iterations/neb0_image08_iter15_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:16:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.465 0.514 0.412- 39 1.09 38 1.09 37 1.09 8 1.85
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.518 0.394 0.465- 55 1.09 56 1.09 57 1.09 12 1.85
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.570 0.419- 20 1.66 19 1.68 3 1.85 1 1.85
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.576 0.389 0.426- 21 1.65 22 1.65 5 1.85 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.515- 40 0.97 8 1.68
20 0.417 0.620 0.330- 41 0.97 8 1.66
21 0.605 0.341 0.494- 54 0.98 12 1.65
22 0.597 0.466 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 15 1.75 16 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.639 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.522- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.413- 3 1.09
38 0.464 0.482 0.353- 3 1.09
39 0.464 0.482 0.470- 3 1.09
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.500 0.425 0.416- 5 1.09
56 0.515 0.420 0.529- 5 1.09
57 0.499 0.347 0.465- 5 1.09
58 0.493 0.204 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.50
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.678 0.605- 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)
0.362188740 0.525698600 0.423564340
0.374978710 0.416634600 0.569973080
0.465121430 0.514466150 0.411504200
0.579640330 0.357073150 0.308246960
0.517847500 0.394244020 0.464511750
0.502740100 0.257399170 0.266794130
0.343305200 0.492566470 0.534610360
0.416246530 0.570451060 0.418592920
0.238062150 0.476176890 0.557243550
0.182413220 0.393160370 0.680570340
0.234050700 0.327433290 0.524693520
0.576132700 0.389410750 0.425619990
0.563645780 0.268018590 0.290419540
0.641057690 0.510338550 0.458928230
0.632105100 0.619220530 0.596341650
0.601747290 0.645230190 0.406916710
0.346612060 0.552816360 0.609842260
0.290416420 0.470472590 0.526644640
0.418998190 0.612502400 0.515137960
0.417246360 0.620175810 0.330117740
0.604680070 0.341027800 0.493738770
0.597240170 0.465531660 0.430278640
0.578937290 0.229347010 0.384660400
0.593342790 0.231092070 0.210501630
0.218449220 0.397456910 0.588705050
0.235271380 0.339768480 0.411071310
0.134874630 0.441456830 0.673412080
0.625651660 0.591423590 0.486255570
0.612862870 0.625927920 0.297336860
0.684949160 0.639087030 0.632863110
0.361977190 0.485258350 0.373504340
0.337289310 0.562653060 0.401526660
0.370367140 0.585005070 0.596788040
0.371644610 0.375609070 0.521515420
0.362317410 0.398549680 0.634487760
0.410694570 0.427586650 0.578291580
0.497776820 0.538471330 0.412619510
0.463838280 0.482282290 0.352977340
0.464373960 0.482312400 0.470002000
0.444463160 0.641527240 0.524648740
0.446231930 0.627533150 0.303037460
0.232322220 0.521858670 0.635227990
0.212588120 0.502773490 0.479528670
0.169543880 0.321475890 0.688702530
0.205461850 0.417524150 0.762437330
0.279967820 0.305798140 0.549630450
0.200909920 0.274076920 0.545039200
0.261690680 0.363860520 0.383199450
0.206782100 0.350532130 0.377144100
0.134711710 0.489073880 0.697123680
0.112223410 0.435531800 0.623587370
0.560178020 0.388862410 0.262362830
0.614917160 0.362238590 0.288631230
0.601994610 0.294149320 0.475996960
0.500405660 0.424990060 0.416053760
0.514861950 0.419722430 0.528716320
0.499117480 0.347258160 0.465489320
0.493409010 0.204288020 0.262169400
0.493471810 0.281528830 0.203407120
0.482325190 0.280243250 0.319591760
0.581620920 0.180984590 0.382436970
0.580136670 0.226987510 0.151782890
0.663201370 0.481716570 0.539712960
0.672881450 0.510109560 0.382339800
0.604633870 0.681301120 0.602990400
0.615797070 0.566296930 0.658007730
0.551957830 0.644370320 0.414619380
0.618714150 0.714130860 0.425082250
0.596537070 0.587556590 0.267339090
0.644413860 0.629518050 0.273149970
0.706337330 0.601776100 0.650595240
0.701928000 0.678194320 0.605493990
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)
