./iterations/neb0_image05_iter25_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 02:02:22
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 0.394- 37 1.10 39 1.10 38 1.10 8 1.88
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 1.68 1 1.86 3 1.88
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 1.76
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 1.68
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 1.76 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- 70 1.01 69 1.02 16 1.72
30 0.521 0.262 0.228- 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 0.493 0.505 0.391- 3 1.10
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 1.01
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)
0.365591970 0.565984910 0.412692650
0.361324830 0.454262100 0.557827910
0.457550800 0.495308110 0.393505730
0.625634260 0.626745060 0.350378620
0.593079050 0.532188630 0.502910840
0.637566460 0.732106440 0.504283170
0.342572260 0.539482100 0.523171970
0.427066890 0.576454970 0.408185130
0.237212800 0.542265830 0.557216950
0.195016290 0.455806410 0.698981700
0.217996730 0.396395310 0.516446110
0.582714540 0.564418770 0.387915480
0.619569400 0.715119450 0.387095440
0.576272350 0.439266270 0.247830740
0.545133620 0.304880490 0.314399410
0.643354530 0.335839360 0.316267840
0.355671780 0.596082690 0.599150280
0.287361050 0.537918070 0.516035080
0.440156880 0.611851460 0.506680900
0.439578950 0.628647930 0.325603190
0.533471300 0.603005660 0.382711940
0.582717920 0.499981090 0.320792020
0.564676060 0.730108310 0.375660580
0.647083530 0.764539380 0.317137390
0.217472940 0.464106880 0.591508070
0.211902190 0.417601070 0.405986460
0.144532440 0.494774340 0.719313650
0.588803260 0.361241410 0.290979400
0.684437800 0.382081190 0.264948020
0.521374120 0.261940930 0.227562080
0.355863750 0.530313810 0.360257580
0.350292800 0.614351390 0.395467440
0.385474250 0.614494640 0.589470720
0.352699470 0.415604860 0.508557990
0.345649850 0.440341840 0.621530430
0.397676120 0.452952410 0.567828110
0.493494540 0.504856220 0.390546310
0.448205300 0.471058330 0.330283710
0.451378910 0.459882390 0.448214230
0.471126410 0.625247600 0.513385520
0.471381150 0.628101570 0.311800760
0.235385540 0.586419160 0.637595610
0.208180160 0.570353230 0.485724750
0.188308530 0.382738410 0.713277010
0.226522770 0.485010230 0.765037940
0.261256260 0.359807750 0.522273960
0.180370130 0.351836800 0.543098920
0.238908910 0.432323360 0.370026630
0.183893810 0.441074680 0.383927580
0.143777560 0.544417460 0.734153980
0.116518390 0.481037740 0.685649040
0.659032380 0.608487130 0.369039500
0.624367910 0.627406760 0.276729460
0.536895100 0.652225530 0.378495230
0.625155570 0.505474620 0.506018810
0.566800360 0.496806030 0.522932310
0.593869480 0.572766960 0.552472520
0.632299930 0.784886740 0.522409540
0.673152290 0.720692130 0.513614370
0.618572270 0.701558540 0.552037340
0.554006510 0.775829470 0.372570050
0.665050110 0.800143500 0.342151370
0.528626540 0.437283010 0.219095880
0.605554640 0.455334050 0.170412270
0.565124710 0.254136610 0.375617200
0.508341750 0.342927400 0.357739060
0.652661270 0.341961710 0.413714380
0.647224570 0.264436530 0.288054160
0.697754740 0.422801950 0.295331260
0.687417760 0.384974960 0.197722670
0.498999410 0.284967330 0.186524520
0.538753360 0.226206820 0.193582730
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)
0.36559197 0.56598491 0.41269265
0.36132483 0.45426210 0.55782791
0.45755080 0.49530811 0.39350573
0.62563426 0.62674506 0.35037862
0.59307905 0.53218863 0.50291084
0.63756646 0.73210644 0.50428317
0.34257226 0.53948210 0.52317197
0.42706689 0.57645497 0.40818513
0.23721280 0.54226583 0.55721695
0.19501629 0.45580641 0.69898170
0.21799673 0.39639531 0.51644611
0.58271454 0.56441877 0.38791548
0.61956940 0.71511945 0.38709544
0.57627235 0.43926627 0.24783074
0.54513362 0.30488049 0.31439941
0.64335453 0.33583936 0.31626784
0.35567178 0.59608269 0.59915028
0.28736105 0.53791807 0.51603508
0.44015688 0.61185146 0.50668090
0.43957895 0.62864793 0.32560319
0.53347130 0.60300566 0.38271194
0.58271792 0.49998109 0.32079202
0.56467606 0.73010831 0.37566058
0.64708353 0.76453938 0.31713739
0.21747294 0.46410688 0.59150807
0.21190219 0.41760107 0.40598646
0.14453244 0.49477434 0.71931365
0.58880326 0.36124141 0.29097940
0.68443780 0.38208119 0.26494802
0.52137412 0.26194093 0.22756208
0.35586375 0.53031381 0.36025758
0.35029280 0.61435139 0.39546744
0.38547425 0.61449464 0.58947072
0.35269947 0.41560486 0.50855799
0.34564985 0.44034184 0.62153043
0.39767612 0.45295241 0.56782811
0.49349454 0.50485622 0.39054631
0.44820530 0.47105833 0.33028371
0.45137891 0.45988239 0.44821423
0.47112641 0.62524760 0.51338552
0.47138115 0.62810157 0.31180076
0.23538554 0.58641916 0.63759561
0.20818016 0.57035323 0.48572475
0.18830853 0.38273841 0.71327701
0.22652277 0.48501023 0.76503794
0.26125626 0.35980775 0.52227396
0.18037013 0.35183680 0.54309892
0.23890891 0.43232336 0.37002663
0.18389381 0.44107468 0.38392758
0.14377756 0.54441746 0.73415398
0.11651839 0.48103774 0.68564904
0.65903238 0.60848713 0.36903950
0.62436791 0.62740676 0.27672946
0.53689510 0.65222553 0.37849523
0.62515557 0.50547462 0.50601881
