./iterations/neb0_image05_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:
running
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 0.366 0.566 0.413- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.361 0.454 0.558- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.458 0.495 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.626 0.627 0.350- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.343 0.539 0.523- 17 1.65 18 1.66 2 1.87 1 1.87
8 0.427 0.576 0.408- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.396 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.583 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.643 0.336 0.316- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.356 0.596 0.599- 33 0.98 7 1.65
18 0.287 0.538 0.516- 9 1.63 7 1.66
19 0.440 0.612 0.507- 40 0.97 8 1.69
20 0.440 0.629 0.326- 41 0.98 8 1.66
21 0.533 0.603 0.383- 54 0.99 12 1.67
22 0.583 0.500 0.321- 12 1.64 14 1.65
23 0.565 0.730 0.376- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76
26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72
27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76
29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.614 0.395- 1 1.10
33 0.385 0.614 0.589- 17 0.98
34 0.353 0.416 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.494 0.505 0.391- 3 1.09
38 0.448 0.471 0.330- 3 1.10
39 0.451 0.460 0.448- 3 1.10
40 0.471 0.625 0.513- 19 0.97
41 0.471 0.628 0.312- 20 0.98
42 0.235 0.586 0.638- 9 1.50
43 0.208 0.570 0.486- 9 1.49
44 0.188 0.383 0.713- 10 1.49
45 0.227 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.352 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.544 0.734- 27 1.02
51 0.117 0.481 0.686- 27 1.02
52 0.659 0.608 0.369- 4 1.10
53 0.624 0.627 0.277- 4 1.11
54 0.537 0.652 0.378- 21 0.99
55 0.625 0.505 0.506- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.702 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.437 0.219- 14 1.49
64 0.606 0.455 0.170- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.508 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.264 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.687 0.385 0.198- 29 1.02
71 0.499 0.285 0.187- 30 1.02
72 0.539 0.226 0.194- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.365576050 0.565973310 0.412695120
0.361327390 0.454240690 0.557833640
0.457610490 0.495336720 0.393493700
0.625610600 0.626743620 0.350388450
0.593080920 0.532203020 0.502897920
0.637572180 0.732121260 0.504281090
0.342545160 0.539463680 0.523188630
0.427130710 0.576407780 0.408181570
0.237182070 0.542252760 0.557240430
0.195008260 0.455795950 0.698977140
0.217992590 0.396386230 0.516450080
0.582697130 0.564409640 0.387926320
0.619582010 0.715126630 0.387088730
0.576280270 0.439279970 0.247847800
0.545166660 0.304940040 0.314468880
0.643386210 0.335864010 0.316233510
0.355653390 0.596067860 0.599155260
0.287378740 0.537886650 0.516037060
0.440154940 0.611841980 0.506747480
0.439619760 0.628618090 0.325517830
0.533379750 0.602900980 0.382698110
0.582715820 0.499984480 0.320788660
0.564678760 0.730116370 0.375651270
0.647100540 0.764555550 0.317132300
0.217463560 0.464086700 0.591517310
0.211890790 0.417600990 0.405998080
0.144524800 0.494763120 0.719299730
0.588784210 0.361244590 0.290973710
0.684431130 0.382069450 0.265003770
0.521352760 0.261902810 0.227462910
0.355846730 0.530291400 0.360240870
0.350264550 0.614364770 0.395462160
0.385484510 0.614495690 0.589472250
0.352692410 0.415594860 0.508553150
0.345645860 0.440335470 0.621532750
0.397673730 0.452945390 0.567829490
0.493518090 0.504898090 0.390537780
0.448235620 0.471125270 0.330338030
0.451420480 0.459956620 0.448155380
0.471119930 0.625282500 0.513359210
0.471424210 0.628223590 0.311885570
0.235379870 0.586405600 0.637598770
0.208179330 0.570338100 0.485731900
0.188300520 0.382724060 0.713278600
0.226516970 0.484997140 0.765040410
0.261249420 0.359800020 0.522278990
0.180363820 0.351816430 0.543101560
0.238903900 0.432307390 0.370026290
0.183892170 0.441053640 0.383930250
0.143770810 0.544404180 0.734156650
0.116514760 0.481029230 0.685653730
0.659017830 0.608498710 0.369036720
0.624380260 0.627420300 0.276741610
0.536759730 0.652035680 0.378450730
0.625154840 0.505492730 0.505999230
0.566813750 0.496812270 0.522935240
0.593878910 0.572769270 0.552467360
0.632305220 0.784901170 0.522411170
0.673157880 0.720706750 0.513617180
0.618577970 0.701571970 0.552032850
0.554017580 0.775840840 0.372570120
0.665059690 0.800163550 0.342156170
0.528639210 0.437297740 0.219104150
0.605557420 0.455344880 0.170412190
0.565129360 0.254151780 0.375609320
0.508358280 0.342926260 0.357723570
0.652667300 0.341968460 0.413719720
0.647224860 0.264447540 0.288058160
0.697754450 0.422810260 0.295326310
0.687423520 0.384988780 0.197693120
0.499019100 0.284974070 0.186544210
0.538749800 0.226238890 0.193602180
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)
0.36557605 0.56597331 0.41269512
0.36132739 0.45424069 0.55783364
0.45761049 0.49533672 0.39349370
0.62561060 0.62674362 0.35038845
0.59308092 0.53220302 0.50289792
0.63757218 0.73212126 0.50428109
0.34254516 0.53946368 0.52318863
0.42713071 0.57640778 0.40818157
0.23718207 0.54225276 0.55724043
0.19500826 0.45579595 0.69897714
0.21799259 0.39638623 0.51645008
0.58269713 0.56440964 0.38792632
0.61958201 0.71512663 0.38708873