0.36218874 0.52569860 0.42356434
0.37497871 0.41663460 0.56997308
0.46512143 0.51446615 0.41150420
0.57964033 0.35707315 0.30824696
0.51784750 0.39424402 0.46451175
0.50274010 0.25739917 0.26679413
0.34330520 0.49256647 0.53461036
0.41624653 0.57045106 0.41859292
0.23806215 0.47617689 0.55724355
0.18241322 0.39316037 0.68057034
0.23405070 0.32743329 0.52469352
0.57613270 0.38941075 0.42561999
0.56364578 0.26801859 0.29041954
0.64105769 0.51033855 0.45892823
0.63210510 0.61922053 0.59634165
0.60174729 0.64523019 0.40691671
0.34661206 0.55281636 0.60984226
0.29041642 0.47047259 0.52664464
0.41899819 0.61250240 0.51513796
0.41724636 0.62017581 0.33011774
0.60468007 0.34102780 0.49373877
0.59724017 0.46553166 0.43027864
0.57893729 0.22934701 0.38466040
0.59334279 0.23109207 0.21050163
0.21844922 0.39745691 0.58870505
0.23527138 0.33976848 0.41107131
0.13487463 0.44145683 0.67341208
0.62565166 0.59142359 0.48625557
0.61286287 0.62592792 0.29733686
0.68494916 0.63908703 0.63286311
0.36197719 0.48525835 0.37350434
0.33728931 0.56265306 0.40152666
0.37036714 0.58500507 0.59678804
0.37164461 0.37560907 0.52151542
0.36231741 0.39854968 0.63448776
0.41069457 0.42758665 0.57829158
0.49777682 0.53847133 0.41261951
0.46383828 0.48228229 0.35297734
0.46437396 0.48231240 0.47000200
0.44446316 0.64152724 0.52464874
0.44623193 0.62753315 0.30303746
0.23232222 0.52185867 0.63522799
0.21258812 0.50277349 0.47952867
0.16954388 0.32147589 0.68870253
0.20546185 0.41752415 0.76243733
0.27996782 0.30579814 0.54963045
0.20090992 0.27407692 0.54503920
0.26169068 0.36386052 0.38319945
0.20678210 0.35053213 0.37714410
0.13471171 0.48907388 0.69712368
0.11222341 0.43553180 0.62358737
0.56017802 0.38886241 0.26236283
0.61491716 0.36223859 0.28863123
0.60199461 0.29414932 0.47599696
0.50040566 0.42499006 0.41605376
0.51486195 0.41972243 0.52871632
0.49911748 0.34725816 0.46548932
0.49340901 0.20428802 0.26216940
0.49347181 0.28152883 0.20340712
0.48232519 0.28024325 0.31959176
0.58162092 0.18098459 0.38243697
0.58013667 0.22698751 0.15178289
0.66320137 0.48171657 0.53971296
0.67288145 0.51010956 0.38233980
0.60463387 0.68130112 0.60299040
0.61579707 0.56629693 0.65800773
0.55195783 0.64437032 0.41461938
0.61871415 0.71413086 0.42508225
0.59653707 0.58755659 0.26733909
0.64441386 0.62951805 0.27314997
0.70633733 0.60177610 0.65059524
0.70192800 0.67819432 0.60549399
position of ions in cartesian coordinates (Angst):
10.86566220 10.51397200 6.35346510
11.24936130 8.33269200 8.54959620
13.95364290 10.28932300 6.17256300
17.38920990 7.14146300 4.62370440
15.53542500 7.88488040 6.96767625
15.08220300 5.14798340 4.00191195
10.29915600 9.85132940 8.01915540
12.48739590 11.40902120 6.27889380
7.14186450 9.52353780 8.35865325
5.47239660 7.86320740 10.20855510
7.02152100 6.54866580 7.87040280
17.28398100 7.78821500 6.38429985
16.90937340 5.36037180 4.35629310
19.23173070 10.20677100 6.88392345
18.96315300 12.38441060 8.94512475
18.05241870 12.90460380 6.10375065
10.39836180 11.05632720 9.14763390
8.71249260 9.40945180 7.89966960
12.56994570 12.25004800 7.72706940
12.51739080 12.40351620 4.95176610
18.14040210 6.82055600 7.40608155
17.91720510 9.31063320 6.45417960
17.36811870 4.58694020 5.76990600
17.80028370 4.62184140 3.15752445
6.55347660 7.94913820 8.83057575
7.05814140 6.79536960 6.16606965
4.04623890 8.82913660 10.10118120
18.76954980 11.82847180 7.29383355
18.38588610 12.51855840 4.46005290
20.54847480 12.78174060 9.49294665
10.85931570 9.70516700 5.60256510
10.11867930 11.25306120 6.02289990
11.11101420 11.70010140 8.95182060
11.14933830 7.51218140 7.82273130
10.86952230 7.97099360 9.51731640
12.32083710 8.55173300 8.67437370
14.93330460 10.76942660 6.18929265
13.91514840 9.64564580 5.29466010
13.93121880 9.64624800 7.05003000
13.33389480 12.83054480 7.86973110
13.38695790 12.55066300 4.54556190
6.96966660 10.43717340 9.52841985
6.37764360 10.05546980 7.19293005
5.08631640 6.42951780 10.33053795