0.56680036 0.49680603 0.52293231
0.59386948 0.57276696 0.55247252
0.63229993 0.78488674 0.52240954
0.67315229 0.72069213 0.51361437
0.61857227 0.70155854 0.55203734
0.55400651 0.77582947 0.37257005
0.66505011 0.80014350 0.34215137
0.52862654 0.43728301 0.21909588
0.60555464 0.45533405 0.17041227
0.56512471 0.25413661 0.37561720
0.50834175 0.34292740 0.35773906
0.65266127 0.34196171 0.41371438
0.64722457 0.26443653 0.28805416
0.69775474 0.42280195 0.29533126
0.68741776 0.38497496 0.19772267
0.49899941 0.28496733 0.18652452
0.53875336 0.22620682 0.19358273
position of ions in cartesian coordinates (Angst):
10.96775910 11.31969820 6.19038975
10.83974490 9.08524200 8.36741865
13.72652400 9.90616220 5.90258595
18.76902780 12.53490120 5.25567930
17.79237150 10.64377260 7.54366260
19.12699380 14.64212880 7.56424755
10.27716780 10.78964200 7.84757955
12.81200670 11.52909940 6.12277695
7.11638400 10.84531660 8.35825425
5.85048870 9.11612820 10.48472550
6.53990190 7.92790620 7.74669165
17.48143620 11.28837540 5.81873220
18.58708200 14.30238900 5.80643160
17.28817050 8.78532540 3.71746110
16.35400860 6.09760980 4.71599115
19.30063590 6.71678720 4.74401760
10.67015340 11.92165380 8.98725420
8.62083150 10.75836140 7.74052620
13.20470640 12.23702920 7.60021350
13.18736850 12.57295860 4.88404785
16.00413900 12.06011320 5.74067910
17.48153760 9.99962180 4.81188030
16.94028180 14.60216620 5.63490870
19.41250590 15.29078760 4.75706085
6.52418820 9.28213760 8.87262105
6.35706570 8.35202140 6.08979690
4.33597320 9.89548680 10.78970475
17.66409780 7.22482820 4.36469100
20.53313400 7.64162380 3.97422030
15.64122360 5.23881860 3.41343120
10.67591250 10.60627620 5.40386370
10.50878400 12.28702780 5.93201160
11.56422750 12.28989280 8.84206080
10.58098410 8.31209720 7.62836985
10.36949550 8.80683680 9.32295645
11.93028360 9.05904820 8.51742165
14.80483620 10.09712440 5.85819465
13.44615900 9.42116660 4.95425565
13.54136730 9.19764780 6.72321345
14.13379230 12.50495200 7.70078280
14.14143450 12.56203140 4.67701140
7.06156620 11.72838320 9.56393415
6.24540480 11.40706460 7.28587125
5.64925590 7.65476820 10.69915515
6.79568310 9.70020460 11.47556910
7.83768780 7.19615500 7.83410940
5.41110390 7.03673600 8.14648380
7.16726730 8.64646720 5.55039945
5.51681430 8.82149360 5.75891370
4.31332680 10.88834920 11.01230970
3.49555170 9.62075480 10.28473560
19.77097140 12.16974260 5.53559250
18.73103730 12.54813520 4.15094190
16.10685300 13.04451060 5.67742845
18.75466710 10.10949240 7.59028215
17.00401080 9.93612060 7.84398465
17.81608440 11.45533920 8.28708780
18.96899790 15.69773480 7.83614310
20.19456870 14.41384260 7.70421555
18.55716810 14.03117080 8.28056010
16.62019530 15.51658940 5.58855075
19.95150330 16.00287000 5.13227055
15.85879620 8.74566020 3.28643820
18.16663920 9.10668100 2.55618405
16.95374130 5.08273220 5.63425800
15.25025250 6.85854800 5.36608590
19.57983810 6.83923420 6.20571570
19.41673710 5.28873060 4.32081240
20.93264220 8.45603900 4.42996890
20.62253280 7.69949920 2.96584005
14.96998230 5.69934660 2.79786780
16.16260080 4.52413640 2.90374095
--------------------------------------------------------------------------------------------------------
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 2391
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) : 0.1512192E+04 (-0.4353850E+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 = 16141.98972018
-Hartree energ DENC = -21658.82013229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14426711
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04218187
eigenvalues EBANDS = -1041.01426586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.19172318 eV
energy without entropy = 1512.14954131 energy(sigma->0) = 1512.17766256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258854E+04 (-0.1181628E+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 = 16141.98972018
-Hartree energ DENC = -21658.82013229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14426711
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04725830
eigenvalues EBANDS = -2299.87335383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.33771165 eV
energy without entropy = 253.29045335 energy(sigma->0) = 253.32195889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6079120E+03 (-0.6042164E+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 = 16141.98972018
-Hartree energ DENC = -21658.82013229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14426711
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02624312
eigenvalues EBANDS = -2907.76431974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.57426944 eV
energy without entropy = -354.60051257 energy(sigma->0) = -354.58301715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7844952E+02 (-0.7811523E+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 = 16141.98972018
-Hartree energ DENC = -21658.82013229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14426711
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03364799
eigenvalues EBANDS = -2986.22124308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02378792 eV