0.57628027 0.43927997 0.24784780
0.54516666 0.30494004 0.31446888
0.64338621 0.33586401 0.31623351
0.35565339 0.59606786 0.59915526
0.28737874 0.53788665 0.51603706
0.44015494 0.61184198 0.50674748
0.43961976 0.62861809 0.32551783
0.53337975 0.60290098 0.38269811
0.58271582 0.49998448 0.32078866
0.56467876 0.73011637 0.37565127
0.64710054 0.76455555 0.31713230
0.21746356 0.46408670 0.59151731
0.21189079 0.41760099 0.40599808
0.14452480 0.49476312 0.71929973
0.58878421 0.36124459 0.29097371
0.68443113 0.38206945 0.26500377
0.52135276 0.26190281 0.22746291
0.35584673 0.53029140 0.36024087
0.35026455 0.61436477 0.39546216
0.38548451 0.61449569 0.58947225
0.35269241 0.41559486 0.50855315
0.34564586 0.44033547 0.62153275
0.39767373 0.45294539 0.56782949
0.49351809 0.50489809 0.39053778
0.44823562 0.47112527 0.33033803
0.45142048 0.45995662 0.44815538
0.47111993 0.62528250 0.51335921
0.47142421 0.62822359 0.31188557
0.23537987 0.58640560 0.63759877
0.20817933 0.57033810 0.48573190
0.18830052 0.38272406 0.71327860
0.22651697 0.48499714 0.76504041
0.26124942 0.35980002 0.52227899
0.18036382 0.35181643 0.54310156
0.23890390 0.43230739 0.37002629
0.18389217 0.44105364 0.38393025
0.14377081 0.54440418 0.73415665
0.11651476 0.48102923 0.68565373
0.65901783 0.60849871 0.36903672
0.62438026 0.62742030 0.27674161
0.53675973 0.65203568 0.37845073
0.62515484 0.50549273 0.50599923
0.56681375 0.49681227 0.52293524
0.59387891 0.57276927 0.55246736
0.63230522 0.78490117 0.52241117
0.67315788 0.72070675 0.51361718
0.61857797 0.70157197 0.55203285
0.55401758 0.77584084 0.37257012
0.66505969 0.80016355 0.34215617
0.52863921 0.43729774 0.21910415
0.60555742 0.45534488 0.17041219
0.56512936 0.25415178 0.37560932
0.50835828 0.34292626 0.35772357
0.65266730 0.34196846 0.41371972
0.64722486 0.26444754 0.28805816
0.69775445 0.42281026 0.29532631
0.68742352 0.38498878 0.19769312
0.49901910 0.28497407 0.18654421
0.53874980 0.22623889 0.19360218
position of ions in cartesian coordinates (Angst):
10.96728150 11.31946620 6.19042680
10.83982170 9.08481380 8.36750460
13.72831470 9.90673440 5.90240550
18.76831800 12.53487240 5.25582675
17.79242760 10.64406040 7.54346880
19.12716540 14.64242520 7.56421635
10.27635480 10.78927360 7.84782945
12.81392130 11.52815560 6.12272355
7.11546210 10.84505520 8.35860645
5.85024780 9.11591900 10.48465710
6.53977770 7.92772460 7.74675120
17.48091390 11.28819280 5.81889480
18.58746030 14.30253260 5.80633095
17.28840810 8.78559940 3.71771700
16.35499980 6.09880080 4.71703320
19.30158630 6.71728020 4.74350265
10.66960170 11.92135720 8.98732890
8.62136220 10.75773300 7.74055590
13.20464820 12.23683960 7.60121220
13.18859280 12.57236180 4.88276745
16.00139250 12.05801960 5.74047165
17.48147460 9.99968960 4.81182990
16.94036280 14.60232740 5.63476905
19.41301620 15.29111100 4.75698450
6.52390680 9.28173400 8.87275965
6.35672370 8.35201980 6.08997120
4.33574400 9.89526240 10.78949595
17.66352630 7.22489180 4.36460565
20.53293390 7.64138900 3.97505655
15.64058280 5.23805620 3.41194365
10.67540190 10.60582800 5.40361305
10.50793650 12.28729540 5.93193240
11.56453530 12.28991380 8.84208375
10.58077230 8.31189720 7.62829725
10.36937580 8.80670940 9.32299125
11.93021190 9.05890780 8.51744235
14.80554270 10.09796180 5.85806670
13.44706860 9.42250540 4.95507045
13.54261440 9.19913240 6.72233070
14.13359790 12.50565000 7.70038815
14.14272630 12.56447180 4.67828355
7.06139610 11.72811200 9.56398155
6.24537990 11.40676200 7.28597850
5.64901560 7.65448120 10.69917900
6.79550910 9.69994280 11.47560615
7.83748260 7.19600040 7.83418485
5.41091460 7.03632860 8.14652340
7.16711700 8.64614780 5.55039435
5.51676510 8.82107280 5.75895375
4.31312430 10.88808360 11.01234975
3.49544280 9.62058460 10.28480595
19.77053490 12.16997420 5.53555080
18.73140780 12.54840600 4.15112415
16.10279190 13.04071360 5.67676095
18.75464520 10.10985460 7.58998845
17.00441250 9.93624540 7.84402860
17.81636730 11.45538540 8.28701040
18.96915660 15.69802340 7.83616755
20.19473640 14.41413500 7.70425770
18.55733910 14.03143940 8.28049275
16.62052740 15.51681680 5.58855180
19.95179070 16.00327100 5.13234255
15.85917630 8.74595480 3.28656225
18.16672260 9.10689760 2.55618285
16.95388080 5.08303560 5.63413980
15.25074840 6.85852520 5.36585355
19.58001900 6.83936920 6.20579580
19.41674580 5.28895080 4.32087240
20.93263350 8.45620520 4.42989465
20.62270560 7.69977560 2.96539680
14.97057300 5.69948140 2.79816315
16.16249400 4.52477780 2.90403270
--------------------------------------------------------------------------------------------------------
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 1508463. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2390
Maximum index for augmentation-charges 4255 (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 : 322
total energy-change (2. order) : 0.1512220E+04 (-0.4353866E+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 = 16141.88197030
-Hartree energ DENC = -21658.67253977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14497260
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04192084
eigenvalues EBANDS = -1041.02586738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.22040878 eV
energy without entropy = 1512.17848793 energy(sigma->0) = 1512.20643516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258908E+04 (-0.1181678E+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 = 16141.88197030
