.10644E-01
rms(prec ) = 0.11664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
7.3868 4.2525 4.2525 3.9045 2.3919 2.3919 1.4119 1.4119 1.5171 1.5171
1.4147 1.0737 1.0737 0.5691 0.5691 0.8328 0.8328 0.6719 0.6719 0.7775
0.7775 0.8381 0.7687 0.7687 0.5543 0.5543 0.5624 0.5624 0.4078 0.4078
0.3604 0.3767 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23001.97029654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61011410
PAW double counting = 18908.45202170 -18764.02811776
entropy T*S EENTRO = 0.05452110
eigenvalues EBANDS = -2144.88212836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18596211 eV
energy without entropy = -383.24048321 energy(sigma->0) = -383.20413581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1060383E-03 (-0.1524633E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1665070 magnetization
Broyden mixing:
rms(total) = 0.11853E-01 rms(broyden)= 0.11852E-01
rms(prec ) = 0.12915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
7.3816 4.2595 4.2595 3.9167 2.3916 2.3916 1.4096 1.4096 1.5102 1.5102
1.4173 1.0763 1.0763 0.5687 0.5687 0.8297 0.8297 0.6702 0.6702 0.7794
0.7794 0.8386 0.7678 0.7678 0.5542 0.5542 0.5634 0.5634 0.2952 0.2952
0.3604 0.3905 0.3529 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23002.23012082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61026026
PAW double counting = 18908.32307830 -18763.89911328
entropy T*S EENTRO = 0.05579666
eigenvalues EBANDS = -2144.62368084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18585607 eV
energy without entropy = -383.24165274 energy(sigma->0) = -383.20445496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2848633E-04 (-0.7072010E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1664422 magnetization
Broyden mixing:
rms(total) = 0.11570E-01 rms(broyden)= 0.11570E-01
rms(prec ) = 0.12620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
7.3833 4.2607 4.2607 3.9244 2.3885 2.3885 1.4095 1.4095 1.5065 1.5065
1.4161 1.0783 1.0783 0.8274 0.8274 0.8405 0.7797 0.7797 0.7673 0.7673
0.6706 0.6706 0.5689 0.5689 0.5542 0.5542 0.5650 0.5650 0.3604 0.1407
0.1407 0.3865 0.3587 0.3587 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23002.26326911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61019775
PAW double counting = 18908.23468252 -18763.81069106
entropy T*S EENTRO = 0.05598631
eigenvalues EBANDS = -2144.59065764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18582759 eV
energy without entropy = -383.24181390 energy(sigma->0) = -383.20448969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1210878E-05 (-0.2452976E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1664422 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16656.33621805
-Hartree energ DENC = -23002.25993045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61021721
PAW double counting = 18908.24065255 -18763.81668144
entropy T*S EENTRO = 0.05596800
