./iterations/neb0_image01_iter7_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
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 2024.09.28 23:42:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 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)
0.202485860 0.529207730 0.305672010
0.254477430 0.399042530 0.256814830
0.124271430 0.457980890 0.206923750
0.657678840 0.636629680 0.507000840
0.561074520 0.578926820 0.508202610
0.607748330 0.773763420 0.506893930
0.256406110 0.492196770 0.263848550
0.155811030 0.537668420 0.224627400
0.347911180 0.541449450 0.339850790
0.437104480 0.476913580 0.340704390
0.362285360 0.424270250 0.464298370
0.618180970 0.572837050 0.459113850
0.655345390 0.723288680 0.462145150
0.648516900 0.420201430 0.455514490
0.583586920 0.318777990 0.385129550
0.578512630 0.364675640 0.580021780
0.269041210 0.525355840 0.166058690
0.296449910 0.512416900 0.334778650
0.180321000 0.563454590 0.130366590
0.120480080 0.598814530 0.251617750
0.615948260 0.581057610 0.349452110
0.637926520 0.498047490 0.483430070
0.651087500 0.712509850 0.351668860
0.702884110 0.764675020 0.477824220
0.382674780 0.478513820 0.381520820
0.333138490 0.462086830 0.549719300
0.459070430 0.556628790 0.346881580
0.603157130 0.367995400 0.473645060
0.613693520 0.383434130 0.667084670
0.618648720 0.256092770 0.347821740
0.190900880 0.500572900 0.364114160
0.210354510 0.580018610 0.329822440
0.243509050 0.545422790 0.135290530
0.249325990 0.376035280 0.322639640
0.286197760 0.379979850 0.230059590
0.227709240 0.381920400 0.212150110
0.097753950 0.464159640 0.156865510
0.108737650 0.440218260 0.269114920
0.146683990 0.418161660 0.183304200
0.161829620 0.586594860 0.087202230
0.092091010 0.586463560 0.277662950
0.364284420 0.561364160 0.250067710
0.346770600 0.600207640 0.400916600
0.461079460 0.424528830 0.393245990
0.439189810 0.459620100 0.243937010
0.330788420 0.375137360 0.424064760
0.401732820 0.390038870 0.503618570
0.301519080 0.478582210 0.538807030
0.349126940 0.492487610 0.593720590
0.481914780 0.571597680 0.300918010
0.464924320 0.578830430 0.406787400
0.653562320 0.638180910 0.580107480
0.691743650 0.617880320 0.494575390
0.628223310 0.623450000 0.327616730
0.561228310 0.568987730 0.580309610
0.539003460 0.541999610 0.476391030
0.546649220 0.628879230 0.497324970
0.606986600 0.824170090 0.477491940
0.609798780 0.779260280 0.579848240
0.575674580 0.749577130 0.491695050
0.659066490 0.749933440 0.313723250
0.703290300 0.799685990 0.522444360
0.660048130 0.415113720 0.358743650
0.687703360 0.399780020 0.510317460
0.541847110 0.286792190 0.417950990
0.575449760 0.361637380 0.305502230
0.541291570 0.414060330 0.586301570
0.561301130 0.295222640 0.591802150
0.620286290 0.432039970 0.681984810
0.640733940 0.354339310 0.680171440
0.643259640 0.267152130 0.303529300
0.628186560 0.218303920 0.389034130
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)
0.20248586 0.52920773 0.30567201
0.25447743 0.39904253 0.25681483
0.12427143 0.45798089 0.20692375
0.65767884 0.63662968 0.50700084
0.56107452 0.57892682 0.50820261
0.60774833 0.77376342 0.50689393
0.25640611 0.49219677 0.26384855
0.15581103 0.53766842 0.22462740
0.34791118 0.54144945 0.33985079
0.43710448 0.47691358 0.34070439
0.36228536 0.42427025 0.46429837
0.61818097 0.57283705 0.45911385
0.65534539 0.72328868 0.46214515
0.64851690 0.42020143 0.45551449
0.58358692 0.31877799 0.38512955
0.57851263 0.36467564 0.58002178
0.26904121 0.52535584 0.16605869
0.29644991 0.51241690 0.33477865
0.18032100 0.56345459 0.13036659
0.12048008 0.59881453 0.25161775
0.61594826 0.58105761 0.34945211
0.63792652 0.49804749 0.48343007
0.65108750 0.71250985 0.35166886
0.70288411 0.76467502 0.47782422
0.38267478 0.47851382 0.38152082
0.33313849 0.46208683 0.54971930
0.45907043 0.55662879 0.34688158
0.60315713 0.36799540 0.47364506
0.61369352 0.38343413 0.66708467
0.61864872 0.25609277 0.34782174
0.19090088 0.50057290 0.36411416
0.21035451 0.58001861 0.32982244
0.24350905 0.54542279 0.13529053
0.24932599 0.37603528 0.32263964
0.28619776 0.37997985 0.23005959
0.22770924 0.38192040 0.21215011
0.09775395 0.46415964 0.15686551
0.10873765 0.44021826 0.26911492
0.14668399 0.41816166 0.18330420
0.16182962 0.58659486 0.08720223
0.09209101 0.58646356 0.27766295
0.36428442 0.56136416 0.25006771
0.34677060 0.60020764 0.40091660
0.46107946 0.42452883 0.39324599
0.43918981 0.45962010 0.24393701
0.33078842 0.37513736 0.42406476
0.40173282 0.39003887 0.50361857
0.30151908 0.47858221 0.53880703
0.34912694 0.49248761 0.59372059
0.48191478 0.57159768 0.30091801
0.46492432 0.57883043 0.40678740
0.65356232 0.63818091 0.58010748
0.69174365 0.61788032 0.49457539
0.62822331 0.62345000 0.32761673
0.56122831 0.56898773 0.58030961
0.53900346 0.54199961 0.47639103
0.54664922 0.62887923 0.49732497
0.60698660 0.82417009 0.47749194
0.60979878 0.77926028 0.57984824
0.57567458 0.74957713 0.49169505
0.65906649 0.74993344 0.31372325
0.70329030 0.79968599 0.52244436
0.66004813 0.41511372 0.35874365
0.68770336 0.39978002 0.51031746
0.54184711 0.28679219 0.41795099
0.57544976 0.36163738 0.30550223
0.54129157 0.41406033 0.58630157
0.56130113 0.29522264 0.59180215
0.62028629 0.43203997 0.68198481
0.64073394 0.35433931 0.68017144
0.64325964 0.26715213 0.30352930
0.62818656 0.21830392 0.38903413
position of ions in cartesian coordinates (Angst):
6.07457580 10.58415460 4.58508015
7.63432290 7.98085060 3.85222245
3.72814290 9.15961780 3.10385625
19.73036520 12.73259360 7.60501260
16.83223560 11.57853640 7.62303915
18.23244990 15.47526840 7.60340895
7.69218330 9.84393540 3.95772825
4.67433090 10.75336840 3.36941100
10.43733540 10.82898900 5.09776185
13.11313440 9.53827160 5.11056585
10.86856080 8.48540500 6.96447555
18.54542910 11.45674100 6.88670775
19.66036170 14.46577360 6.93217725
19.45550700 8.40402860 6.83271735
17.50760760 6.37555980 5.77694325
17.35537890 7.29351280 8.70032670
8.07123630 10.50711680 2.49088035
8.89349730 10.24833800 5.02167975
5.40963000 11.26909180 1.95549885
3.61440240 11.97629060 3.77426625
18.47844780 11.62115220 5.24178165
19.13779560 9.96094980 7.25145105
19.53262500 14.25019700 5.27503290
21.08652330 15.29350040 7.16736330
11.48024340 9.57027640 5.72281230
9.99415470 9.24173660 8.24578950
13.77211290 11.13257580 5.20322370
18.09471390 7.35990800 7.10467590
18.41080560 7.66868260 10.00627005
18.55946160 5.12185540 5.21732610