6.16385550 8.35048300 11.43655995
8.39903460 6.11596280 8.24445675
6.02729760 5.48153840 8.17558800
7.85072040 7.27721040 5.74799175
6.20346300 7.01064260 5.65716150
4.04135130 9.78147760 10.45685520
3.36670230 8.71063600 9.35381055
16.80534060 7.77724820 3.93544245
18.44751480 7.24477180 4.32946845
18.05983830 5.88298640 7.13995440
15.01216980 8.49980120 6.24080640
15.44585850 8.39444860 7.93074480
14.97352440 6.94516320 6.98233980
14.80227030 4.08576040 3.93254100
14.80415430 5.63057660 3.05110680
14.46975570 5.60486500 4.79387640
17.44862760 3.61969180 5.73655455
17.40410010 4.53975020 2.27674335
19.89604110 9.63433140 8.09569440
20.18644350 10.20219120 5.73509700
18.13901610 13.62602240 9.04485600
18.47391210 11.32593860 9.87011595
16.55873490 12.88740640 6.21929070
18.56142450 14.28261720 6.37623375
17.89611210 11.75113180 4.01008635
19.33241580 12.59036100 4.09724955
21.19011990 12.03552200 9.75892860
21.05784000 13.56388640 9.08240985
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 4256 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1510656E+04 (-0.4357006E+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 = 15744.49571281
-Hartree energ DENC = -21256.94037428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41011557
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00410241
eigenvalues EBANDS = -1047.15491256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.65639131 eV
energy without entropy = 1510.66049372 energy(sigma->0) = 1510.65775878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1257201E+04 (-0.1179533E+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 = 15744.49571281
-Hartree energ DENC = -21256.94037428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41011557
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01851008
eigenvalues EBANDS = -2304.37867081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.45524555 eV
energy without entropy = 253.43673547 energy(sigma->0) = 253.44907552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6110749E+03 (-0.6066407E+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 = 15744.49571281
-Hartree energ DENC = -21256.94037428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41011557
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02314650
eigenvalues EBANDS = -2915.45817741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.61962463 eV
energy without entropy = -357.64277113 energy(sigma->0) = -357.62734013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7541536E+02 (-0.7507112E+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 = 15744.49571281
-Hartree energ DENC = -21256.94037428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41011557
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03033831
eigenvalues EBANDS = -2990.88072675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.03498217 eV
energy without entropy = -433.06532047 energy(sigma->0) = -433.04509494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1723695E+01 (-0.1720731E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2941970 magnetization
Broyden mixing:
rms(total) = 0.42768E+01 rms(broyden)= 0.42742E+01
rms(prec ) = 0.44367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -21256.94037428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41011557
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045871
eigenvalues EBANDS = -2992.60454198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75867698 eV
energy without entropy = -434.78913570 energy(sigma->0) = -434.76882989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4616548E+02 (-0.1497407E+02)
number of electron 184.0000033 magnetization
augmentation part 6.4031148 magnetization
Broyden mixing:
rms(total) = 0.20897E+01 rms(broyden)= 0.20889E+01
rms(prec ) = 0.21278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -21683.36593062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.72461102