eigenvalues EBANDS = -2144.59397589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18582638 eV
energy without entropy = -383.24179437 energy(sigma->0) = -383.20448238
--------------------------------------------------------------------------------------------------------
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 -57.0698 2 -57.1820 3 -57.0606 4 -58.0388 5 -57.8639
6 -58.3964 7 -92.8003 8 -92.8675 9 -93.0928 10 -92.9628
11 -92.9324 12 -93.5831 13 -94.0210 14 -93.4164 15 -93.0239
16 -93.1222 17 -79.0855 18 -79.6434 19 -79.8130 20 -79.4790
21 -79.9600 22 -80.1016 23 -81.1307 24 -80.6579 25 -72.1197
26 -72.3253 27 -72.4916 28 -72.1570 29 -72.6097 30 -72.3799
31 -41.2343 32 -41.1400 33 -43.1859 34 -40.9909 35 -40.9556
36 -41.0099 37 -41.0320 38 -40.9923 39 -41.0187 40 -44.1646
41 -43.8118 42 -39.8739 43 -39.7809 44 -39.9807 45 -39.9747
46 -39.8986 47 -39.9546 48 -43.0177 49 -43.0515 50 -43.1683
51 -43.1903 52 -42.0658 53 -42.0389 54 -43.8265 55 -41.6056
56 -41.5561 57 -41.6626 58 -42.2184 59 -42.1895 60 -42.1720
61 -45.4074 62 -45.1034 63 -40.1501 64 -40.0940 65 -40.0897
66 -40.0660 67 -40.0617 68 -40.0632 69 -43.3624 70 -43.3248
71 -43.0916 72 -43.1046
E-fermi : -5.3403 XC(G=0): -1.0684 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6568 2.00000
2 -25.0091 2.00000
3 -24.5470 2.00000
4 -24.2899 2.00000
5 -23.9814 2.00000
6 -23.8967 2.00000
7 -23.7049 2.00000
8 -23.3493 2.00000
9 -20.7857 2.00000
10 -20.6565 2.00000
11 -20.5224 2.00000
12 -20.4739 2.00000
13 -19.7838 2.00000
14 -19.6751 2.00000
15 -17.6638 2.00000
16 -17.1152 2.00000
17 -16.7229 2.00000
18 -16.6816 2.00000
19 -16.1733 2.00000
20 -15.8823 2.00000
21 -14.3336 2.00000
22 -13.8394 2.00000
23 -13.4626 2.00000
24 -13.2449 2.00000
25 -12.9849 2.00000
26 -12.8974 2.00000
27 -12.7436 2.00000
28 -12.6279 2.00000
29 -12.2034 2.00000
30 -12.1468 2.00000
31 -11.7630 2.00000
32 -11.7234 2.00000
33 -11.5936 2.00000
34 -11.5173 2.00000
35 -11.4393 2.00000
36 -11.4159 2.00000
37 -10.9658 2.00000
38 -10.6182 2.00000
39 -10.4730 2.00000
40 -10.4228 2.00000
41 -10.2722 2.00000
42 -10.1773 2.00000
43 -9.8752 2.00000
44 -9.8105 2.00000
45 -9.7423 2.00000
46 -9.7000 2.00000
47 -9.6221 2.00000
48 -9.5738 2.00000
49 -9.4892 2.00000
50 -9.4501 2.00000
51 -9.2866 2.00000
52 -9.2082 2.00000
53 -9.1640 2.00000
54 -9.0503 2.00000
55 -8.9267 2.00000
56 -8.8604 2.00000
57 -8.7804 2.00000
58 -8.7680 2.00000
59 -8.5737 2.00000
60 -8.5500 2.00000
61 -8.5176 2.00000
62 -8.4911 2.00000
63 -8.4490 2.00000
64 -8.3329 2.00000
65 -8.2284 2.00000
66 -8.1734 2.00000
67 -8.0050 2.00000
68 -7.8274 2.00000
69 -7.7949 2.00000
70 -7.6490 2.00000
71 -7.5777 2.00000
72 -7.4585 2.00000
73 -7.4246 2.00000
74 -7.3162 2.00000
75 -7.2856 2.00000
76 -7.2489 2.00000
77 -7.1724 2.00000
78 -7.1192 2.00000
79 -6.9983 2.00000
80 -6.8629 2.00000
81 -6.7216 2.00000
82 -6.5288 2.00000
83 -6.4010 2.00000
84 -6.3644 2.00000
85 -6.2335 2.00000