5.72702640 10.01145800 5.46171240
6.31063530 11.60037220 4.94733660
7.30527150 10.90845580 2.02935795
7.47977970 7.52070560 4.83959460
8.58593280 7.59959700 3.45089385
6.83127720 7.63840800 3.18225165
2.93261850 9.28319280 2.35298265
3.26212950 8.80436520 4.03672380
4.40051970 8.36323320 2.74956300
4.85488860 11.73189720 1.30803345
2.76273030 11.72927120 4.16494425
10.92853260 11.22728320 3.75101565
10.40311800 12.00415280 6.01374900
13.83238380 8.49057660 5.89868985
13.17569430 9.19240200 3.65905515
9.92365260 7.50274720 6.36097140
12.05198460 7.80077740 7.55427855
9.04557240 9.57164420 8.08210545
10.47380820 9.84975220 8.90580885
14.45744340 11.43195360 4.51377015
13.94772960 11.57660860 6.10181100
19.60686960 12.76361820 8.70161220
20.75230950 12.35760640 7.41863085
18.84669930 12.46900000 4.91425095
16.83684930 11.37975460 8.70464415
16.17010380 10.83999220 7.14586545
16.39947660 12.57758460 7.45987455
18.20959800 16.48340180 7.16237910
18.29396340 15.58520560 8.69772360
17.27023740 14.99154260 7.37542575
19.77199470 14.99866880 4.70584875
21.09870900 15.99371980 7.83666540
19.80144390 8.30227440 5.38115475
20.63110080 7.99560040 7.65476190
16.25541330 5.73584380 6.26926485
17.26349280 7.23274760 4.58253345
16.23874710 8.28120660 8.79452355
16.83903390 5.90445280 8.87703225
18.60858870 8.64079940 10.22977215
19.22201820 7.08678620 10.20257160
19.29778920 5.34304260 4.55293950
18.84559680 4.36607840 5.83551195
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2377
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447293E+04 (-0.4419431E+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 = 13801.67080251
-Hartree energ DENC = -19320.22231107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72977894
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02427344
eigenvalues EBANDS = -1103.75986562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.29263038 eV
energy without entropy = 1447.26835695 energy(sigma->0) = 1447.28453924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223107E+04 (-0.1145934E+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 = 13801.67080251
-Hartree energ DENC = -19320.22231107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72977894
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03570053
eigenvalues EBANDS = -2326.87860896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.18531414 eV
energy without entropy = 224.14961361 energy(sigma->0) = 224.17341397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872795E+03 (-0.5838427E+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 = 13801.67080251
-Hartree energ DENC = -19320.22231107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72977894
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03466168
eigenvalues EBANDS = -2914.15711168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09422743 eV
energy without entropy = -363.12888911 energy(sigma->0) = -363.10578133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043395E+02 (-0.7015768E+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 = 13801.67080251
-Hartree energ DENC = -19320.22231107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72977894
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03913530
eigenvalues EBANDS = -2984.59553956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52818170 eV
energy without entropy = -433.56731699 energy(sigma->0) = -433.54122680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572243E+01 (-0.1569744E+01)
number of electron 184.0000060 magnetization
augmentation part 8.2867696 magnetization
Broyden mixing:
rms(total) = 0.42613E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -19320.22231107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72977894
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939392
eigenvalues EBANDS = -2986.16804114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10042465 eV
energy without entropy = -435.13981857 energy(sigma->0) = -435.11355596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599667E+02 (-0.1480867E+02)
number of electron 184.0000045 magnetization
augmentation part 6.3927495 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -19749.11451084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04772144
PAW double counting = 10121.99764784 -9976.50727433
entropy T*S EENTRO = 0.04771825
eigenvalues EBANDS = -2531.48756587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10375541 eV
energy without entropy = -389.15147366 energy(sigma->0) = -389.11966149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476603E+01 (-0.1343959E+01)
number of electron 184.0000042 magnetization
augmentation part 6.1000525 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -19891.96771588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27110446
PAW double counting = 15016.69363262 -14871.92436199
entropy T*S EENTRO = 0.02904724
eigenvalues EBANDS = -2392.64136684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62715228 eV
energy without entropy = -385.65619953 energy(sigma->0) = -385.63683470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478354E+01 (-0.2062347E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1969258 magnetization
Broyden mixing:
rms(total) = 0.43115E+00 rms(broyden)= 0.43108E+00
rms(prec ) = 0.45068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.2763 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -19965.15019720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26400330
PAW double counting = 17234.40210823 -17089.84291697
entropy T*S EENTRO = 0.04195876
eigenvalues EBANDS = -2321.77626210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14879786 eV
energy without entropy = -384.19075663 energy(sigma->0) = -384.16278412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5467446E+00 (-0.1555346E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1675358 magnetization
Broyden mixing:
rms(total) = 0.13584E+00 rms(broyden)= 0.13567E+00
rms(prec ) = 0.15495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3104
2.2887 1.0920 0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20048.17325661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47887619
PAW double counting = 18920.02515277 -18775.77576819
entropy T*S EENTRO = 0.02706775
eigenvalues EBANDS = -2242.09663328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60205326 eV