-Hartree energ DENC = -21658.67253977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14497260
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04484391
eigenvalues EBANDS = -2299.93666343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.31253579 eV
energy without entropy = 253.26769188 energy(sigma->0) = 253.29758782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6079091E+03 (-0.6041764E+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 = 16141.88197030
-Hartree energ DENC = -21658.67253977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14497260
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02624735
eigenvalues EBANDS = -2907.82719848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.59659582 eV
energy without entropy = -354.62284317 energy(sigma->0) = -354.60534494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7843801E+02 (-0.7810403E+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 = 16141.88197030
-Hartree energ DENC = -21658.67253977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14497260
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03362581
eigenvalues EBANDS = -2986.27259147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.03461035 eV
energy without entropy = -433.06823616 energy(sigma->0) = -433.04581896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1865438E+01 (-0.1861956E+01)
number of electron 184.0000063 magnetization
augmentation part 8.2845702 magnetization
Broyden mixing:
rms(total) = 0.42588E+01 rms(broyden)= 0.42562E+01
rms(prec ) = 0.44181E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -21658.67253977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14497260
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03396461
eigenvalues EBANDS = -2988.13836828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90004836 eV
energy without entropy = -434.93401297 energy(sigma->0) = -434.91136990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4578453E+02 (-0.1482398E+02)
number of electron 184.0000054 magnetization
augmentation part 6.4075089 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22083.51192433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38914384
PAW double counting = 10129.34652817 -9983.84886580
entropy T*S EENTRO = 0.04278584
eigenvalues EBANDS = -2537.65686325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.11551964 eV
energy without entropy = -389.15830547 energy(sigma->0) = -389.12978158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3473222E+01 (-0.1256109E+01)
number of electron 184.0000054 magnetization
augmentation part 6.1093493 magnetization
Broyden mixing:
rms(total) = 0.10357E+01 rms(broyden)= 0.10354E+01
rms(prec ) = 0.10605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
1.2914 1.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22224.38994621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61285967
PAW double counting = 15059.81833664 -14915.06553923
entropy T*S EENTRO = 0.04709527
eigenvalues EBANDS = -2400.78877920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.64229716 eV
energy without entropy = -385.68939243 energy(sigma->0) = -385.65799558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1412517E+01 (-0.2205381E+00)
number of electron 184.0000055 magnetization
augmentation part 6.2093128 magnetization
Broyden mixing:
rms(total) = 0.42134E+00 rms(broyden)= 0.42129E+00
rms(prec ) = 0.44000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
2.3038 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22295.41839118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54470007
PAW double counting = 17265.23912785 -17120.70099013
entropy T*S EENTRO = 0.02645358
eigenvalues EBANDS = -2332.04435631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.22978023 eV
energy without entropy = -384.25623381 energy(sigma->0) = -384.23859809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5690659E+00 (-0.6931036E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1768178 magnetization
Broyden mixing:
rms(total) = 0.10320E+00 rms(broyden)= 0.10304E+00
rms(prec ) = 0.12262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
2.3080 1.1310 0.9885 0.9885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22379.82856765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84351049
PAW double counting = 18974.17684778 -18829.96059387
entropy T*S EENTRO = 0.03665900
eigenvalues EBANDS = -2251.05224597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66071432 eV
energy without entropy = -383.69737332 energy(sigma->0) = -383.67293399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3952831E-01 (-0.2790885E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1658294 magnetization
Broyden mixing:
rms(total) = 0.79362E-01 rms(broyden)= 0.79195E-01
rms(prec ) = 0.95947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
2.2350 1.5081 1.0478 1.0478 0.5865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22397.20417869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26958122
PAW double counting = 19016.11018853 -18871.85119637
entropy T*S EENTRO = 0.03655318
eigenvalues EBANDS = -2234.10580977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62118601 eV