86 -6.2109 2.00000
87 -6.1225 2.00000
88 -5.7486 2.01394
89 -5.6268 2.06102
90 -5.5435 2.05345
91 -5.5210 2.02403
92 -5.4620 1.84756
93 -1.1183 -0.00000
94 -0.5941 -0.00000
95 -0.4382 -0.00000
96 -0.3734 -0.00000
97 -0.3217 -0.00000
98 -0.2207 -0.00000
99 -0.1164 -0.00000
100 0.0982 0.00000
101 0.1266 0.00000
102 0.1421 0.00000
103 0.1892 0.00000
104 0.2746 0.00000
105 0.3183 0.00000
106 0.3646 0.00000
107 0.4236 0.00000
108 0.4411 0.00000
109 0.4965 0.00000
110 0.5262 0.00000
111 0.5472 0.00000
112 0.5852 0.00000
113 0.6017 0.00000
114 0.6279 0.00000
115 0.6904 0.00000
116 0.7093 0.00000
117 0.7188 0.00000
118 0.7628 0.00000
119 0.8094 0.00000
120 0.8455 0.00000
121 0.8714 0.00000
122 0.8824 0.00000
123 0.9266 0.00000
124 0.9577 0.00000
125 0.9735 0.00000
126 1.0077 0.00000
127 1.0288 0.00000
128 1.0627 0.00000
129 1.0696 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
10.149 13.495 0.000 -0.003 -0.001 -0.001 0.009 0.004
13.495 17.943 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.000 0.001 -4.289 -0.002 0.002 8.393 0.004 -0.003
-0.003 -0.004 -0.002 -4.285 -0.002 0.004 8.384 0.004
-0.001 -0.002 0.002 -0.002 -4.282 -0.003 0.004 8.380
-0.001 -0.002 8.393 0.004 -0.003 -18.556 -0.008 0.005
0.009 0.012 0.004 8.384 0.004 -0.008 -18.540 -0.007
0.004 0.006 -0.003 0.004 8.380 0.005 -0.007 -18.531
total augmentation occupancy for first ion, spin component: 1
7.349 -3.127 0.050 -0.170 -0.088 0.007 -0.026 -0.014
-3.127 1.356 -0.035 0.136 0.069 -0.003 0.015 0.007
0.050 -0.035 1.602 -0.005 -0.001 0.141 0.004 -0.003
-0.170 0.136 -0.005 1.607 -0.017 0.004 0.131 0.003
-0.088 0.069 -0.001 -0.017 1.615 -0.003 0.003 0.126
0.007 -0.003 0.141 0.004 -0.003 0.012 0.001 -0.001
-0.026 0.015 0.004 0.131 0.003 0.001 0.011 0.000
-0.014 0.007 -0.003 0.003 0.126 -0.001 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4437.68357 6091.00449 6127.63584 1465.31828 989.84170 -2212.09361
Hartree 6183.67763 8147.38461 8674.09160 1204.27413 821.11178 -2027.23107
E(xc) -723.25455 -723.93746 -725.33585 0.78894 0.39885 -0.21671
Local -12556.17932-16215.19293-16837.00322 -2642.37684 -1783.35367 4243.15130
n-local -66.69204 -62.33418 -66.73311 0.04124 0.41766 0.45903
augment 8.42407 9.71315 13.55637 -1.36128 -1.12369 -0.04514
Kinetic 2696.67365 2728.59737 2789.38634 -23.49330 -27.71995 -4.44716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9042544 -12.0021965 -11.6392768 3.1911771 -0.4273127 -0.4233632
in kB -1.2290933 -2.1366275 -2.0720206 0.5680924 -0.0760701 -0.0753670
external PRESSURE = -1.8125805 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
-----------------------------------------------------------------------------------------------
0.125E+03 -.396E+02 0.114E+03 -.124E+03 0.391E+02 -.111E+03 -.136E+01 0.458E+00 -.293E+01 -.198E-01 0.193E-01 -.117E+00
0.655E+01 0.154E+03 -.804E+02 -.766E+01 -.151E+03 0.794E+02 0.110E+01 -.300E+01 0.949E+00 -.985E-02 -.145E+00 0.483E-01