energy without entropy = -433.05743590 energy(sigma->0) = -433.03500391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1865723E+01 (-0.1862252E+01)
number of electron 184.0000063 magnetization
augmentation part 8.2840997 magnetization
Broyden mixing:
rms(total) = 0.42589E+01 rms(broyden)= 0.42563E+01
rms(prec ) = 0.44182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -21658.82013229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14426711
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03398246
eigenvalues EBANDS = -2988.08730085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88951122 eV
energy without entropy = -434.92349368 energy(sigma->0) = -434.90083870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4577609E+02 (-0.1482069E+02)
number of electron 184.0000054 magnetization
augmentation part 6.4073534 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= 1.1542
1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22083.64773968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38508593
PAW double counting = 10130.82589754 -9985.32872788
entropy T*S EENTRO = 0.04357261
eigenvalues EBANDS = -2537.62293915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.11342486 eV
energy without entropy = -389.15699747 energy(sigma->0) = -389.12794906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3470433E+01 (-0.1259766E+01)
number of electron 184.0000054 magnetization
augmentation part 6.1091359 magnetization
Broyden mixing:
rms(total) = 0.10363E+01 rms(broyden)= 0.10361E+01
rms(prec ) = 0.10614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
1.2907 1.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22224.61104184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.60921209
PAW double counting = 15063.20235333 -14918.45069073
entropy T*S EENTRO = 0.04922490
eigenvalues EBANDS = -2400.67347564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.64299211 eV
energy without entropy = -385.69221702 energy(sigma->0) = -385.65940041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1408208E+01 (-0.2589768E+00)
number of electron 184.0000055 magnetization
augmentation part 6.2092729 magnetization
Broyden mixing:
rms(total) = 0.42419E+00 rms(broyden)= 0.42414E+00
rms(prec ) = 0.44281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
2.2939 1.0775 1.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22295.28340590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53202701
PAW double counting = 17265.50880623 -17120.97108800
entropy T*S EENTRO = 0.01948073
eigenvalues EBANDS = -2332.27202998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.23478413 eV
energy without entropy = -384.25426487 energy(sigma->0) = -384.24127771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5728984E+00 (-0.6493144E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1764474 magnetization
Broyden mixing:
rms(total) = 0.95105E-01 rms(broyden)= 0.95013E-01
rms(prec ) = 0.11486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
2.2789 1.0248 1.0248 1.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22378.96525041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80275966
PAW double counting = 18972.44740536 -18828.23005156
entropy T*S EENTRO = 0.03069194
eigenvalues EBANDS = -2251.97886651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66188575 eV
energy without entropy = -383.69257769 energy(sigma->0) = -383.67211640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4636936E-01 (-0.2019960E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1663473 magnetization
Broyden mixing:
rms(total) = 0.93611E-01 rms(broyden)= 0.93388E-01
rms(prec ) = 0.10918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.2813 1.2885 0.9937 0.9937 0.5127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22399.69152050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29859687
PAW double counting = 19011.53506234 -18867.26320038
entropy T*S EENTRO = 0.03128446
eigenvalues EBANDS = -2231.75716494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61551639 eV
energy without entropy = -383.64680084 energy(sigma->0) = -383.62594454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1710805E-01 (-0.1373420E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1645883 magnetization
Broyden mixing:
rms(total) = 0.61008E-01 rms(broyden)= 0.60765E-01
rms(prec ) = 0.76887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.1597 1.7640 1.1150 1.1150 0.8744 0.3919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22405.78050990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41352602
PAW double counting = 19017.60018521 -18873.30562402
entropy T*S EENTRO = 0.03134922
eigenvalues EBANDS = -2225.78876063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59840834 eV
energy without entropy = -383.62975756 energy(sigma->0) = -383.60885808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2604493E-01 (-0.1851930E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1671789 magnetization
Broyden mixing:
rms(total) = 0.32660E-01 rms(broyden)= 0.32653E-01
rms(prec ) = 0.48247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
2.5728 2.5728 1.0776 1.0776 0.9953 0.8253 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22424.13640326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71293600