energy without entropy = -383.65773919 energy(sigma->0) = -383.63337040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3454117E-01 (-0.2677853E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1657532 magnetization
Broyden mixing:
rms(total) = 0.54052E-01 rms(broyden)= 0.54023E-01
rms(prec ) = 0.69534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
2.2081 1.6524 1.1398 1.1398 0.9258 0.7159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22411.22269763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49305344
PAW double counting = 19000.13106569 -18855.81079299
entropy T*S EENTRO = 0.04072335
eigenvalues EBANDS = -2220.34167260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58664484 eV
energy without entropy = -383.62736819 energy(sigma->0) = -383.60021929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1340840E-01 (-0.1138098E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1651071 magnetization
Broyden mixing:
rms(total) = 0.78690E-01 rms(broyden)= 0.78403E-01
rms(prec ) = 0.90355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
2.3841 2.3841 1.1399 1.1399 1.0153 0.5269 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22428.06231367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80147956
PAW double counting = 19000.15612460 -18855.79623639
entropy T*S EENTRO = 0.04031984
eigenvalues EBANDS = -2203.83628628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57323644 eV
energy without entropy = -383.61355628 energy(sigma->0) = -383.58667639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1875626E-01 (-0.8688858E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1649925 magnetization
Broyden mixing:
rms(total) = 0.22865E-01 rms(broyden)= 0.22411E-01
rms(prec ) = 0.33740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
2.5975 2.5975 1.0948 1.0948 0.9689 0.9689 0.5141 0.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22443.25784268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03606732
PAW double counting = 18986.13518335 -18841.72988444
entropy T*S EENTRO = 0.04017839
eigenvalues EBANDS = -2188.90185803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55448018 eV
energy without entropy = -383.59465857 energy(sigma->0) = -383.56787298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3208830E-02 (-0.9892077E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1620794 magnetization
Broyden mixing:
rms(total) = 0.17415E-01 rms(broyden)= 0.17369E-01
rms(prec ) = 0.26079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.9901 2.6183 1.0681 1.0681 1.0745 1.0745 0.7041 0.5235 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22453.59318469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18268038
PAW double counting = 18974.40377488 -18829.98617310
entropy T*S EENTRO = 0.04100360
eigenvalues EBANDS = -2178.72946597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55768901 eV
energy without entropy = -383.59869261 energy(sigma->0) = -383.57135688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5474363E-02 (-0.7195653E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1595639 magnetization
Broyden mixing:
rms(total) = 0.25287E-01 rms(broyden)= 0.25210E-01
rms(prec ) = 0.31087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
3.4271 2.5520 1.3306 1.3306 1.0396 1.0396 0.9050 0.5166 0.5166 0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22462.99479017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29088743
PAW double counting = 18957.33969420 -18812.90975581
entropy T*S EENTRO = 0.03953716
eigenvalues EBANDS = -2169.45241208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56316337 eV
energy without entropy = -383.60270053 energy(sigma->0) = -383.57634243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8433837E-02 (-0.7508643E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1591191 magnetization
Broyden mixing:
rms(total) = 0.18283E-01 rms(broyden)= 0.18133E-01
rms(prec ) = 0.21967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
4.0192 2.4399 2.1632 0.9720 0.9720 1.1041 1.0229 1.0229 0.5082 0.5082
0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22470.66855926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35304380
PAW double counting = 18944.83240880 -18800.39690331
entropy T*S EENTRO = 0.04221416
eigenvalues EBANDS = -2161.85747730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57159721 eV
energy without entropy = -383.61381137 energy(sigma->0) = -383.58566860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1068614E-01 (-0.4785104E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1588631 magnetization
Broyden mixing:
rms(total) = 0.11052E-01 rms(broyden)= 0.11023E-01
rms(prec ) = 0.13518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
5.0088 2.4476 2.4476 1.2364 1.2364 1.0782 1.0782 0.9054 0.9054 0.5081
0.5081 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22477.80667823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40419497
PAW double counting = 18940.15465383 -18795.71870886
entropy T*S EENTRO = 0.04189993
eigenvalues EBANDS = -2154.78132090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58228335 eV
energy without entropy = -383.62418328 energy(sigma->0) = -383.59624999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1112371E-01 (-0.3704325E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1598684 magnetization
Broyden mixing:
rms(total) = 0.65581E-02 rms(broyden)= 0.65136E-02