0.518E+02 0.135E+03 0.316E+02 -.529E+02 -.133E+03 -.311E+02 0.574E+00 -.235E+01 -.446E+00 0.592E-01 -.667E-01 -.317E-01
-.206E+03 -.116E+02 0.568E+02 0.203E+03 0.114E+02 -.545E+02 0.235E+01 0.124E+00 -.224E+01 0.140E-01 -.169E-02 -.331E-02
-.115E+03 0.663E+02 -.176E+03 0.114E+03 -.655E+02 0.173E+03 0.576E+00 -.697E+00 0.281E+01 0.240E-01 -.118E-01 0.201E-02
-.135E+03 -.982E+02 -.142E+03 0.134E+03 0.976E+02 0.139E+03 0.972E+00 0.650E+00 0.255E+01 0.149E-01 0.473E-02 0.121E-02
0.416E+02 0.240E+02 -.472E+01 -.375E+02 -.250E+02 0.417E+01 -.406E+01 0.997E+00 0.537E+00 -.918E-01 -.419E-01 0.126E-01
0.776E+02 0.101E+02 0.490E+02 -.795E+02 -.131E+02 -.500E+02 0.206E+01 0.279E+01 0.926E+00 0.830E-01 0.148E-01 -.370E-01
0.179E+03 -.140E+03 -.241E+02 -.180E+03 0.143E+03 0.247E+02 0.176E+01 -.220E+01 -.660E+00 -.126E+00 -.103E+00 0.377E-01
0.645E+02 0.701E+02 -.137E+03 -.640E+02 -.711E+02 0.140E+03 -.433E+00 0.947E+00 -.226E+01 -.561E-01 0.308E-01 -.655E-01
0.932E+02 0.178E+03 0.798E+00 -.930E+02 -.180E+03 -.184E+01 -.109E+00 0.215E+01 0.102E+01 -.463E-01 0.579E-01 0.180E-01
-.142E+03 0.175E+02 -.440E+02 0.144E+03 -.154E+02 0.470E+02 -.157E+01 -.244E+01 -.289E+01 0.211E-01 -.808E-02 -.671E-02
-.144E+03 -.761E+02 -.327E+02 0.147E+03 0.749E+02 0.349E+02 -.323E+01 0.116E+01 -.220E+01 0.133E-01 0.401E-02 -.206E-02
-.103E+02 0.452E+02 0.185E+03 0.904E+01 -.469E+02 -.189E+03 0.133E+01 0.177E+01 0.397E+01 0.643E-02 -.269E-01 -.389E-02
0.383E+02 0.135E+03 -.698E+02 -.401E+02 -.136E+03 0.714E+02 0.182E+01 0.120E+01 -.158E+01 -.630E-02 -.244E-01 -.405E-01
-.142E+03 0.157E+03 -.507E+02 0.144E+03 -.158E+03 0.517E+02 -.169E+01 0.995E+00 -.984E+00 -.158E-01 -.413E-02 -.453E-02
0.950E+02 -.207E+03 -.281E+03 -.121E+03 0.215E+03 0.308E+03 0.265E+02 -.744E+01 -.268E+02 -.491E-01 0.982E-01 0.131E+00
0.176E+03 -.674E+02 0.646E+02 -.176E+03 0.655E+02 -.792E+02 0.237E+00 0.191E+01 0.146E+02 -.291E+00 -.107E+00 0.229E-01
0.768E+01 -.184E+03 -.236E+03 -.372E+02 0.185E+03 0.255E+03 0.293E+02 -.141E+01 -.189E+02 0.134E+00 0.603E-01 0.313E-01
0.146E+03 -.243E+03 0.266E+03 -.177E+03 0.262E+03 -.277E+03 0.310E+02 -.190E+02 0.113E+02 0.785E-01 0.654E-01 -.755E-01
0.299E+02 -.440E+02 0.217E+02 -.598E+02 0.269E+02 -.205E+02 0.299E+02 0.173E+02 -.115E+01 0.700E-01 0.116E-02 -.177E-01
-.125E+03 0.809E+02 0.101E+03 0.129E+03 -.831E+02 -.991E+02 -.337E+01 0.228E+01 -.162E+01 0.295E-01 -.342E-01 -.131E-01
0.543E+02 -.272E+03 0.374E+02 -.662E+02 0.245E+03 -.391E+02 0.120E+02 0.274E+02 0.176E+01 0.351E-01 0.185E-01 -.874E-02
-.236E+03 -.216E+03 0.195E+03 0.229E+03 0.205E+03 -.231E+03 0.676E+01 0.110E+02 0.363E+02 0.193E-01 0.108E-01 -.132E-02
0.136E+03 0.511E+02 -.537E+02 -.135E+03 -.520E+02 0.541E+02 -.749E+00 0.861E+00 -.365E+00 -.118E+00 -.264E-01 -.206E-02
0.149E+03 0.103E+03 0.161E+03 -.150E+03 -.118E+03 -.160E+03 0.131E+01 0.150E+02 -.135E+01 -.407E-01 -.264E-01 0.550E-01