PAW double counting = 19004.20325591 -18859.83821664
entropy T*S EENTRO = 0.02996584
eigenvalues EBANDS = -2207.77532703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57236341 eV
energy without entropy = -383.60232925 energy(sigma->0) = -383.58235202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1629800E-01 (-0.2554006E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1640014 magnetization
Broyden mixing:
rms(total) = 0.21449E-01 rms(broyden)= 0.21384E-01
rms(prec ) = 0.31343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
2.7547 2.6984 1.1632 1.1632 1.0675 1.0675 0.8277 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22447.86005977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12520214
PAW double counting = 18994.25946655 -18849.84365992
entropy T*S EENTRO = 0.02884541
eigenvalues EBANDS = -2184.49728559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55606541 eV
energy without entropy = -383.58491082 energy(sigma->0) = -383.56568055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8580296E-02 (-0.2156702E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1580058 magnetization
Broyden mixing:
rms(total) = 0.17756E-01 rms(broyden)= 0.17714E-01
rms(prec ) = 0.23556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
3.3362 2.5181 1.3024 1.3024 1.0220 1.0220 0.9573 0.7984 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22462.03577271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29823145
PAW double counting = 18970.98272177 -18826.56347024
entropy T*S EENTRO = 0.02944522
eigenvalues EBANDS = -2170.50722697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56464571 eV
energy without entropy = -383.59409093 energy(sigma->0) = -383.57446078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7537266E-02 (-0.6043281E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1591951 magnetization
Broyden mixing:
rms(total) = 0.12366E-01 rms(broyden)= 0.12356E-01
rms(prec ) = 0.16652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
3.5283 2.4645 1.7443 1.1041 1.1041 1.1532 1.1532 0.9412 0.7615 0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22469.16249386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34306410
PAW double counting = 18953.31567109 -18808.88275749
entropy T*S EENTRO = 0.02772255
eigenvalues EBANDS = -2163.44481514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57218297 eV
energy without entropy = -383.59990553 energy(sigma->0) = -383.58142382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1021935E-01 (-0.2817309E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1588413 magnetization
Broyden mixing:
rms(total) = 0.66627E-02 rms(broyden)= 0.66506E-02
rms(prec ) = 0.10301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6009
5.0431 2.6447 2.4144 1.0546 1.0546 1.1752 1.0549 1.0549 0.8451 0.8451
0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22475.02150188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38794533
PAW double counting = 18952.25003122 -18807.81724968
entropy T*S EENTRO = 0.02631564
eigenvalues EBANDS = -2157.63936873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58240233 eV
energy without entropy = -383.60871797 energy(sigma->0) = -383.59117421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1004323E-01 (-0.2086217E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1596574 magnetization
Broyden mixing:
rms(total) = 0.53706E-02 rms(broyden)= 0.53682E-02
rms(prec ) = 0.70980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
5.6032 2.7411 2.3761 1.1436 1.1436 1.3004 0.9944 0.9944 1.0623 1.0623
0.7831 0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22480.90104222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40185145
PAW double counting = 18942.13473753 -18797.69552899
entropy T*S EENTRO = 0.02563345
eigenvalues EBANDS = -2151.78952256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59244556 eV
energy without entropy = -383.61807902 energy(sigma->0) = -383.60099005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6464217E-02 (-0.1372995E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1591250 magnetization
Broyden mixing:
rms(total) = 0.38975E-02 rms(broyden)= 0.38927E-02
rms(prec ) = 0.51415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6022
5.9205 2.8306 2.3576 1.4288 1.1197 1.1197 1.1371 1.1371 0.4230 0.9286
0.9286 0.7487 0.7487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22482.57448759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40564880
PAW double counting = 18943.98909793 -18799.54983751
entropy T*S EENTRO = 0.02564730
eigenvalues EBANDS = -2150.12640449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59890978 eV
energy without entropy = -383.62455708 energy(sigma->0) = -383.60745888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4733530E-02 (-0.2571117E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1588355 magnetization
Broyden mixing:
rms(total) = 0.27548E-02 rms(broyden)= 0.27543E-02
rms(prec ) = 0.37700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
6.5690 3.1601 2.2664 2.2664 1.0380 1.0380 1.2137 1.2137 0.9978 0.9978