rms(prec ) = 0.77709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
5.3959 2.5005 2.5005 1.2408 1.2408 1.0298 1.0298 0.9718 0.8177 0.8177
0.5064 0.5064 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22482.59277376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41226393
PAW double counting = 18936.96812591 -18792.52858385
entropy T*S EENTRO = 0.04198202
eigenvalues EBANDS = -2150.01809721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59340706 eV
energy without entropy = -383.63538908 energy(sigma->0) = -383.60740107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3814331E-02 (-0.6965912E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1596138 magnetization
Broyden mixing:
rms(total) = 0.50708E-02 rms(broyden)= 0.50674E-02
rms(prec ) = 0.60013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
5.6521 2.5647 2.5647 1.2480 1.2480 0.8678 0.8678 1.0797 1.0027 1.0027
0.8020 0.5077 0.5077 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22483.63345243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41445746
PAW double counting = 18939.14806098 -18794.70888965
entropy T*S EENTRO = 0.04237953
eigenvalues EBANDS = -2148.98345317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59722139 eV
energy without entropy = -383.63960091 energy(sigma->0) = -383.61134790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3693942E-02 (-0.2250011E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1594003 magnetization
Broyden mixing:
rms(total) = 0.33916E-02 rms(broyden)= 0.33887E-02
rms(prec ) = 0.42467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
6.7035 3.1306 2.4425 1.5973 1.3040 1.3040 1.0835 1.0835 0.9921 0.9921
0.7953 0.7953 0.5075 0.5075 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22484.44086830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41159211
PAW double counting = 18942.78074889 -18798.34116205
entropy T*S EENTRO = 0.04254087
eigenvalues EBANDS = -2148.17744275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60091533 eV
energy without entropy = -383.64345620 energy(sigma->0) = -383.61509562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6723767E-02 (-0.5181303E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1592185 magnetization
Broyden mixing:
rms(total) = 0.26771E-02 rms(broyden)= 0.26677E-02
rms(prec ) = 0.30465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5877
7.0627 3.3280 2.3274 2.0528 1.3260 1.3260 0.9687 0.9687 1.0717 1.0717
0.8899 0.8899 0.7870 0.5074 0.5074 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22485.58497757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40095227
PAW double counting = 18948.59356435 -18804.15317703
entropy T*S EENTRO = 0.04313328
eigenvalues EBANDS = -2147.03081029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60763910 eV
energy without entropy = -383.65077238 energy(sigma->0) = -383.62201686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1865651E-02 (-0.1572162E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1587846 magnetization
Broyden mixing:
rms(total) = 0.20161E-02 rms(broyden)= 0.20151E-02
rms(prec ) = 0.22983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
7.3244 3.4358 2.2503 2.2503 1.1505 1.1505 1.1879 1.1879 1.0806 1.0806
0.9106 0.9106 0.5074 0.5074 0.7000 0.7000 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22485.80436096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39838965
PAW double counting = 18948.94239126 -18804.50220420
entropy T*S EENTRO = 0.04339288
eigenvalues EBANDS = -2146.81078927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60950475 eV
energy without entropy = -383.65289763 energy(sigma->0) = -383.62396904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9010808E-03 (-0.6117576E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1589735 magnetization
Broyden mixing:
rms(total) = 0.11143E-02 rms(broyden)= 0.11117E-02
rms(prec ) = 0.13959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
7.6622 3.7437 2.3425 2.3425 1.1221 1.1221 1.2877 1.2877 0.9148 0.9148
1.1163 0.9942 0.9942 0.8242 0.8242 0.5074 0.5074 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22485.88618950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39526350
PAW double counting = 18947.66179859 -18803.22128650
entropy T*S EENTRO = 0.04348464
eigenvalues EBANDS = -2146.72715246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61040583 eV
energy without entropy = -383.65389047 energy(sigma->0) = -383.62490071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1206663E-02 (-0.4367764E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1589618 magnetization
Broyden mixing:
rms(total) = 0.76098E-03 rms(broyden)= 0.75960E-03
rms(prec ) = 0.98923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6809
8.2495 4.4191 2.5737 2.5737 1.7960 1.1299 1.1299 1.2901 0.9828 0.9828
1.0015 1.0015 0.9049 0.8947 0.8374 0.8374 0.5074 0.5074 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22486.03399958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39378172
PAW double counting = 18948.05903444 -18803.61846953
entropy T*S EENTRO = 0.04368307
eigenvalues EBANDS = -2146.57931851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61161249 eV
energy without entropy = -383.65529557 energy(sigma->0) = -383.62617352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.9165008E-03 (-0.5405933E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1590235 magnetization