0.197E+03 -.208E+02 -.108E+03 -.193E+03 0.119E+02 0.120E+03 -.410E+01 0.904E+01 -.114E+02 0.277E-01 -.329E-01 -.153E-01
-.614E+02 0.135E+03 0.322E+02 0.615E+02 -.135E+03 -.328E+02 -.164E+00 0.973E+00 0.718E+00 -.176E-01 -.294E-01 -.215E-01
-.253E+03 0.631E+02 0.567E+02 0.256E+03 -.744E+02 -.516E+02 -.306E+01 0.113E+02 -.514E+01 -.466E-02 -.607E-02 -.292E-02
0.756E+02 0.175E+03 0.780E+02 -.811E+02 -.179E+03 -.651E+02 0.551E+01 0.437E+01 -.130E+02 -.236E-02 -.785E-02 0.993E-02
0.427E+02 0.353E+02 0.712E+02 -.441E+02 -.387E+02 -.750E+02 0.136E+01 0.343E+01 0.380E+01 -.185E-01 -.266E-01 -.439E-01
0.546E+02 -.731E+02 0.392E+02 -.568E+02 0.779E+02 -.404E+02 0.219E+01 -.471E+01 0.129E+01 -.235E-01 0.387E-01 -.270E-01
-.583E+02 -.650E+02 -.354E+02 0.656E+02 0.681E+02 0.344E+02 -.736E+01 -.314E+01 0.105E+01 0.419E-01 0.287E-01 0.108E-01
0.169E+02 0.758E+02 0.276E+02 -.181E+02 -.795E+02 -.312E+02 0.125E+01 0.380E+01 0.358E+01 -.146E-01 -.385E-01 -.138E-01
0.208E+02 0.451E+02 -.710E+02 -.231E+02 -.464E+02 0.756E+02 0.228E+01 0.137E+01 -.466E+01 -.209E-01 -.256E-01 0.307E-01
-.480E+02 0.371E+02 -.351E+02 0.532E+02 -.373E+02 0.358E+02 -.530E+01 0.154E+00 -.768E+00 0.293E-01 -.226E-01 0.120E-01
-.271E+02 0.292E+02 0.178E+01 0.329E+02 -.285E+02 -.200E+01 -.564E+01 -.101E+01 0.228E+00 0.177E-01 -.765E-02 -.489E-02
0.304E+02 0.488E+02 0.659E+02 -.319E+02 -.512E+02 -.706E+02 0.132E+01 0.227E+01 0.472E+01 0.639E-02 -.154E-01 -.151E-01
0.118E+02 0.675E+02 -.421E+02 -.130E+02 -.710E+02 0.462E+02 0.975E+00 0.346E+01 -.409E+01 0.115E-01 -.191E-01 0.768E-03
-.782E+02 -.550E+02 -.522E+02 0.859E+02 0.573E+02 0.532E+02 -.779E+01 -.247E+01 -.110E+01 0.199E-01 0.787E-02 0.377E-02
-.574E+02 -.366E+02 0.699E+02 0.650E+02 0.366E+02 -.723E+02 -.779E+01 -.237E+00 0.246E+01 0.121E-01 0.502E-02 -.955E-02
0.273E+02 -.499E+02 -.383E+02 -.274E+02 0.518E+02 0.408E+02 0.531E-01 -.186E+01 -.246E+01 -.219E-01 -.156E-01 0.291E-02
0.552E+02 -.404E+02 0.318E+02 -.570E+02 0.416E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 -.133E-01 -.165E-01 0.703E-02
0.235E+02 0.526E+02 -.279E+02 -.240E+02 -.557E+02 0.284E+02 0.421E+00 0.304E+01 -.492E+00 -.558E-02 0.171E-01 -.957E-02
-.605E+01 -.659E+01 -.516E+02 0.807E+01 0.780E+01 0.537E+02 -.199E+01 -.120E+01 -.209E+01 -.203E-01 -.437E-02 -.115E-01
-.107E+02 0.554E+02 -.224E+01 0.134E+02 -.570E+02 0.244E+01 -.268E+01 0.153E+01 -.188E+00 -.217E-01 0.578E-02 -.102E-02
0.491E+02 0.504E+02 -.475E+01 -.514E+02 -.522E+02 0.556E+01 0.230E+01 0.188E+01 -.802E+00 0.441E-02 0.167E-01 -.728E-03
-.292E+02 -.328E+01 0.685E+02 0.350E+02 0.529E+01 -.724E+02 -.574E+01 -.201E+01 0.386E+01 -.288E-01 -.117E-01 0.167E-01
0.893E+02 -.228E+02 0.490E+02 -.953E+02 0.261E+02 -.514E+02 0.596E+01 -.326E+01 0.239E+01 0.148E-01 -.132E-01 0.157E-01
0.344E+02 -.795E+02 -.319E+02 -.345E+02 0.866E+02 0.336E+02 0.166E+00 -.699E+01 -.168E+01 0.233E-02 -.410E-01 -.107E-01