0.4230 0.8573 0.8573 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.12554997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39865660
PAW double counting = 18947.59080482 -18803.15109535
entropy T*S EENTRO = 0.02553061
eigenvalues EBANDS = -2149.57341580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60364331 eV
energy without entropy = -383.62917392 energy(sigma->0) = -383.61215351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5376106E-02 (-0.3752310E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1587959 magnetization
Broyden mixing:
rms(total) = 0.14302E-02 rms(broyden)= 0.14294E-02
rms(prec ) = 0.20971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
7.2288 3.6080 2.4711 2.4711 1.0547 1.0547 0.4230 1.0835 1.0835 1.1091
1.1091 1.0948 0.8692 0.8692 0.7812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.74990951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39047857
PAW double counting = 18952.83343581 -18808.39249615
entropy T*S EENTRO = 0.02542928
eigenvalues EBANDS = -2148.94738319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60901941 eV
energy without entropy = -383.63444869 energy(sigma->0) = -383.61749584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2434795E-02 (-0.2685814E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1589802 magnetization
Broyden mixing:
rms(total) = 0.12907E-02 rms(broyden)= 0.12898E-02
rms(prec ) = 0.16227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7471
7.5203 3.8580 2.5084 2.5084 1.0284 1.0284 1.2826 1.2140 1.2140 0.4230
1.0270 1.0270 0.9017 0.9017 0.7550 0.7550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.93958618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38524467
PAW double counting = 18953.16375951 -18808.72178508
entropy T*S EENTRO = 0.02538877
eigenvalues EBANDS = -2148.75590167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61145421 eV
energy without entropy = -383.63684298 energy(sigma->0) = -383.61991713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9345877E-03 (-0.7755956E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1587472 magnetization
Broyden mixing:
rms(total) = 0.97335E-03 rms(broyden)= 0.97262E-03
rms(prec ) = 0.12036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7623
7.8280 4.2043 2.5633 2.5633 1.3774 1.3774 0.9842 0.9842 0.4230 1.0470
1.0470 0.9855 0.9855 1.0069 0.7958 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.98289859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38532394
PAW double counting = 18952.52811426 -18808.08664899
entropy T*S EENTRO = 0.02538409
eigenvalues EBANDS = -2148.71308928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61238880 eV
energy without entropy = -383.63777289 energy(sigma->0) = -383.62085016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5447517E-03 (-0.1802042E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1587910 magnetization
Broyden mixing:
rms(total) = 0.58932E-03 rms(broyden)= 0.58911E-03
rms(prec ) = 0.77374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
8.1842 4.8748 2.6129 2.6129 2.2936 1.0293 1.0293 0.4230 1.1060 1.1060
1.2565 1.2565 1.0180 1.0180 0.8136 0.8136 0.8640 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.95445377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38308757
PAW double counting = 18952.19306050 -18807.75141900
entropy T*S EENTRO = 0.02536307
eigenvalues EBANDS = -2148.73999770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61293355 eV
energy without entropy = -383.63829662 energy(sigma->0) = -383.62138791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4672008E-03 (-0.3093802E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1587259 magnetization
Broyden mixing:
rms(total) = 0.46848E-03 rms(broyden)= 0.46819E-03
rms(prec ) = 0.55434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
8.2492 5.2790 2.8924 2.6146 2.2696 0.9995 0.9995 1.0813 1.0813 1.4184
1.3500 0.4230 0.9410 0.9410 1.0088 1.0088 0.8724 0.8034 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.95295332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38398067
PAW double counting = 18951.58605187 -18807.14483957
entropy T*S EENTRO = 0.02535300
eigenvalues EBANDS = -2148.74241917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61340075 eV
energy without entropy = -383.63875375 energy(sigma->0) = -383.62185175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1501329E-03 (-0.1081285E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1586991 magnetization
Broyden mixing:
rms(total) = 0.46012E-03 rms(broyden)= 0.45993E-03
rms(prec ) = 0.50862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8357
8.4452 5.4576 2.9950 2.6596 2.1299 1.8283 1.0223 1.0223 1.1189 1.1189
0.4230 1.1830 1.1830 0.9642 0.9642 0.9230 0.9230 0.8182 0.8182 0.7159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.93274682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38392511
PAW double counting = 18951.16207085 -18806.72088850
entropy T*S EENTRO = 0.02534625
eigenvalues EBANDS = -2148.76268356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61355088 eV
energy without entropy = -383.63889714 energy(sigma->0) = -383.62199963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7068447E-04 (-0.4996236E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1587161 magnetization