Broyden mixing:
rms(total) = 0.56811E-03 rms(broyden)= 0.56676E-03
rms(prec ) = 0.70855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6989
8.4920 4.9219 2.6734 2.5489 1.8906 1.0778 1.0778 1.2436 1.2436 1.0911
1.0911 0.9522 0.9522 0.8832 0.8832 0.8119 0.8119 0.5074 0.5074 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22486.13435889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39140141
PAW double counting = 18947.16649113 -18802.72569741
entropy T*S EENTRO = 0.04394418
eigenvalues EBANDS = -2146.47798531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61252899 eV
energy without entropy = -383.65647318 energy(sigma->0) = -383.62717705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2170455E-03 (-0.2981897E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1590157 magnetization
Broyden mixing:
rms(total) = 0.54816E-03 rms(broyden)= 0.54734E-03
rms(prec ) = 0.65137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
8.5235 4.9718 2.7608 2.5500 1.8305 1.0995 1.0995 1.2224 1.2224 1.0032
1.0032 1.0472 1.0472 0.9254 0.9254 0.7858 0.7858 0.5074 0.5074 0.3176
0.4780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22486.19145766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39154017
PAW double counting = 18947.21053761 -18802.76990666
entropy T*S EENTRO = 0.04416329
eigenvalues EBANDS = -2146.42129869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61274604 eV
energy without entropy = -383.65690933 energy(sigma->0) = -383.62746713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6324425E-04 (-0.2894956E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1590005 magnetization
Broyden mixing:
rms(total) = 0.43657E-03 rms(broyden)= 0.43631E-03
rms(prec ) = 0.54688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
8.6393 5.1665 2.9464 2.4192 2.0807 1.2068 1.2068 0.9053 0.9053 1.2100
1.2100 1.1010 1.1010 0.8803 0.8803 0.8922 0.8922 0.8040 0.8040 0.5074
0.5074 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22486.21679590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39168041
PAW double counting = 18947.19400813 -18802.75332230
entropy T*S EENTRO = 0.04423624
eigenvalues EBANDS = -2146.39629176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61280928 eV
energy without entropy = -383.65704553 energy(sigma->0) = -383.62755470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1082134E-03 (-0.3208965E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1589954 magnetization
Broyden mixing:
rms(total) = 0.32467E-03 rms(broyden)= 0.32390E-03
rms(prec ) = 0.44664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
9.1325 5.6504 3.3455 2.3630 2.3630 1.5292 1.5292 1.0605 1.0605 1.1833
1.0838 1.0838 0.9969 0.9969 0.8744 0.8744 0.8428 0.8428 0.5074 0.5074
0.3176 0.7547 0.7547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22486.27212198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39203824
PAW double counting = 18947.20676170 -18802.76608699
entropy T*S EENTRO = 0.04441252
eigenvalues EBANDS = -2146.34159690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61291750 eV
energy without entropy = -383.65733002 energy(sigma->0) = -383.62772167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8973650E-04 (-0.9887373E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1589821 magnetization
Broyden mixing:
rms(total) = 0.54466E-03 rms(broyden)= 0.54377E-03
rms(prec ) = 0.62695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
9.1593 5.6729 3.3606 2.3656 2.3656 1.5440 1.5440 1.0683 1.0683 1.1761
1.0778 1.0778 0.9976 0.9976 0.8810 0.8810 0.8443 0.8443 0.5074 0.5074
0.7246 0.7246 0.3176 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22486.35224282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39228872
PAW double counting = 18947.18592789 -18802.74524774
entropy T*S EENTRO = 0.04469342
eigenvalues EBANDS = -2146.26210259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61300723 eV
energy without entropy = -383.65770065 energy(sigma->0) = -383.62790504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7706491E-05 (-0.7389224E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1589821 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.88197030
-Hartree energ DENC = -22486.36754422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39233696
PAW double counting = 18947.17839279 -18802.73772654
entropy T*S EENTRO = 0.04475935
eigenvalues EBANDS = -2146.24690918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61301494 eV
energy without entropy = -383.65777429 energy(sigma->0) = -383.62793472
--------------------------------------------------------------------------------------------------------
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 -57.1678 2 -57.2339 3 -57.2474 4 -57.9969 5 -57.8953
6 -58.3341 7 -92.8671 8 -92.8871 9 -93.1100 10 -92.9480
11 -92.9206 12 -93.6040 13 -93.9234 14 -93.4204 15 -93.0136
16 -93.1523 17 -79.1774 18 -79.6774 19 -79.8482 20 -79.4723
21 -80.0642 22 -80.1556 23 -80.9235 24 -80.5918 25 -72.1049
26 -72.3109 27 -72.4709 28 -72.1718 29 -72.6580 30 -72.3517
31 -41.3117 32 -41.2285 33 -43.2774 34 -41.0554 35 -41.0207
36 -41.0732 37 -41.0879 38 -41.0918 39 -41.1048 40 -44.1700
41 -43.7192 42 -39.8810 43 -39.7959 44 -39.9683 45 -39.9599