energy without entropy = -383.62912102 energy(sigma->0) = -383.61107585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5541839E-01 (-0.4527150E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1599877 magnetization
Broyden mixing:
rms(total) = 0.98643E-01 rms(broyden)= 0.98479E-01
rms(prec ) = 0.11518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
2.3080 1.1201 0.9996 0.7874 0.7874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20064.37330243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89010763
PAW double counting = 18974.56399413 -18830.28203751
entropy T*S EENTRO = 0.02656296
eigenvalues EBANDS = -2226.28446776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54663487 eV
energy without entropy = -383.57319783 energy(sigma->0) = -383.55548919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3904483E-01 (-0.9248940E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1559247 magnetization
Broyden mixing:
rms(total) = 0.75505E-01 rms(broyden)= 0.75430E-01
rms(prec ) = 0.92197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.2430 1.3622 1.1247 1.1247 0.9030 0.5224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20074.09723813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11029609
PAW double counting = 19000.17569800 -18855.86745122
entropy T*S EENTRO = 0.04169662
eigenvalues EBANDS = -2216.78309951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50759004 eV
energy without entropy = -383.54928667 energy(sigma->0) = -383.52148892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1351204E-01 (-0.9156502E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1584949 magnetization
Broyden mixing:
rms(total) = 0.99674E-01 rms(broyden)= 0.99426E-01
rms(prec ) = 0.11286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
2.0101 2.0101 1.0665 1.0665 0.7554 0.7554 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20090.76495855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37502911
PAW double counting = 18984.04319465 -18839.67234481
entropy T*S EENTRO = 0.04511554
eigenvalues EBANDS = -2200.43262204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49407800 eV
energy without entropy = -383.53919354 energy(sigma->0) = -383.50911651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1916733E-01 (-0.1823122E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1543209 magnetization
Broyden mixing:
rms(total) = 0.66667E-01 rms(broyden)= 0.66341E-01
rms(prec ) = 0.79431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.1485 2.1485 1.0639 1.0639 0.8606 0.8606 0.4097 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20099.50742488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53242841
PAW double counting = 18973.48239724 -18829.09035788
entropy T*S EENTRO = 0.04659190
eigenvalues EBANDS = -2191.85105357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47491067 eV
energy without entropy = -383.52150257 energy(sigma->0) = -383.49044131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1079835E-01 (-0.5628465E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1517121 magnetization
Broyden mixing:
rms(total) = 0.30787E-01 rms(broyden)= 0.30533E-01
rms(prec ) = 0.41886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
2.6450 2.6450 1.1169 1.1169 0.9569 0.8855 0.8855 0.3860 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20109.93526171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70904907
PAW double counting = 18967.29487549 -18822.88116215
entropy T*S EENTRO = 0.04458457
eigenvalues EBANDS = -2181.60870570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46411232 eV
energy without entropy = -383.50869689 energy(sigma->0) = -383.47897384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2592961E-02 (-0.1168371E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1505246 magnetization
Broyden mixing:
rms(total) = 0.21023E-01 rms(broyden)= 0.21012E-01
rms(prec ) = 0.28199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
3.0066 2.5698 0.9285 0.9285 1.1592 1.1592 1.0949 0.7624 0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20128.50515044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97828777
PAW double counting = 18943.33035515 -18798.87888796
entropy T*S EENTRO = 0.04671451
eigenvalues EBANDS = -2163.34534650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46151936 eV
energy without entropy = -383.50823387 energy(sigma->0) = -383.47709086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6214743E-02 (-0.6881077E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1487177 magnetization
Broyden mixing:
rms(total) = 0.21990E-01 rms(broyden)= 0.21974E-01
rms(prec ) = 0.26952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
3.2800 2.5670 1.2071 1.2071 0.9666 0.9666 1.0248 0.8046 0.8046 0.3858
0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20136.80472243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06680174
PAW double counting = 18930.69052686 -18786.23460619
entropy T*S EENTRO = 0.04971981
eigenvalues EBANDS = -2155.14796200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46773410 eV
energy without entropy = -383.51745391 energy(sigma->0) = -383.48430737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8088421E-02 (-0.3920530E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1480461 magnetization
Broyden mixing:
rms(total) = 0.17592E-01 rms(broyden)= 0.17536E-01
rms(prec ) = 0.21212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
3.5913 2.5561 1.5952 1.1653 1.1653 1.0262 1.0262 0.8399 0.8325 0.8325
0.3865 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20143.41979792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10435112
PAW double counting = 18913.92555063 -18769.46301160
entropy T*S EENTRO = 0.05063555
eigenvalues EBANDS = -2148.58605840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47582252 eV
energy without entropy = -383.52645807 energy(sigma->0) = -383.49270104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9040921E-02 (-0.4833103E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1481198 magnetization
Broyden mixing:
rms(total) = 0.21551E-01 rms(broyden)= 0.21500E-01
rms(prec ) = 0.23680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
3.6111 2.5212 1.3056 1.3056 1.0175 1.0175 1.0820 0.7654 0.7654 0.7892
0.3867 0.3867 0.5782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20148.97037331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14145468