0.939E+02 0.171E+02 0.232E+02 -.100E+03 -.191E+02 -.267E+02 0.597E+01 0.199E+01 0.348E+01 0.354E-01 0.689E-02 0.150E-01
-.100E+03 0.157E+02 -.625E+01 0.105E+03 -.173E+02 0.734E+01 -.477E+01 0.170E+01 -.123E+01 0.255E-02 -.386E-03 -.287E-03
-.373E+02 -.715E+01 0.844E+02 0.371E+02 0.716E+01 -.895E+02 0.412E+00 0.200E-01 0.522E+01 0.284E-02 -.462E-03 -.149E-02
0.842E+00 -.808E+02 0.104E+02 0.352E-01 0.880E+02 -.109E+02 -.849E+00 -.726E+01 0.494E+00 0.801E-02 0.275E-03 -.215E-02
-.777E+02 0.401E+02 -.397E+02 0.821E+02 -.427E+02 0.401E+02 -.457E+01 0.267E+01 -.386E+00 0.320E-02 -.207E-02 0.425E-03
0.177E+02 0.534E+02 -.559E+02 -.216E+02 -.568E+02 0.572E+02 0.389E+01 0.342E+01 -.142E+01 0.608E-02 -.427E-02 0.751E-03
-.258E+02 -.271E+02 -.783E+02 0.258E+02 0.309E+02 0.819E+02 -.332E-01 -.388E+01 -.365E+01 0.576E-02 -.129E-02 0.174E-02
-.173E+02 -.778E+02 -.417E+02 0.165E+02 0.829E+02 0.432E+02 0.767E+00 -.513E+01 -.139E+01 0.312E-02 0.180E-02 0.347E-03
-.885E+02 -.610E+01 -.336E+02 0.938E+02 0.498E+01 0.344E+02 -.523E+01 0.112E+01 -.735E+00 0.300E-02 0.668E-03 0.428E-03
-.197E+01 0.629E+01 -.720E+02 -.804E+00 -.926E+01 0.755E+02 0.277E+01 0.298E+01 -.356E+01 0.387E-02 0.509E-03 0.121E-02
0.385E+02 -.127E+03 0.952E+01 -.416E+02 0.134E+03 -.100E+02 0.310E+01 -.775E+01 0.466E+00 0.432E-02 0.328E-02 -.125E-02
-.845E+02 -.970E+02 -.178E+02 0.893E+02 0.103E+03 0.208E+02 -.476E+01 -.621E+01 -.303E+01 0.286E-02 0.185E-02 -.184E-03
0.362E+02 0.110E+02 0.456E+02 -.391E+02 -.110E+02 -.465E+02 0.295E+01 0.610E-01 0.914E+00 0.351E-02 -.810E-02 -.255E-02
-.316E+02 -.359E+01 0.642E+02 0.334E+02 0.425E+01 -.666E+02 -.180E+01 -.639E+00 0.241E+01 -.461E-03 -.372E-02 -.150E-03
-.121E+02 0.535E+02 -.349E+02 0.133E+02 -.556E+02 0.368E+02 -.117E+01 0.211E+01 -.190E+01 -.295E-02 -.193E-04 -.705E-02
0.358E+02 0.182E+02 -.234E+02 -.382E+02 -.166E+02 0.248E+02 0.232E+01 -.157E+01 -.138E+01 0.422E-02 -.881E-02 -.789E-02
-.373E+02 0.245E+02 -.494E+02 0.379E+02 -.242E+02 0.524E+02 -.567E+00 -.223E+00 -.300E+01 -.104E-02 -.117E-02 -.108E-02
-.322E+02 0.596E+02 0.875E+01 0.325E+02 -.625E+02 -.960E+01 -.274E+00 0.293E+01 0.846E+00 -.349E-02 0.653E-04 -.935E-03
-.760E+02 -.476E+02 -.250E+02 0.789E+02 0.533E+02 0.283E+02 -.294E+01 -.575E+01 -.327E+01 0.183E-03 -.101E-02 -.171E-03
-.477E+02 0.641E+01 0.875E+02 0.484E+02 -.605E+01 -.947E+02 -.699E+00 -.358E+00 0.719E+01 -.741E-03 -.117E-02 -.655E-03
0.607E+02 -.480E+01 0.606E+02 -.655E+02 0.799E+01 -.648E+02 0.479E+01 -.319E+01 0.426E+01 0.144E-01 -.107E-01 0.122E-01
-.304E+02 0.775E+02 0.503E+02 0.340E+02 -.825E+02 -.538E+02 -.360E+01 0.507E+01 0.352E+01 -.107E-01 0.146E-01 0.108E-01
-----------------------------------------------------------------------------------------------
-.102E+03 -.507E+02 0.749E+01 -.192E-12 0.568E-12 -.242E-12 0.103E+03 0.512E+02 -.733E+01 -.210E+00 -.470E+00 -.130E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.12739 11.62973 6.17153 0.041164 -0.046268 0.087869