Broyden mixing:
rms(total) = 0.34228E-03 rms(broyden)= 0.34217E-03
rms(prec ) = 0.37899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
8.6336 5.6023 3.1029 2.6286 2.3557 1.8056 0.4230 1.0067 1.0067 1.2173
1.2173 1.0197 1.0197 1.0469 1.0469 0.9523 0.9523 0.7979 0.7979 0.8549
0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.92047962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38360956
PAW double counting = 18951.04995644 -18806.60867454
entropy T*S EENTRO = 0.02534070
eigenvalues EBANDS = -2148.77479988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61362157 eV
energy without entropy = -383.63896227 energy(sigma->0) = -383.62206847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3919071E-04 (-0.2698428E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1587313 magnetization
Broyden mixing:
rms(total) = 0.23447E-03 rms(broyden)= 0.23438E-03
rms(prec ) = 0.26329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
8.6740 5.9916 3.4608 2.5285 2.5285 1.9455 1.1287 1.1287 1.0241 1.0241
0.4230 1.1952 1.1952 1.0920 1.0920 0.9610 0.9610 0.9202 0.9202 0.7979
0.7979 0.6931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.91676801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38369337
PAW double counting = 18951.13019953 -18806.68891220
entropy T*S EENTRO = 0.02533981
eigenvalues EBANDS = -2148.77863903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61366076 eV
energy without entropy = -383.63900057 energy(sigma->0) = -383.62210736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3841628E-04 (-0.2054506E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1587438 magnetization
Broyden mixing:
rms(total) = 0.94036E-04 rms(broyden)= 0.93783E-04
rms(prec ) = 0.11764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
8.8616 6.3664 3.7687 2.5409 2.5409 1.9063 1.2153 1.2153 1.0190 1.0190
1.3095 1.3095 0.4230 1.0539 1.0539 1.0422 1.0422 0.9259 0.9259 0.8279
0.8279 0.7929 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.90710508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38371275
PAW double counting = 18951.27562496 -18806.83430848
entropy T*S EENTRO = 0.02533886
eigenvalues EBANDS = -2148.78838795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61369917 eV
energy without entropy = -383.63903804 energy(sigma->0) = -383.62214546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2218025E-04 (-0.1192328E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1587519 magnetization
Broyden mixing:
rms(total) = 0.95418E-04 rms(broyden)= 0.95336E-04
rms(prec ) = 0.10785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
8.9493 6.5374 3.9762 2.5311 2.5311 1.8510 1.8510 1.1317 1.1317 1.0196
1.0196 1.1385 1.1385 0.4230 1.1152 1.1152 0.9402 0.9402 1.0114 1.0114
0.8353 0.8353 0.7545 0.7545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.89927009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38369396
PAW double counting = 18951.38351141 -18806.94218349
entropy T*S EENTRO = 0.02533945
eigenvalues EBANDS = -2148.79623837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61372136 eV
energy without entropy = -383.63906081 energy(sigma->0) = -383.62216784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9462023E-05 (-0.4364690E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1587519 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16141.98972018
-Hartree energ DENC = -22483.89708005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38374177
PAW double counting = 18951.42700042 -18806.98567172
entropy T*S EENTRO = 0.02533856
eigenvalues EBANDS = -2148.79848556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61373082 eV
energy without entropy = -383.63906937 energy(sigma->0) = -383.62217700
--------------------------------------------------------------------------------------------------------
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 -57.1838 2 -57.2328 3 -57.2945 4 -58.0499 5 -57.9544
6 -58.3780 7 -92.8634 8 -92.9136 9 -92.9716 10 -92.7681
11 -92.7402 12 -93.6642 13 -93.9718 14 -93.5383 15 -93.1871
16 -93.2802 17 -79.1999 18 -79.5976 19 -79.8780 20 -79.5071
21 -80.1110 22 -80.2452 23 -80.9771 24 -80.6369 25 -71.8763
26 -72.1037 27 -72.2528 28 -72.3385 29 -72.7752 30 -72.6295
31 -41.3267 32 -41.2456 33 -43.3054 34 -41.0458 35 -41.0066
36 -41.0722 37 -41.1272 38 -41.1289 39 -41.1384 40 -44.2011
41 -43.7497 42 -39.7498 43 -39.6615 44 -39.8090 45 -39.7983
46 -39.7211 47 -39.7604 48 -42.8346 49 -42.8454 50 -42.9512
51 -42.9670 52 -42.1560 53 -42.0854 54 -43.9572 55 -41.7423
56 -41.6926 57 -41.7858 58 -42.1910 59 -42.1629 60 -42.1426
61 -45.2649 62 -45.0596 63 -40.2771 64 -40.2434 65 -40.2376
66 -40.1991 67 -40.2185 68 -40.2113 69 -43.5076 70 -43.4927
71 -43.2834 72 -43.2980
E-fermi : -5.1082 XC(G=0): -1.0264 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4930 2.00000
2 -24.9298 2.00000
3 -24.6471 2.00000
4 -24.3842 2.00000
5 -24.1267 2.00000
6 -23.9219 2.00000
7 -23.7745 2.00000
8 -23.4027 2.00000
9 -20.9529 2.00000
10 -20.7348 2.00000
11 -20.4278 2.00000
12 -20.2560 2.00000
13 -19.9705 2.00000
14 -19.4447 2.00000
15 -17.6731 2.00000