PAW double counting = 18909.76514638 -18765.30151394
entropy T*S EENTRO = 0.04941191
eigenvalues EBANDS = -2143.08149727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48486344 eV
energy without entropy = -383.53427536 energy(sigma->0) = -383.50133408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6080302E-03 (-0.9600214E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1485846 magnetization
Broyden mixing:
rms(total) = 0.12642E-01 rms(broyden)= 0.12631E-01
rms(prec ) = 0.14719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
3.6688 2.4663 1.6476 1.0769 1.0769 1.3481 1.0802 1.0802 0.8709 0.8709
0.3868 0.3868 0.4501 0.4501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20148.91212059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14161352
PAW double counting = 18910.43128849 -18765.96709740
entropy T*S EENTRO = 0.05003534
eigenvalues EBANDS = -2143.14048288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48425541 eV
energy without entropy = -383.53429075 energy(sigma->0) = -383.50093386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5544353E-02 (-0.4509536E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1481308 magnetization
Broyden mixing:
rms(total) = 0.10977E-01 rms(broyden)= 0.10977E-01
rms(prec ) = 0.12726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
4.9771 2.5057 2.3704 1.1900 1.1900 1.2756 1.0500 1.0500 0.8938 0.8680
0.8680 0.3868 0.3868 0.5014 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20151.32218664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15697208
PAW double counting = 18915.77697856 -18771.31497365
entropy T*S EENTRO = 0.04975534
eigenvalues EBANDS = -2140.74885356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48979977 eV
energy without entropy = -383.53955511 energy(sigma->0) = -383.50638488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8220717E-02 (-0.8639016E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1480184 magnetization
Broyden mixing:
rms(total) = 0.96282E-02 rms(broyden)= 0.96241E-02
rms(prec ) = 0.10687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
5.7552 2.6440 2.0023 2.0023 1.1857 1.1857 1.2084 1.0382 1.0382 0.9824
0.8705 0.8705 0.3868 0.3868 0.4806 0.4806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20155.53612258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17093759
PAW double counting = 18915.21776616 -18770.75360351
entropy T*S EENTRO = 0.04950952
eigenvalues EBANDS = -2136.55901577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49802048 eV
energy without entropy = -383.54753000 energy(sigma->0) = -383.51452366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6548191E-02 (-0.8928626E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1480251 magnetization
Broyden mixing:
rms(total) = 0.41197E-02 rms(broyden)= 0.40805E-02
rms(prec ) = 0.45939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
6.2056 2.8163 2.3612 1.2901 1.2901 1.2634 1.2634 1.1034 1.1034 1.1014
0.8200 0.8200 0.7479 0.3868 0.3868 0.4810 0.4810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20157.14305969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16817215
PAW double counting = 18916.02102007 -18771.55473442
entropy T*S EENTRO = 0.05008593
eigenvalues EBANDS = -2134.95856082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50456868 eV
energy without entropy = -383.55465460 energy(sigma->0) = -383.52126398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2242739E-02 (-0.1745871E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478868 magnetization
Broyden mixing:
rms(total) = 0.44802E-02 rms(broyden)= 0.44781E-02
rms(prec ) = 0.49622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
6.4547 2.9283 2.4086 1.3291 1.3291 1.4497 1.4497 1.0714 1.0714 0.9773
0.8668 0.8668 0.8672 0.8672 0.3868 0.3868 0.4781 0.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20157.55938264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16590575
PAW double counting = 18916.95503233 -18772.48915718
entropy T*S EENTRO = 0.04990464
eigenvalues EBANDS = -2134.54162243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50681141 eV
energy without entropy = -383.55671606 energy(sigma->0) = -383.52344629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2174872E-02 (-0.1011648E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479289 magnetization
Broyden mixing:
rms(total) = 0.19302E-02 rms(broyden)= 0.19227E-02
rms(prec ) = 0.22727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
6.8806 3.2742 2.3574 1.8312 1.8312 1.3469 1.2137 1.2137 1.1169 1.1169
0.8648 0.8648 0.9254 0.7950 0.7950 0.3868 0.3868 0.4784 0.4784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20157.84369405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16290594
PAW double counting = 18917.93515987 -18773.46882527
entropy T*S EENTRO = 0.05005462
eigenvalues EBANDS = -2134.25709552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50898629 eV
energy without entropy = -383.55904091 energy(sigma->0) = -383.52567116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2349215E-02 (-0.1469125E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1480661 magnetization
Broyden mixing:
rms(total) = 0.23524E-02 rms(broyden)= 0.23458E-02
rms(prec ) = 0.25975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
7.3607 3.8212 2.3375 2.0419 1.4764 1.4764 1.4179 1.0857 1.0857 1.0934
1.0934 0.8878 0.8878 0.8544 0.7743 0.7743 0.3868 0.3868 0.4784 0.4784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.11461203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15707877
PAW double counting = 18918.09875147 -18773.63184644
entropy T*S EENTRO = 0.04996684
eigenvalues EBANDS = -2133.98318222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51133550 eV
energy without entropy = -383.56130234 energy(sigma->0) = -383.52799111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8058037E-03 (-0.4061890E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1479999 magnetization
Broyden mixing:
rms(total) = 0.19374E-02 rms(broyden)= 0.19357E-02
rms(prec ) = 0.21282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
7.6721 3.6843 2.2566 2.2566 1.5382 1.5382 1.6239 1.0796 1.0796 1.2330
0.9894 0.9894 1.0407 0.8579 0.8579 0.8473 0.7764 0.3868 0.3868 0.4786
0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.25310063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15627766