11.01857 9.38686 8.34894 -0.013691 0.022830 0.010236
13.78772 10.09792 5.88941 -0.378506 0.331632 0.029266
18.66749 12.24138 5.26869 -0.085247 -0.046205 0.034158
17.63227 10.33928 7.56132 -0.006277 0.054743 -0.010204
18.94747 14.34188 7.58542 0.051570 0.016572 0.036001
10.45253 11.09197 7.82900 -0.119045 -0.011122 -0.000982
12.97429 11.79238 6.11030 0.159071 -0.166388 -0.116819
7.29350 11.14655 8.34163 -0.077408 0.097724 0.014318
6.02854 9.41933 10.46662 0.035897 -0.051412 0.050430
6.71861 8.23114 7.72838 -0.003926 -0.048342 -0.005505
17.34979 11.02240 5.83694 0.455661 -0.288234 0.090372
18.43204 14.00684 5.82552 0.083714 -0.031440 -0.042610
17.11064 8.49274 3.74492 0.065853 0.119872 0.115878
16.17481 5.79729 4.73679 0.050638 0.028534 -0.016265
19.12189 6.41565 4.76163 -0.001348 0.037277 -0.015905
10.84590 12.22598 8.96939 0.008607 -0.000916 -0.004504
8.79747 11.05310 7.72440 0.159648 -0.031702 -0.001377
13.38183 12.51591 7.57909 -0.033053 -0.116646 0.083658
13.34840 12.85906 4.88084 -0.014873 -0.108671 -0.086775
15.95146 11.90557 5.76116 0.070727 0.104931 0.013181
17.31170 9.71918 4.83467 -0.106463 0.054317 -0.119001
16.78315 14.33852 5.65168 0.175489 0.001872 0.000357
19.23489 14.99775 4.77375 0.113938 0.131529 -0.103612
6.70108 9.58412 8.85483 -0.011902 -0.006940 0.002312
6.53509 8.65152 6.07072 0.024277 0.003174 -0.005863
4.51523 10.19836 10.77114 0.000157 0.023889 -0.000453
17.48526 6.92597 4.38470 -0.037662 0.063904 0.033513
20.35254 7.34009 3.99359 0.006109 -0.004548 0.003984
15.46124 4.93522 3.43093 -0.015594 -0.040482 -0.067935
10.85039 10.90938 5.38617 -0.086056 -0.000879 -0.027490
10.67599 12.59923 5.91376 -0.069244 0.047692 -0.017840
11.74224 12.59222 8.82191 -0.033435 -0.017798 0.000169
10.76032 8.61421 7.60861 0.001698 0.006811 0.018770
10.54651 9.11061 9.30534 0.011759 0.002264 -0.036623
12.10916 9.36164 8.49896 -0.049931 -0.000600 0.010128
14.85453 10.26590 5.85395 0.129198 -0.227330 -0.004406
13.50378 9.64022 4.93350 -0.182188 -0.099472 -0.018259
13.57889 9.40740 6.71241 -0.211130 -0.107577 0.033831
14.30470 12.79839 7.68866 -0.030772 -0.118421 -0.061605
14.28278 12.87288 4.60611 -0.170019 -0.178583 0.031836
7.24045 12.03098 9.54540 -0.010159 0.000284 0.010006
6.42535 11.70882 7.26809 -0.024563 -0.002219 0.002897
5.82782 7.95741 10.68155 0.002522 0.008315 -0.001093
6.97494 10.00237 11.45749 0.009362 0.005675 -0.010860
8.01554 7.49910 7.81601 0.010107 0.001320 0.008967
5.59012 7.33889 8.12741 -0.003790 0.007714 -0.001849
7.34587 8.94800 5.53220 0.001901 -0.003104 0.000055
5.69706 9.12334 5.74045 -0.028571 0.019137 -0.009310
4.49217 11.19131 10.99327 0.004819 0.021087 0.006424
3.67545 9.92436 10.26620 -0.028291 -0.014152 -0.017166
19.68444 11.88898 5.53626 -0.179565 0.150675 -0.140399
18.57388 12.24459 4.16335 0.195178 0.030034 0.112856
16.10320 12.88631 5.69350 0.036268 -0.053980 0.006673
18.58994 9.79129 7.63179 -0.134591 0.097739 -0.037909