16 -17.1884 2.00000
17 -16.7958 2.00000
18 -16.7758 2.00000
19 -16.2782 2.00000
20 -15.9786 2.00000
21 -14.2634 2.00000
22 -13.8637 2.00000
23 -13.4017 2.00000
24 -13.1590 2.00000
25 -13.0553 2.00000
26 -12.7556 2.00000
27 -12.6957 2.00000
28 -12.6731 2.00000
29 -12.1954 2.00000
30 -12.0947 2.00000
31 -11.9201 2.00000
32 -11.7171 2.00000
33 -11.6970 2.00000
34 -11.4442 2.00000
35 -11.3405 2.00000
36 -11.2449 2.00000
37 -11.0420 2.00000
38 -10.6404 2.00000
39 -10.4710 2.00000
40 -10.3252 2.00000
41 -10.2514 2.00000
42 -10.1367 2.00000
43 -9.9964 2.00000
44 -9.8581 2.00000
45 -9.8266 2.00000
46 -9.7371 2.00000
47 -9.6199 2.00000
48 -9.5841 2.00000
49 -9.5375 2.00000
50 -9.4972 2.00000
51 -9.3261 2.00000
52 -9.2492 2.00000
53 -9.1501 2.00000
54 -9.0778 2.00000
55 -8.9505 2.00000
56 -8.9290 2.00000
57 -8.9103 2.00000
58 -8.8619 2.00000
59 -8.6941 2.00000
60 -8.6130 2.00000
61 -8.4852 2.00000
62 -8.4509 2.00000
63 -8.3961 2.00000
64 -8.3763 2.00000
65 -8.3269 2.00000
66 -8.1643 2.00000
67 -7.9569 2.00000
68 -7.9299 2.00000
69 -7.7927 2.00000
70 -7.7284 2.00000
71 -7.6462 2.00000
72 -7.6014 2.00000
73 -7.4799 2.00000
74 -7.3530 2.00000
75 -7.3081 2.00000
76 -7.2794 2.00000
77 -7.2651 2.00000
78 -7.1265 2.00000
79 -7.0862 2.00000
80 -6.9243 2.00000
81 -6.6675 2.00000
82 -6.5168 2.00000
83 -6.5037 2.00000
84 -6.4562 2.00000
85 -6.4149 2.00000
86 -6.2660 2.00000
87 -6.0014 2.00000
88 -5.9053 2.00000
89 -5.7310 2.00010
90 -5.7150 2.00015
91 -5.3252 2.06368
92 -5.2530 1.93606
93 -1.1316 -0.00000
94 -0.6932 -0.00000
95 -0.4577 -0.00000
96 -0.4420 -0.00000
97 -0.2842 -0.00000
98 -0.2267 -0.00000
99 -0.0859 -0.00000
100 0.0421 -0.00000
101 0.0664 -0.00000
102 0.0905 -0.00000
103 0.1318 -0.00000
104 0.2568 0.00000
105 0.2996 0.00000
106 0.3454 0.00000
107 0.3846 0.00000
108 0.4634 0.00000
109 0.5038 0.00000
110 0.5297 0.00000
111 0.5531 0.00000
112 0.6241 0.00000
113 0.6297 0.00000
114 0.6997 0.00000
115 0.7036 0.00000
116 0.7332 0.00000
117 0.7676 0.00000
118 0.8144 0.00000
119 0.8505 0.00000
120 0.8760 0.00000
121 0.8921 0.00000
122 0.9184 0.00000
123 0.9556 0.00000
124 0.9649 0.00000
125 0.9839 0.00000
126 1.0182 0.00000
127 1.0425 0.00000
128 1.0657 0.00000
129 1.1055 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
10.156 13.504 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.504 17.956 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.295 -0.002 0.001 8.405 0.004 -0.002
-0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.396 0.003
-0.001 -0.002 0.001 -0.002 -4.289 -0.002 0.003 8.393
-0.002 -0.003 8.405 0.004 -0.002 -18.579 -0.008 0.004
0.009 0.012 0.004 8.396 0.003 -0.008 -18.563 -0.007
0.005 0.006 -0.002 0.003 8.393 0.004 -0.007 -18.557
total augmentation occupancy for first ion, spin component: 1
7.320 -3.111 0.058 -0.174 -0.099 0.008 -0.027 -0.016
-3.111 1.347 -0.042 0.139 0.075 -0.004 0.015 0.009
0.058 -0.042 1.599 -0.002 0.000 0.140 0.005 -0.003
-0.174 0.139 -0.002 1.602 -0.008 0.005 0.130 0.003
-0.099 0.075 0.000 -0.008 1.606 -0.003 0.003 0.126
0.008 -0.004 0.140 0.005 -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 4691.46373 5597.64891 5852.86477 1741.98643 965.36359 -2187.97306
Hartree 6444.45261 7664.31750 8375.11725 1478.46372 792.93024 -2006.31828
E(xc) -723.13300 -723.89049 -725.14168 0.70845 0.40803 -0.19327
Local -13070.41975-15239.26814-16263.87983 -3194.95416 -1730.80436 4198.82095
n-local -65.53508 -62.68483 -66.32920 0.53407 0.46445 0.49386
augment 8.22310 9.77109 13.51626 -1.32237 -1.09900 -0.13607
Kinetic 2692.30560 2729.84757 2789.77945 -24.11709 -27.11749 -4.78821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8800389 -11.4956455 -11.3102290 1.2990631 0.1454653 -0.0940955
in kB -1.7588416 -2.0464514 -2.0134436 0.2312588 0.0258957 -0.0167509
external PRESSURE = -1.9395789 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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-.755E+02 -.483E+02 -.252E+02 0.784E+02 0.541E+02 0.285E+02 -.292E+01 -.576E+01 -.329E+01 0.129E-04 -.460E-04 -.132E-04
-.475E+02 0.593E+01 0.876E+02 0.482E+02 -.556E+01 -.950E+02 -.700E+00 -.361E+00 0.724E+01 0.715E-05 -.891E-05 0.363E-04
0.596E+02 -.401E+01 0.612E+02 -.642E+02 0.711E+01 -.654E+02 0.477E+01 -.317E+01 0.425E+01 0.783E-04 -.875E-04 0.500E-04
-.310E+02 0.781E+02 0.505E+02 0.345E+02 -.830E+02 -.540E+02 -.357E+01 0.505E+01 0.350E+01 -.685E-04 0.537E-04 0.315E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.564E+02 0.594E+01 -.355E-13 0.327E-12 0.369E-12 0.103E+03 0.564E+02 -.594E+01 0.149E-02 0.579E-03 -.111E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96776 11.31970 6.19039 0.032284 -0.005741 0.002801
10.83974 9.08524 8.36742 0.050549 -0.051251 0.031095
13.72652 9.90616 5.90259 -0.038142 -0.033139 -0.011801
18.76903 12.53490 5.25568 0.021631 -0.010764 0.001227
17.79237 10.64377 7.54366 0.015585 0.001022 -0.003940
19.12699 14.64213 7.56425 0.003814 0.000958 0.006935
10.27717 10.78964 7.84758 -0.326844 -0.049592 -0.024380
12.81201 11.52910 6.12278 0.073341 -0.079756 0.013113
7.11638 10.84532 8.35825 -0.259010 -0.086209 0.117396
5.85049 9.11613 10.48473 -0.032426 0.043795 -0.067037
6.53990 7.92791 7.74669 -0.027771 0.064436 -0.010128