PAW double counting = 18918.56640024 -18774.09979166
entropy T*S EENTRO = 0.05007326
eigenvalues EBANDS = -2133.84450829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51214130 eV
energy without entropy = -383.56221457 energy(sigma->0) = -383.52883239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5269032E-03 (-0.2625349E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1478963 magnetization
Broyden mixing:
rms(total) = 0.11803E-02 rms(broyden)= 0.11777E-02
rms(prec ) = 0.13051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
7.7412 4.2103 2.4266 2.4266 1.5811 1.5811 1.3447 1.3447 1.1230 1.1230
0.9711 0.9711 0.8685 0.8685 1.0346 0.9458 0.7730 0.7730 0.3868 0.3868
0.4785 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.35428411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15617254
PAW double counting = 18917.57962499 -18773.11313095
entropy T*S EENTRO = 0.05005589
eigenvalues EBANDS = -2133.74361466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51266821 eV
energy without entropy = -383.56272409 energy(sigma->0) = -383.52935350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3729872E-03 (-0.1732913E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1478661 magnetization
Broyden mixing:
rms(total) = 0.96943E-03 rms(broyden)= 0.96669E-03
rms(prec ) = 0.10495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
7.9740 4.3239 2.4229 2.4229 1.8288 1.8288 1.3341 1.3341 1.0698 1.0698
1.0695 1.0695 0.9938 0.9938 0.9606 0.8935 0.8935 0.6986 0.6986 0.3868
0.3868 0.4785 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.36551710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15524740
PAW double counting = 18917.70908405 -18773.24266040
entropy T*S EENTRO = 0.05000020
eigenvalues EBANDS = -2133.73170345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51304120 eV
energy without entropy = -383.56304140 energy(sigma->0) = -383.52970793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1307057E-03 (-0.8378085E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1479116 magnetization
Broyden mixing:
rms(total) = 0.54431E-03 rms(broyden)= 0.54134E-03
rms(prec ) = 0.59553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
8.1768 4.6385 2.5653 2.5653 2.0642 2.0642 1.2274 1.2274 1.0903 1.0903
1.0508 1.0508 1.0945 1.0945 0.8538 0.8538 0.8792 0.8417 0.7549 0.7549
0.3868 0.3868 0.4785 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.38852327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15503211
PAW double counting = 18917.87432845 -18773.40783159
entropy T*S EENTRO = 0.04997897
eigenvalues EBANDS = -2133.70866467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51317190 eV
energy without entropy = -383.56315087 energy(sigma->0) = -383.52983156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1699476E-03 (-0.4387527E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478963 magnetization
Broyden mixing:
rms(total) = 0.31092E-03 rms(broyden)= 0.31025E-03
rms(prec ) = 0.35782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
8.4667 5.2906 2.7195 2.6511 2.0009 2.0009 1.2457 1.2457 1.1395 1.1395
1.2478 1.2478 1.0931 1.0931 0.8919 0.8919 0.9061 0.9061 0.9047 0.3868
0.3868 0.4785 0.4785 0.6957 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.41283960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15505893
PAW double counting = 18917.93670566 -18773.47035277
entropy T*S EENTRO = 0.04998093
eigenvalues EBANDS = -2133.68440311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51334185 eV
energy without entropy = -383.56332278 energy(sigma->0) = -383.53000216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8985754E-04 (-0.4197534E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478831 magnetization
Broyden mixing:
rms(total) = 0.29625E-03 rms(broyden)= 0.29612E-03
rms(prec ) = 0.32756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
8.5448 5.4944 2.6882 2.6882 2.1587 2.1587 1.2501 1.2501 1.3280 1.3280
1.0984 1.0984 1.1094 1.1094 1.0175 1.0175 0.8657 0.8657 0.3868 0.3868
0.4785 0.4785 0.8654 0.8654 0.7145 0.7145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.42126029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15490549
PAW double counting = 18918.00135466 -18773.53502663
entropy T*S EENTRO = 0.04998238
eigenvalues EBANDS = -2133.67589542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51343171 eV
energy without entropy = -383.56341408 energy(sigma->0) = -383.53009250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5184911E-04 (-0.1574495E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478771 magnetization
Broyden mixing:
rms(total) = 0.22190E-03 rms(broyden)= 0.22158E-03
rms(prec ) = 0.25004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
8.6743 5.9639 3.1877 2.7543 2.0392 2.0392 2.1439 1.2495 1.2495 1.1306
1.1306 1.0635 1.0635 1.0941 1.0941 1.1561 0.3868 0.3868 0.4785 0.4785
0.8767 0.8767 1.0078 0.8522 0.8522 0.7005 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.42857315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15497113
PAW double counting = 18918.11796953 -18773.65160410
entropy T*S EENTRO = 0.04997140
eigenvalues EBANDS = -2133.66872646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51348356 eV
energy without entropy = -383.56345495 energy(sigma->0) = -383.53014069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3025898E-04 (-0.1628563E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1478923 magnetization
Broyden mixing:
rms(total) = 0.21039E-03 rms(broyden)= 0.20980E-03
rms(prec ) = 0.22563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
8.7006 6.0881 3.3781 2.5206 2.2584 2.2584 2.0877 1.3633 1.3633 1.1637
1.1637 1.0673 1.0673 1.1258 1.1258 0.9763 0.9763 0.8750 0.8750 0.9014
0.9014 0.3868 0.3868 0.4785 0.4785 0.7989 0.7104 0.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.43090599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15489784
PAW double counting = 18918.06845700 -18773.60206051
entropy T*S EENTRO = 0.04997212
eigenvalues EBANDS = -2133.66638239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51351381 eV
energy without entropy = -383.56348594 energy(sigma->0) = -383.53017119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1007623E-04 (-0.7705680E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1478901 magnetization
Broyden mixing:
rms(total) = 0.14418E-03 rms(broyden)= 0.14403E-03
rms(prec ) = 0.15311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
8.6735 6.4312 3.5745 2.3521 2.3521 2.5142 2.3439 1.3982 1.3982 1.0822
1.0822 1.1873 1.1873 1.0609 1.0609 1.0383 1.0383 0.8762 0.8762 0.9359
0.9004 0.9004 0.3868 0.3868 0.4785 0.4785 0.7081 0.7081 0.6981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.43343753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15493928
PAW double counting = 18918.01196541 -18773.54556653
entropy T*S EENTRO = 0.04998083
eigenvalues EBANDS = -2133.66391345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51352389 eV
energy without entropy = -383.56350472 energy(sigma->0) = -383.53018417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8021434E-05 (-0.3586476E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1478901 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.67080251
-Hartree energ DENC = -20158.43452606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15490179
PAW double counting = 18917.97025509 -18773.50383196
entropy T*S EENTRO = 0.04998426
eigenvalues EBANDS = -2133.66282314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51353191 eV
energy without entropy = -383.56351617 energy(sigma->0) = -383.53019333
--------------------------------------------------------------------------------------------------------
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 -57.5928 2 -57.4320 3 -57.9745 4 -57.6504 5 -57.5636
6 -58.0234 7 -93.0768 8 -93.5293 9 -93.0557 10 -92.7882
11 -92.7823 12 -93.1745 13 -93.5766 14 -93.1380 15 -92.8331
16 -92.7980 17 -79.3755 18 -79.7152 19 -80.4415 20 -80.2498
21 -79.4967 22 -79.8062 23 -80.5021 24 -80.3055 25 -71.9795
26 -72.2356 27 -72.2505 28 -71.9481 29 -72.1592 30 -72.3381
31 -41.7123 32 -41.6180 33 -43.4207 34 -41.2293 35 -41.1828
36 -41.2902 37 -41.7708 38 -41.8047 39 -41.7404 40 -44.7646
41 -44.6935 42 -39.7720 43 -39.7438 44 -39.7017 45 -39.7693
46 -39.7313 47 -39.8147 48 -42.9268 49 -42.9461 50 -42.9243
51 -42.9637 52 -41.7650 53 -41.6817 54 -43.5322 55 -41.3748
56 -41.3076 57 -41.4463 58 -41.8209 59 -41.8468 60 -41.7921
61 -44.8249 62 -44.7528 63 -39.9173 64 -39.8456 65 -39.8632
66 -39.8332 67 -39.7427 68 -39.7996 69 -42.9132 70 -42.9170
71 -43.0413 72 -43.0608
E-fermi : -5.1905 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0690 2.00000
2 -25.0163 2.00000
3 -24.5236 2.00000
4 -24.4574 2.00000
5 -24.1499 2.00000
6 -24.0658 2.00000
7 -23.6408 2.00000
8 -23.5340 2.00000
9 -20.5229 2.00000
10 -20.5093 2.00000
11 -20.3358 2.00000
12 -20.3239 2.00000
13 -19.5591 2.00000
14 -19.5356 2.00000
15 -17.2944 2.00000
16 -17.2363 2.00000
17 -16.7990 2.00000
18 -16.7088 2.00000
19 -16.3929 2.00000
20 -16.2852 2.00000
21 -13.7154 2.00000
22 -13.5999 2.00000
23 -13.3733 2.00000
24 -13.2351 2.00000
25 -12.8108 2.00000
26 -12.7698 2.00000
27 -12.5719 2.00000
28 -12.5195 2.00000
29 -12.2660 2.00000
30 -12.1407 2.00000
31 -11.7017 2.00000
32 -11.6272 2.00000
33 -11.4502 2.00000
34 -11.3580 2.00000
35 -11.3133 2.00000
36 -11.3094 2.00000
37 -10.5624 2.00000
38 -10.5214 2.00000
39 -10.2442 2.00000
40 -10.1825 2.00000
41 -10.0074 2.00000
42 -9.9313 2.00000
43 -9.8528 2.00000
44 -9.7911 2.00000
45 -9.6585 2.00000
46 -9.6298 2.00000
47 -9.5593 2.00000
48 -9.4861 2.00000
49 -9.4580 2.00000
50 -9.3929 2.00000
51 -9.2727 2.00000
52 -9.1700 2.00000
53 -9.1598 2.00000
54 -9.1003 2.00000
55 -9.0869 2.00000
56 -8.9520 2.00000
57 -8.8018 2.00000
58 -8.7274 2.00000
59 -8.6493 2.00000
60 -8.6346 2.00000
61 -8.4751 2.00000
62 -8.4501 2.00000
63 -8.2244 2.00000
64 -8.1959 2.00000
65 -8.1076 2.00000
66 -8.0798 2.00000
67 -7.9340 2.00000
68 -7.9280 2.00000
69 -7.8604 2.00000
70 -7.7984 2.00000
71 -7.5344 2.00000
72 -7.4727 2.00000
73 -7.4313 2.00000
74 -7.3573 2.00000
75 -7.1973 2.00000
76 -7.1050 2.00000
77 -7.0791 2.00000
78 -7.0476 2.00000
79 -6.8752 2.00000
80 -6.8628 2.00000
81 -6.7659 2.00000
82 -6.7389 2.00000
83 -6.7048 2.00000
84 -6.5715 2.00000
85 -6.0983 2.00000
86 -6.0429 2.00000
87 -5.9605 2.00000
88 -5.9004 2.00001
89 -5.4003 2.05895
90 -5.3973 2.05657
91 -5.3486 1.97502
92 -5.3276 1.90945
93 -0.8350 -0.00000
94 -0.7696 -0.00000
95 -0.3723 -0.00000
96 -0.3463 -0.00000
97 -0.2074 -0.00000
98 -0.1099 -0.00000
99 -0.0655 -0.00000
100 -0.0438 -0.00000
101 0.1388 0.00000
102 0.2369 0.00000
103 0.2842 0.00000
104 0.3340 0.00000
105 0.3720 0.00000
106 0.4075 0.00000
107 0.5098 0.00000
108 0.5218 0.00000
109 0.5409 0.00000
110 0.5971 0.00000
111 0.6346 0.00000
112 0.6610 0.00000
113 0.6720 0.00000
114 0.6974 0.00000
115 0.7503 0.00000
116 0.7587 0.00000
117 0.7994 0.00000
118 0.8164 0.00000
119 0.8293 0.00000
120 0.8440 0.00000
121 0.9052 0.00000
122 0.9159 0.00000
123 0.9241 0.00000
124 1.0298 0.00000
125 1.0492 0.00000
126 1.0802 0.00000
127 1.0984 0.00000
128 1.1127 0.00000
129 1.1406 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.204 -0.037 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.204 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.59681 3577.87701 5158.18408 590.64660 -452.94217 1366.60130
Hartree 7063.24306 5705.78611 7389.41468 491.55978 -380.01870 1323.77358
E(xc) -723.82226 -724.03913 -723.86384 0.27765 -0.29846 -0.11048
Local -14120.70314-11272.62625-14514.59157 -1074.10085 811.30397 -2692.17942
n-local -65.33684 -63.04510 -64.62698 0.07739 -0.26263 -1.27100
augment 10.96701 10.21210 10.06967 -0.36890 1.46657 -0.05986
Kinetic 2746.03950 2742.00726 2721.43383 -7.82511 20.70006 3.21771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2531056 -11.0652466 -11.2173841 0.2665690 -0.0513614 -0.0281711
in kB -2.0032745 -1.9698319 -1.9969154 0.0474545 -0.0091433 -0.0050150
external PRESSURE = -1.9900073 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.935E+02 -.309E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.113E+01 0.135E+01 0.328E+01 -.580E-04 0.266E-04 0.174E-03
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.313E+00 -.304E+01 -.263E+00 0.778E-04 -.184E-03 -.416E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.250E+00 -.155E-03 -.452E-04 -.176E-04
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.161E+00 0.259E+01 0.208E-04 0.825E-04 0.726E-04
0.884E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.284E+01 0.555E+00 0.123E+01 -.275E-03 0.169E-03 0.340E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.166E+01 0.125E+01 -.105E-03 0.545E-04 0.120E-03