16.82850 9.63935 7.84711 0.050506 0.071006 -0.065410
17.64319 11.15161 8.30615 0.033266 -0.049510 0.015559
18.78914 15.39705 7.85554 0.002845 0.019013 0.021488
20.01453 14.11229 7.72301 0.026470 0.002400 0.047406
18.37770 13.72902 8.30019 0.003096 0.000414 -0.021675
16.44591 15.24607 5.60356 0.072242 0.018638 -0.015749
19.77401 15.70623 5.15011 0.094006 0.143020 -0.001063
15.68237 8.44684 3.30931 0.010143 0.034980 0.035858
17.98679 8.80509 2.57653 -0.020387 0.014441 0.042061
16.77536 4.78079 5.65292 -0.009630 0.017605 -0.002972
15.07121 6.55756 5.38444 -0.013641 0.007171 0.006777
19.40098 6.53719 6.22394 0.005911 -0.000028 0.007488
19.23731 4.98719 4.33904 -0.006687 0.009091 -0.000362
20.75464 8.15400 4.44823 0.002110 0.004381 0.002808
20.44309 7.39797 2.98323 -0.005585 0.003410 -0.004322
14.79180 5.39615 2.81740 0.020348 -0.012708 0.026649
15.98283 4.22290 2.92228 -0.023047 0.048559 0.039932
-----------------------------------------------------------------------------------
total drift: 0.021013 -0.027189 0.027408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1858263770 eV
energy without entropy= -383.2417943746 energy(sigma->0) = -383.20448238
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.505 0.013 2.191
2 0.672 1.506 0.017 2.195
3 0.674 1.514 0.018 2.206
4 0.670 1.488 0.013 2.171
5 0.671 1.498 0.017 2.186
6 0.672 1.508 0.017 2.196
7 0.667 0.959 0.332 1.959
8 0.672 0.950 0.309 1.931
9 0.674 0.969 0.279 1.921
10 0.679 0.982 0.235 1.896
11 0.680 0.981 0.236 1.897
12 0.663 0.957 0.337 1.958
13 0.673 0.960 0.317 1.950
14 0.670 0.957 0.271 1.899
15 0.678 0.981 0.236 1.895
16 0.679 0.979 0.239 1.896
17 1.244 2.953 0.011 4.207
18 1.233 2.981 0.004 4.219
19 1.243 2.947 0.010 4.199
20 1.246 2.940 0.011 4.197
21 1.246 2.962 0.010 4.217
22 1.230 2.981 0.004 4.214
23 1.237 2.968 0.009 4.213
24 1.246 2.950 0.011 4.206
25 0.976 2.183 0.006 3.165
26 0.962 2.237 0.014 3.213
27 0.965 2.227 0.014 3.206
28 0.974 2.194 0.006 3.174
29 0.959 2.244 0.014 3.217
30 0.962 2.235 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.159 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 0.166 0.003 0.000 0.169
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.153 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 0.160 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 0.158 0.002 0.000 0.160
53 0.157 0.002 0.000 0.159
54 0.143 0.006 0.000 0.150
55 0.160 0.002 0.000 0.163
56 0.160 0.002 0.000 0.162
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 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 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.81 3.03 91.91
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 326.232
User time (sec): 320.102
System time (sec): 6.130
Elapsed time (sec): 326.341
Maximum memory used (kb): 2940896.
Average memory used (kb): N/A
Minor page faults: 277637
Major page faults: 0
Voluntary context switches: 3519