46 -39.8874 47 -39.9396 48 -43.0111 49 -43.0318 50 -43.1414
51 -43.1605 52 -42.1028 53 -42.0314 54 -43.9317 55 -41.6832
56 -41.6338 57 -41.7300 58 -42.1476 59 -42.1204 60 -42.0987
61 -45.2139 62 -45.0161 63 -40.1644 64 -40.1353 65 -40.0875
66 -40.0569 67 -40.0911 68 -40.0855 69 -43.4025 70 -43.3716
71 -43.0627 72 -43.0761
E-fermi : -5.3177 XC(G=0): -1.0278 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4406 2.00000
2 -24.8828 2.00000
3 -24.5936 2.00000
4 -24.3489 2.00000
5 -24.0558 2.00000
6 -23.9521 2.00000
7 -23.7470 2.00000
8 -23.4214 2.00000
9 -20.8246 2.00000
10 -20.6306 2.00000
11 -20.5079 2.00000
12 -20.4533 2.00000
13 -19.8066 2.00000
14 -19.6529 2.00000
15 -17.6242 2.00000
16 -17.1373 2.00000
17 -16.7668 2.00000
18 -16.7307 2.00000
19 -16.2649 2.00000
20 -15.9615 2.00000
21 -14.1868 2.00000
22 -13.7944 2.00000
23 -13.4869 2.00000
24 -13.0329 2.00000
25 -12.9814 2.00000
26 -12.8790 2.00000
27 -12.7058 2.00000
28 -12.5984 2.00000
29 -12.2123 2.00000
30 -12.0976 2.00000
31 -11.8046 2.00000
32 -11.6718 2.00000
33 -11.5763 2.00000
34 -11.4977 2.00000
35 -11.4563 2.00000
36 -11.4280 2.00000
37 -10.9334 2.00000
38 -10.5798 2.00000
39 -10.4575 2.00000
40 -10.4007 2.00000
41 -10.1995 2.00000
42 -10.0919 2.00000
43 -9.8680 2.00000
44 -9.7981 2.00000
45 -9.7544 2.00000
46 -9.7183 2.00000
47 -9.6582 2.00000
48 -9.5760 2.00000
49 -9.5062 2.00000
50 -9.4862 2.00000
51 -9.3202 2.00000
52 -9.2157 2.00000
53 -9.1673 2.00000
54 -9.1021 2.00000
55 -8.9796 2.00000
56 -8.9138 2.00000
57 -8.8350 2.00000
58 -8.7830 2.00000
59 -8.6839 2.00000
60 -8.5297 2.00000
61 -8.5251 2.00000
62 -8.5089 2.00000
63 -8.4187 2.00000
64 -8.3153 2.00000
65 -8.2445 2.00000
66 -8.1969 2.00000
67 -8.0370 2.00000
68 -7.8565 2.00000
69 -7.8266 2.00000
70 -7.6928 2.00000
71 -7.5994 2.00000
72 -7.4995 2.00000
73 -7.4494 2.00000
74 -7.4087 2.00000
75 -7.2883 2.00000
76 -7.2430 2.00000
77 -7.2319 2.00000
78 -7.1911 2.00000
79 -7.0349 2.00000
80 -6.9267 2.00000
81 -6.7515 2.00000
82 -6.5727 2.00000
83 -6.4490 2.00000
84 -6.4214 2.00000
85 -6.2636 2.00000
86 -6.2378 2.00000
87 -6.1770 2.00000
88 -5.7827 2.00488
89 -5.7151 2.01665
90 -5.5229 2.05528
91 -5.5075 2.03798
92 -5.4484 1.88521
93 -1.0849 -0.00000
94 -0.6141 -0.00000
95 -0.4393 -0.00000
96 -0.3676 -0.00000
97 -0.3334 -0.00000
98 -0.2144 -0.00000
99 -0.1164 -0.00000
100 0.1031 0.00000
101 0.1400 0.00000
102 0.1418 0.00000
103 0.1857 0.00000
104 0.2962 0.00000
105 0.3276 0.00000
106 0.3804 0.00000
107 0.4311 0.00000
108 0.4526 0.00000
109 0.4929 0.00000
110 0.5286 0.00000
111 0.5519 0.00000
112 0.6060 0.00000
113 0.6343 0.00000
114 0.6467 0.00000
115 0.7240 0.00000
116 0.7377 0.00000
117 0.7552 0.00000
118 0.7908 0.00000
119 0.8214 0.00000
120 0.8756 0.00000
121 0.8914 0.00000
122 0.9418 0.00000
123 0.9491 0.00000
124 0.9671 0.00000
125 0.9926 0.00000
126 1.0268 0.00000
127 1.0630 0.00000
128 1.0706 0.00000
129 1.1037 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
10.155 13.503 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.503 17.954 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.295 -0.002 0.001 8.403 0.004 -0.002
-0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.395 0.003
-0.001 -0.002 0.001 -0.002 -4.288 -0.002 0.003 8.391
-0.002 -0.003 8.403 0.004 -0.002 -18.577 -0.008 0.004
0.009 0.012 0.004 8.395 0.003 -0.008 -18.560 -0.007
0.005 0.006 -0.002 0.003 8.391 0.004 -0.007 -18.554
total augmentation occupancy for first ion, spin component: 1
7.309 -3.104 0.057 -0.173 -0.101 0.008 -0.027 -0.016
-3.104 1.344 -0.041 0.139 0.077 -0.004 0.015 0.009
0.057 -0.041 1.597 -0.003 0.001 0.140 0.005 -0.003
-0.173 0.139 -0.003 1.603 -0.009 0.004 0.130 0.003
-0.101 0.077 0.001 -0.009 1.605 -0.003 0.003 0.126
0.008 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.130 0.003 0.001 0.011 0.000
-0.016 0.009 -0.003 0.003 0.126 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4692.72587 5596.75444 5852.38933 1741.64752 965.28590 -2188.04788
Hartree 6440.22474 7669.76571 8376.51259 1476.99592 793.69030 -2005.63212
E(xc) -723.13672 -723.90392 -725.15247 0.71063 0.40445 -0.19582
Local -13067.30108-15243.86251-16264.84896 -3193.21136 -1731.46751 4198.14428
n-local -65.58855 -62.72137 -66.32496 0.50301 0.51457 0.51473
augment 8.22018 9.76793 13.51280 -1.32839 -1.10957 -0.13931
Kinetic 2692.23734 2730.14190 2789.66900 -24.02777 -27.26063 -4.74991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8554850 -11.2950802 -11.4799206 1.2895555 0.0575135 -0.1060283
in kB -1.7544705 -2.0107468 -2.0436521 0.2295663 0.0102385 -0.0188751
external PRESSURE = -1.9362898 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.475E+02 0.590E+01 0.875E+02 0.482E+02 -.553E+01 -.948E+02 -.697E+00 -.362E+00 0.721E+01 -.218E-03 -.908E-04 -.278E-03
0.596E+02 -.416E+01 0.613E+02 -.644E+02 0.730E+01 -.655E+02 0.478E+01 -.318E+01 0.425E+01 0.241E-03 -.316E-03 0.697E-04
-.311E+02 0.782E+02 0.506E+02 0.347E+02 -.832E+02 -.540E+02 -.359E+01 0.507E+01 0.350E+01 -.240E-03 0.175E-03 0.841E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.572E+02 0.568E+01 -.782E-13 0.384E-12 0.171E-12 0.103E+03 0.572E+02 -.567E+01 -.323E-01 -.454E-01 -.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96728 11.31947 6.19043 0.028483 -0.005669 0.010388
10.83982 9.08481 8.36750 0.018113 -0.032371 0.020272
13.72831 9.90673 5.90241 -0.065752 -0.012639 -0.003896