0.786E+02 0.546E+02 -.178E+01 -.807E+02 -.564E+02 0.182E+00 0.220E+01 0.184E+01 0.160E+01 -.441E-06 -.810E-04 -.175E-03
0.112E+03 0.230E+02 -.218E+02 -.113E+03 -.259E+02 0.235E+02 0.154E+00 0.287E+01 -.162E+01 -.155E-03 0.114E-03 0.547E-04
-.317E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.251E+01 0.122E+01 0.609E-03 0.108E-04 0.314E-04
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.101E+01 0.865E+00 0.849E-05 0.347E-03 0.240E-04
0.904E+01 0.161E+03 -.741E+02 -.922E+01 -.164E+03 0.755E+02 0.183E+00 0.220E+01 -.138E+01 0.330E-03 0.296E-04 -.373E-03
-.239E+02 -.477E+02 -.467E+02 0.221E+02 0.505E+02 0.470E+02 0.176E+01 -.281E+01 -.369E+00 -.212E-03 0.411E-03 -.206E-03
-.371E+02 -.866E+02 -.564E+02 0.350E+02 0.862E+02 0.590E+02 0.200E+01 0.374E+00 -.263E+01 0.107E-03 0.672E-04 0.650E-05
-.201E+03 0.101E+03 0.503E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.216E+01 0.147E+01 0.278E-03 -.348E-03 -.281E-03
0.599E+02 0.958E+02 0.862E+02 -.617E+02 -.961E+02 -.878E+02 0.184E+01 0.357E+00 0.158E+01 -.868E-04 -.736E-04 -.130E-03
0.831E+02 0.107E+03 -.979E+02 -.844E+02 -.107E+03 0.998E+02 0.137E+01 0.194E+00 -.188E+01 -.105E-03 -.376E-04 0.627E-04
-.934E+02 -.653E+02 0.260E+03 0.129E+03 0.627E+02 -.270E+03 -.360E+02 0.260E+01 0.104E+02 0.262E-03 0.216E-05 -.251E-03
0.662E+02 -.555E+02 -.104E+03 -.732E+02 0.525E+02 0.121E+03 0.689E+01 0.296E+01 -.176E+02 0.431E-03 0.106E-04 0.235E-04
0.581E+02 -.111E+03 0.243E+03 -.243E+02 0.102E+03 -.241E+03 -.338E+02 0.878E+01 -.165E+01 -.839E-04 0.584E-04 -.296E-03
0.227E+03 -.228E+03 -.517E+02 -.211E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.855E+01 -.147E-03 0.114E-03 0.145E-03
-.202E+02 0.264E+02 0.288E+03 0.505E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.187E+02 -.103E-03 0.965E-04 -.351E-03
-.193E+03 0.454E+02 -.830E+02 0.198E+03 -.435E+02 0.977E+02 -.533E+01 -.186E+01 -.148E+02 0.540E-04 0.103E-03 -.284E-03
-.793E+02 -.116E+03 0.249E+03 0.686E+02 0.829E+02 -.254E+03 0.106E+02 0.328E+02 0.560E+01 0.157E-04 0.565E-04 -.326E-03
-.304E+03 -.170E+03 -.282E+02 0.330E+03 0.156E+03 0.478E+01 -.263E+02 0.139E+02 0.234E+02 0.831E-04 0.178E-04 0.273E-05
-.183E+02 0.485E+02 -.590E+01 0.181E+02 -.501E+02 0.625E+01 0.115E+00 0.162E+01 -.340E+00 0.536E-03 0.144E-03 -.164E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.559E+02 0.203E+03 -.115E+01 0.152E+02 -.307E+01 0.156E-03 0.190E-03 -.160E-03
-.130E+02 -.120E+03 0.601E+02 -.806E+00 0.121E+03 -.647E+02 0.138E+02 -.170E+00 0.466E+01 -.328E-03 0.351E-04 -.160E-03
-.286E+02 0.124E+03 0.411E+00 0.276E+02 -.124E+03 -.270E-01 0.106E+01 0.634E+00 -.411E+00 0.276E-04 -.198E-03 -.418E-03
-.602E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.134E+02 0.530E+01 -.608E+01 0.232E-03 0.704E-04 0.881E-04
-.679E+02 0.180E+03 0.986E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.117E+01 0.591E+01 -.348E-06 0.183E-04 -.598E-05
0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.270E-04 -.669E-05 0.686E-04
0.788E+01 -.737E+02 -.428E+02 -.675E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.617E-05 0.395E-04 0.494E-04
0.443E+02 -.462E+02 0.773E+02 -.504E+02 0.496E+02 -.812E+02 0.615E+01 -.334E+01 0.395E+01 0.577E-04 -.992E-05 -.309E-04
0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.654E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.157E-04 -.370E-04 0.663E-05
-.375E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.388E-04 -.384E-04 -.159E-04
0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.181E-04 -.413E-04 -.199E-04
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 -.257E-04 -.184E-05 -.160E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.292E-04 -.420E-05 0.274E-04
0.188E+01 0.677E+02 0.277E+02 0.136E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 -.583E-05 -.259E-04 -.181E-04
0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.642E+02 -.988E+02 0.458E+01 -.402E+01 0.566E+01 -.146E-04 0.984E-05 -.484E-04
0.112E+03 0.287E+00 -.449E+02 -.119E+03 -.216E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.687E-04 0.319E-04 -.952E-05
-.141E+02 -.343E+02 0.481E+02 0.152E+02 0.351E+02 -.510E+02 -.102E+01 -.865E+00 0.287E+01 0.817E-04 -.107E-04 0.230E-04
0.637E+01 -.625E+02 -.270E+02 -.643E+01 0.649E+02 0.289E+02 0.609E-01 -.245E+01 -.190E+01 0.677E-04 -.517E-05 -.391E-05
-.169E+02 0.409E+02 -.861E+01 0.184E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.589E-04 0.673E-04 -.461E-04
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.728E+00 0.299E+01 0.263E-05 0.520E-04 0.695E-04
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.214E+00 0.195E+01 0.205E+01 0.125E+01 0.396E-04 -.140E-04 -.407E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.397E-04 0.199E-04 -.587E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 -.128E-03 0.680E-04 -.245E-04
-.197E+02 -.432E+02 -.780E+02 0.231E+02 0.475E+02 0.828E+02 -.338E+01 -.421E+01 -.474E+01 0.938E-04 0.116E-03 0.796E-04
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.408E+02 -.718E+02 -.479E+01 -.217E+01 0.494E+01 -.183E-03 -.743E-04 0.137E-03
-.572E+01 -.538E+02 -.598E+02 0.689E+01 0.570E+02 0.661E+02 -.116E+01 -.319E+01 -.633E+01 -.691E-04 -.108E-03 -.212E-03
-.194E+02 -.999E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.547E+00 -.102E+00 -.523E+01 -.979E-05 0.247E-04 0.511E-04
-.926E+02 0.163E+02 -.781E+01 0.976E+02 -.182E+02 0.697E+01 -.490E+01 0.182E+01 0.843E+00 0.285E-04 0.959E-05 -.250E-05
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.769E+02 -.296E+01 -.688E+01 0.288E+01 -.286E-04 -.332E-04 -.380E-04
0.163E+02 -.332E+01 -.800E+02 -.163E+02 0.232E+01 0.853E+02 0.281E-01 0.998E+00 -.529E+01 -.568E-04 0.416E-04 0.390E-04
0.465E+02 0.254E+02 0.764E+01 -.498E+02 -.290E+02 -.997E+01 0.326E+01 0.364E+01 0.233E+01 -.992E-04 0.217E-04 -.333E-04
0.424E+02 -.632E+02 -.926E+01 -.446E+02 0.680E+02 0.848E+01 0.214E+01 -.482E+01 0.780E+00 -.620E-04 0.169E-04 0.327E-05
0.115E+02 -.816E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.164E-04 -.838E-05 0.185E-04
0.474E+01 -.349E+02 -.734E+02 -.451E+01 0.355E+02 0.787E+02 -.229E+00 -.554E+00 -.532E+01 -.178E-04 0.257E-05 0.528E-04
0.626E+02 -.139E+02 -.371E+00 -.673E+02 0.116E+02 -.729E+00 0.473E+01 0.232E+01 0.110E+01 -.383E-04 -.685E-05 0.174E-04
-.348E+02 -.886E+02 0.866E+02 0.369E+02 0.949E+02 -.916E+02 -.204E+01 -.628E+01 0.504E+01 -.210E-05 -.114E-04 -.403E-04