17.48144 11.28838 5.81873 0.026853 0.067115 0.052100
18.58708 14.30239 5.80643 0.046723 -0.001391 -0.006597
17.28817 8.78533 3.71746 -0.003116 0.118353 0.050168
16.35401 6.09761 4.71599 0.068248 0.104420 0.161500
19.30064 6.71679 4.74402 0.055766 0.029201 -0.027642
10.67015 11.92165 8.98725 -0.033873 0.014600 0.055710
8.62083 10.75836 7.74053 0.402761 0.010517 -0.067704
13.20471 12.23703 7.60021 0.006602 -0.017176 0.075451
13.18737 12.57296 4.88405 0.060296 -0.032878 -0.075161
16.00414 12.06011 5.74068 0.020565 0.190857 -0.007010
17.48154 9.99962 4.81188 -0.034491 -0.088532 -0.098663
16.94028 14.60217 5.63491 0.031155 0.013449 0.004547
19.41251 15.29079 4.75706 0.000250 0.018731 -0.019632
6.52419 9.28214 8.87262 0.027235 0.031478 -0.001515
6.35707 8.35202 6.08980 -0.005879 -0.012244 -0.001862
4.33597 9.89549 10.78970 0.016557 -0.016570 0.012063
17.66410 7.22483 4.36469 -0.023199 -0.024741 0.007359
20.53313 7.64162 3.97422 -0.066586 -0.041339 0.116924
15.64122 5.23882 3.41343 -0.062356 -0.110527 -0.297770
10.67591 10.60628 5.40386 -0.040060 -0.039717 -0.025091
10.50878 12.28703 5.93201 -0.062237 0.061905 -0.010468
11.56423 12.28989 8.84206 0.080175 0.033253 -0.005681
10.58098 8.31210 7.62837 -0.016388 0.007876 -0.013148
10.36950 8.80684 9.32296 -0.013520 0.009205 -0.002618
11.93028 9.05905 8.51742 -0.015421 0.006620 0.001740
14.80484 10.09712 5.85819 -0.037011 -0.048164 0.011676
13.44616 9.42117 4.95426 -0.061863 -0.012756 0.040860
13.54137 9.19765 6.72321 -0.074955 0.001954 -0.023810
14.13379 12.50495 7.70078 -0.020017 -0.057307 -0.022808
14.14143 12.56203 4.67701 -0.077683 -0.066537 -0.022396
7.06157 11.72838 9.56393 0.007848 0.010146 -0.008410
6.24540 11.40706 7.28587 0.005373 0.010142 -0.003341
5.64926 7.65477 10.69916 0.010377 -0.009003 0.002653
6.79568 9.70020 11.47557 0.011935 0.003545 0.013955
7.83769 7.19616 7.83411 0.008784 -0.013517 -0.008629
5.41110 7.03674 8.14648 0.001113 -0.003954 0.001293
7.16727 8.64647 5.55040 -0.006809 0.006836 0.006533
5.51681 8.82149 5.75891 0.030531 -0.007824 0.013038
4.31333 10.88835 11.01231 0.005435 -0.011495 -0.008894
3.49555 9.62075 10.28474 0.026104 0.005311 0.009709
19.77097 12.16974 5.53559 0.046263 0.031380 -0.034074
18.73104 12.54814 4.15094 0.040088 0.005679 0.012164
16.10685 13.04451 5.67743 0.069615 -0.096317 0.014526
18.75467 10.10949 7.59028 -0.023861 0.007515 0.019861
17.00401 9.93612 7.84398 0.005121 0.018240 -0.017374
17.81608 11.45534 8.28709 0.002499 -0.006139 -0.004864
18.96900 15.69773 7.83614 0.001704 0.000498 0.003847
20.19457 14.41384 7.70422 0.006012 -0.001388 0.009112
18.55717 14.03117 8.28056 0.001892 0.000414 -0.004889
16.62020 15.51659 5.58855 -0.001613 0.001399 -0.003756
19.95150 16.00287 5.13227 0.018554 0.030104 -0.000457
15.85880 8.74566 3.28644 0.011200 0.000258 0.005949
18.16664 9.10668 2.55618 -0.006191 -0.002758 0.007502
16.95374 5.08273 5.63426 -0.009338 0.009353 -0.013912
15.25025 6.85855 5.36609 0.009852 -0.009088 -0.015626
19.57984 6.83923 6.20572 -0.002838 0.005093 0.009228
19.41674 5.28873 4.32081 -0.004134 0.008502 0.001384
20.93264 8.45604 4.42997 0.015582 0.013080 0.003301
20.62253 7.69950 2.96584 0.009881 0.008966 -0.097501
14.96998 5.69935 2.79787 0.075993 -0.060405 0.088631
16.16260 4.52414 2.90374 -0.074514 0.102009 0.083237
-----------------------------------------------------------------------------------
total drift: 0.024337 0.019220 -0.003078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6137308172 eV
energy without entropy= -383.6390693745 energy(sigma->0) = -383.62217700
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.500 0.013 2.185
2 0.672 1.504 0.017 2.194
3 0.672 1.506 0.017 2.196
4 0.671 1.495 0.013 2.180
5 0.672 1.504 0.017 2.193
6 0.671 1.505 0.017 2.193
7 0.667 0.958 0.332 1.956
8 0.674 0.961 0.316 1.950
9 0.673 0.968 0.278 1.919
10 0.678 0.980 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.665 0.959 0.336 1.960
13 0.672 0.960 0.317 1.949
14 0.671 0.963 0.275 1.909
15 0.679 0.983 0.238 1.899
16 0.679 0.978 0.238 1.895
17 1.245 2.948 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.946 0.010 4.199
20 1.247 2.939 0.011 4.198
21 1.244 2.949 0.010 4.203
22 1.230 2.988 0.004 4.222
23 1.240 2.958 0.010 4.207
24 1.245 2.946 0.011 4.201
25 0.975 2.188 0.006 3.169
26 0.961 2.240 0.014 3.215
27 0.964 2.231 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.960 2.244 0.014 3.217
30 0.963 2.235 0.014 3.212
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
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 0.163 0.002 0.000 0.165
38 0.161 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 0.152 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 0.152 0.001 0.000 0.152
46 0.152 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 0.144 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 0.152
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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
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): 304.278
User time (sec): 299.351
System time (sec): 4.927
Elapsed time (sec): 304.394
Maximum memory used (kb): 2838984.
Average memory used (kb): N/A
Minor page faults: 234722
Major page faults: 0
Voluntary context switches: 3653