18.76832 12.53487 5.25583 0.027559 0.004315 0.003719
17.79243 10.64406 7.54347 0.013545 0.004460 0.004355
19.12717 14.64243 7.56422 0.005051 0.004099 0.008224
10.27635 10.78927 7.84783 -0.157847 -0.032655 -0.032687
12.81392 11.52816 6.12272 0.049270 -0.052238 0.002288
7.11546 10.84506 8.35861 -0.113279 0.021677 0.050621
5.85025 9.11592 10.48466 -0.001121 -0.003358 -0.001046
6.53978 7.92772 7.74675 -0.006005 -0.003797 -0.008692
17.48091 11.28819 5.81889 0.016019 0.033583 0.021080
18.58746 14.30253 5.80633 0.031295 -0.007437 -0.011168
17.28841 8.78560 3.71772 0.005289 0.024948 0.052104
16.35500 6.09880 4.71703 -0.016513 -0.019060 -0.039058
19.30159 6.71728 4.74350 -0.040416 0.025981 -0.012378
10.66960 11.92136 8.98733 -0.019484 0.021815 0.050249
8.62136 10.75773 7.74056 0.200740 -0.009164 -0.028643
13.20465 12.23684 7.60121 -0.000753 -0.021136 0.056581
13.18859 12.57236 4.88277 0.021347 -0.040445 -0.046210
16.00139 12.05802 5.74047 0.035474 0.138631 0.001701
17.48147 9.99969 4.81183 -0.031637 -0.028101 -0.061038
16.94036 14.60233 5.63477 0.035988 0.011983 0.006106
19.41302 15.29111 4.75698 0.001144 0.017131 -0.019079
6.52391 9.28173 8.87276 0.004302 0.008819 -0.004529
6.35672 8.35202 6.08997 -0.000683 0.006268 0.004633
4.33574 9.89526 10.78950 0.015621 -0.001231 -0.011196
17.66353 7.22489 4.36461 0.051290 0.035930 0.018040
20.53293 7.64139 3.97506 -0.009435 -0.013830 0.034552
15.64058 5.23806 3.41194 -0.029774 -0.043397 -0.089285
10.67540 10.60583 5.40361 -0.032196 -0.031386 -0.022736
10.50794 12.28730 5.93193 -0.047751 0.047028 -0.008924
11.56454 12.28991 8.84208 0.038776 0.014268 -0.004668
10.58077 8.31190 7.62830 -0.008350 0.000482 -0.009817
10.36938 8.80671 9.32299 -0.008350 0.001120 0.003018
11.93021 9.05891 8.51744 -0.015678 0.004625 0.001160
14.80554 10.09796 5.85807 -0.010342 -0.048028 0.008513
13.44707 9.42251 4.95507 -0.062755 -0.027394 0.015145
13.54261 9.19913 6.72233 -0.074957 -0.021526 -0.000675
14.13360 12.50565 7.70039 -0.015731 -0.057134 -0.018358
14.14273 12.56447 4.67828 -0.053554 -0.072555 -0.028459
7.06140 11.72811 9.56398 -0.001992 -0.000063 -0.001583
6.24538 11.40676 7.28598 -0.009377 -0.001528 0.001915
5.64902 7.65448 10.69918 0.005829 0.000676 -0.001850
6.79551 9.69994 11.47561 0.009961 0.004225 -0.002270
7.83748 7.19600 7.83418 0.003005 -0.000733 0.000939
5.41091 7.03633 8.14652 0.000402 0.006661 -0.003326
7.16712 8.64615 5.55039 -0.003419 0.000488 -0.000035
5.51677 8.82107 5.75895 0.009632 0.001352 0.002077
4.31312 10.88808 11.01235 0.002108 -0.002885 -0.002398
3.49544 9.62058 10.28481 0.006619 0.000079 0.003791
19.77053 12.16997 5.53555 0.041115 0.027790 -0.031373
18.73141 12.54841 4.15112 0.035388 0.003730 0.010574
16.10279 13.04071 5.67676 0.081115 -0.031734 0.013252
18.75465 10.10985 7.58999 -0.021636 0.005789 0.016983
17.00441 9.93625 7.84403 0.003616 0.016394 -0.017694
17.81637 11.45539 8.28701 0.001983 -0.002776 -0.001273
18.96916 15.69802 7.83617 0.001748 0.000779 0.003686
20.19474 14.41413 7.70426 0.006224 -0.001543 0.009512
18.55734 14.03144 8.28049 0.001697 -0.000245 -0.005227
16.62053 15.51682 5.58855 0.000175 0.003562 -0.003595
19.95179 16.00327 5.13234 0.017800 0.031017 0.000377
15.85918 8.74595 3.28656 0.008046 0.010289 0.003756
18.16672 9.10690 2.55618 -0.005269 0.006299 0.007038
16.95388 5.08304 5.63414 0.000648 0.010048 0.004807
15.25075 6.85853 5.36585 -0.001143 0.005308 0.003532
19.58002 6.83937 6.20580 0.005485 0.003567 0.006647
19.41675 5.28895 4.32087 0.002469 0.007127 0.001767
20.93263 8.45621 4.42989 0.010173 0.011270 0.005441
20.62271 7.69978 2.96540 -0.001373 0.004365 -0.038068
14.97057 5.69948 2.79816 0.057009 -0.036609 0.052433
16.16249 4.52478 2.90403 -0.044981 0.074690 0.049956
-----------------------------------------------------------------------------------
total drift: 0.023954 0.016117 -0.010343
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6130149396 eV
energy without entropy= -383.6577742945 energy(sigma->0) = -383.62793472
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.499 0.013 2.183
2 0.672 1.505 0.017 2.194
3 0.673 1.508 0.017 2.198
4 0.671 1.495 0.013 2.180
5 0.672 1.505 0.017 2.193
6 0.671 1.505 0.017 2.193
7 0.667 0.958 0.332 1.957
8 0.673 0.960 0.315 1.948
9 0.673 0.967 0.277 1.918
10 0.679 0.981 0.235 1.895
11 0.680 0.980 0.236 1.896
12 0.664 0.959 0.336 1.959
13 0.672 0.959 0.317 1.949
14 0.671 0.963 0.276 1.910
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.238 1.895
17 1.244 2.949 0.011 4.204
18 1.233 2.980 0.004 4.217
19 1.243 2.945 0.010 4.199
20 1.247 2.939 0.011 4.198
21 1.244 2.950 0.010 4.204
22 1.230 2.988 0.004 4.222
23 1.240 2.958 0.010 4.207
24 1.245 2.945 0.011 4.201
25 0.976 2.186 0.006 3.169
26 0.962 2.239 0.014 3.215
27 0.965 2.230 0.014 3.208
28 0.974 2.197 0.006 3.177
29 0.959 2.244 0.014 3.217
30 0.962 2.237 0.014 3.213
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 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.145 0.006 0.000 0.151
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.80 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508463. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 287.293
User time (sec): 282.567
System time (sec): 4.727
Elapsed time (sec): 287.341
Maximum memory used (kb): 2893056.
Average memory used (kb): N/A
Minor page faults: 234916
Major page faults: 0
Voluntary context switches: 3158