-.368E+02 -.901E+02 -.711E+02 0.371E+02 0.962E+02 0.768E+02 -.353E+00 -.606E+01 -.569E+01 -.160E-05 -.911E-04 -.592E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.539E+02 -.724E+00 0.158E+00 0.298E+01 0.430E-04 -.115E-04 -.470E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.842E+00 -.171E+01 0.771E-04 -.328E-04 -.254E-04
0.384E+02 0.423E+02 -.572E+00 -.410E+02 -.437E+02 0.156E+01 0.263E+01 0.134E+01 -.984E+00 -.330E-04 -.118E-04 -.259E-04
0.819E+01 0.481E+00 0.514E+02 -.873E+01 0.130E+01 -.539E+02 0.537E+00 -.179E+01 0.249E+01 -.230E-04 0.319E-05 -.180E-04
0.395E+02 -.360E+01 -.263E+02 -.418E+02 0.560E+01 0.265E+02 0.231E+01 -.201E+01 -.198E+00 -.923E-04 0.483E-04 -.165E-05
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.589E+02 0.250E+02 0.110E+01 0.285E+01 -.393E+00 -.344E-04 -.573E-04 -.182E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.686E+01 -.166E+01 -.456E-05 -.445E-04 0.159E-04
-.748E+02 0.569E+02 -.444E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.320E-04 0.430E-04 -.101E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.693E+02 -.514E+01 -.153E+01 0.478E+01 0.185E-04 0.189E-04 0.272E-05
-.344E+02 0.828E+02 -.332E+02 0.363E+02 -.882E+02 0.375E+02 -.195E+01 0.539E+01 -.431E+01 0.430E-05 0.485E-05 0.926E-05
-----------------------------------------------------------------------------------------------
0.394E+02 -.584E+02 -.319E+02 0.291E-12 -.128E-12 -.661E-12 -.394E+02 0.584E+02 0.319E+02 0.101E-02 0.122E-02 -.299E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07458 10.58415 4.58508 0.011278 -0.005148 -0.017733
7.63432 7.98085 3.85222 0.007412 -0.015828 0.003187
3.72814 9.15962 3.10386 0.000285 -0.013665 -0.001575
19.73037 12.73259 7.60501 -0.003498 0.020136 0.014404
16.83224 11.57854 7.62304 0.005084 0.002788 -0.015692
18.23245 15.47527 7.60341 -0.006315 -0.018987 0.000320
7.69218 9.84394 3.95773 0.029862 0.012930 0.000909
4.67433 10.75337 3.36941 -0.002374 0.003980 0.018706
10.43734 10.82899 5.09776 -0.000641 -0.043685 0.017163
13.11313 9.53827 5.11057 -0.007340 0.011481 -0.000538
10.86856 8.48540 6.96448 -0.005169 0.020218 -0.003493
18.54543 11.45674 6.88671 0.007861 -0.028335 0.004676
19.66036 14.46577 6.93218 -0.048663 -0.013622 -0.006343
19.45551 8.40403 6.83272 0.003671 -0.007812 0.000712
17.50761 6.37556 5.77694 0.023735 0.014544 -0.016655
17.35538 7.29351 8.70033 -0.009823 -0.004441 0.042976
8.07124 10.50712 2.49088 -0.000928 -0.012683 0.005434
8.89350 10.24834 5.02168 -0.018221 -0.006930 -0.017093
5.40963 11.26909 1.95550 0.002855 -0.004259 -0.004223
3.61440 11.97629 3.77427 0.006746 -0.000466 0.001369
18.47845 11.62115 5.24178 0.004430 0.009842 0.000737
19.13780 9.96095 7.25145 -0.003416 0.027549 0.000976
19.53263 14.25020 5.27503 0.015974 0.000284 -0.000391
21.08652 15.29350 7.16736 0.034608 0.013815 -0.008008
11.48024 9.57028 5.72281 -0.011596 0.002170 0.008727
9.99415 9.24174 8.24579 -0.004909 -0.008652 -0.007920
13.77211 11.13258 5.20322 -0.001733 0.005381 0.021287
18.09471 7.35991 7.10468 0.014619 0.004394 -0.026879
18.41081 7.66868 10.00627 -0.002713 -0.008133 -0.008671
18.55946 5.12186 5.21733 -0.006262 0.013492 -0.007191
5.72703 10.01146 5.46171 -0.007615 -0.003216 0.008676
6.31064 11.60037 4.94734 0.001262 0.010054 -0.000270
7.30527 10.90846 2.02936 -0.004583 0.004118 -0.006881
7.47978 7.52071 4.83959 -0.002894 -0.003907 0.005154
8.58593 7.59960 3.45089 -0.005715 0.003482 0.002585
6.83128 7.63841 3.18225 -0.008399 -0.001283 -0.005670
2.93262 9.28319 2.35298 -0.000807 0.002011 0.000219
3.26213 8.80437 4.03672 0.000360 0.006228 -0.004279
4.40052 8.36323 2.74956 -0.008487 0.004190 0.002373
4.85489 11.73190 1.30803 -0.005124 0.005260 -0.005861
2.76273 11.72927 4.16494 -0.002157 -0.005780 0.002938
10.92853 11.22728 3.75102 0.011290 0.012747 -0.024599
10.40312 12.00415 6.01375 -0.000936 0.019240 0.012701
13.83238 8.49058 5.89869 0.007296 -0.017151 0.006791
13.17569 9.19240 3.65906 0.000735 -0.004488 -0.007633
9.92365 7.50275 6.36097 0.001163 -0.002475 -0.004213
12.05198 7.80078 7.55428 0.006766 -0.004623 0.000078
9.04557 9.57164 8.08211 -0.001076 -0.005597 -0.005454
10.47381 9.84975 8.90581 0.002847 0.005114 0.003810
14.45744 11.43195 4.51377 0.016257 0.002273 -0.020011
13.94773 11.57661 6.10181 -0.000297 -0.003830 0.002196
19.60687 12.76362 8.70161 0.002397 0.001646 -0.009434
20.75231 12.35761 7.41863 0.009730 -0.000201 -0.004983
18.84670 12.46900 4.91425 -0.003749 -0.009564 0.002667
16.83685 11.37975 8.70464 -0.006094 -0.001257 0.020536
16.17010 10.83999 7.14587 -0.003576 -0.005252 0.003155
16.39948 12.57758 7.45987 -0.006137 0.002710 0.001701
18.20960 16.48340 7.16238 -0.000629 0.011209 -0.002335
18.29396 15.58521 8.69772 0.000978 0.003334 -0.004984
17.27024 14.99154 7.37543 0.008981 0.007764 0.003845
19.77199 14.99867 4.70585 0.003074 -0.001493 -0.000744
21.09871 15.99372 7.83667 -0.001492 0.014309 0.012625
19.80144 8.30227 5.38115 -0.001755 0.000622 0.007480
20.63110 7.99560 7.65476 -0.002118 -0.000485 0.000276
16.25541 5.73584 6.26926 -0.016174 -0.003645 0.006313
17.26349 7.23275 4.58253 -0.000373 -0.003474 0.007803
16.23875 8.28121 8.79452 0.000765 -0.010148 0.000493
16.83903 5.90445 8.87703 0.006445 0.004286 -0.003616
18.60859 8.64080 10.22977 -0.002467 -0.003034 -0.003994
19.22202 7.08679 10.20257 -0.009708 0.009071 -0.001108
19.29779 5.34304 4.55294 -0.011381 -0.000707 0.002908
18.84560 4.36608 5.83551 -0.001424 -0.008414 -0.000431
-----------------------------------------------------------------------------------
total drift: 0.000887 -0.009305 -0.003910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5135319118 eV
energy without entropy= -383.5635161707 energy(sigma->0) = -383.53019333
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.984 0.238 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
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 0.152 0.001 0.000 0.153
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 0.160 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 0.161
54 0.148 0.006 0.000 0.154
55 0.162 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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 723.448
User time (sec): 648.437
System time (sec): 75.011
Elapsed time (sec): 726.120
Maximum memory used (kb): 1307720.
Average memory used (kb): N/A
Minor page faults: 392348
Major page faults: 0
Voluntary context switches: 13374