PAW double counting = 10157.13249822 -10011.65983483
entropy T*S EENTRO = 0.04083905
eigenvalues EBANDS = -2540.20279438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.59319313 eV
energy without entropy = -388.63403218 energy(sigma->0) = -388.60680614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3543414E+01 (-0.1264225E+01)
number of electron 184.0000033 magnetization
augmentation part 6.1080262 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10421E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
1.2944 1.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -21824.70921047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.97762007
PAW double counting = 15116.63599734 -14971.90060564
entropy T*S EENTRO = 0.04114360
eigenvalues EBANDS = -2402.83214219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.04977887 eV
energy without entropy = -385.09092248 energy(sigma->0) = -385.06349341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430132E+01 (-0.2308720E+00)
number of electron 184.0000034 magnetization
augmentation part 6.2051276 magnetization
Broyden mixing:
rms(total) = 0.42504E+00 rms(broyden)= 0.42498E+00
rms(prec ) = 0.44321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
2.2843 1.0800 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -21895.81819885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.96451057
PAW double counting = 17388.69005781 -17244.17140653
entropy T*S EENTRO = 0.02641042
eigenvalues EBANDS = -2334.04843831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61964647 eV
energy without entropy = -383.64605689 energy(sigma->0) = -383.62844995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5502635E+00 (-0.6457295E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1739509 magnetization
Broyden mixing:
rms(total) = 0.10977E+00 rms(broyden)= 0.10962E+00
rms(prec ) = 0.13017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
2.2841 1.0001 1.0001 1.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -21977.07128021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15798530
PAW double counting = 19080.64859989 -18936.43902011
entropy T*S EENTRO = 0.03416105
eigenvalues EBANDS = -2256.13724725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06938293 eV
energy without entropy = -383.10354398 energy(sigma->0) = -383.08076995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3750650E-01 (-0.4769291E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1650017 magnetization
Broyden mixing:
rms(total) = 0.77998E-01 rms(broyden)= 0.77873E-01
rms(prec ) = 0.93364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.2564 1.3704 1.0256 1.0256 0.6448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -21994.79057908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62648635
PAW double counting = 19128.12683579 -18983.87334622
entropy T*S EENTRO = 0.02591718
eigenvalues EBANDS = -2238.88460887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03187644 eV
energy without entropy = -383.05779362 energy(sigma->0) = -383.04051550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2421739E-01 (-0.3041492E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1619068 magnetization
Broyden mixing:
rms(total) = 0.59396E-01 rms(broyden)= 0.59374E-01
rms(prec ) = 0.73768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.1823 1.6983 0.9039 0.9039 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22006.38306926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86230181
PAW double counting = 19130.16993997 -18985.87221936
entropy T*S EENTRO = 0.03319403
eigenvalues EBANDS = -2227.55522463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00765904 eV
energy without entropy = -383.04085307 energy(sigma->0) = -383.01872372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2252850E-01 (-0.7756853E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1617429 magnetization
Broyden mixing:
rms(total) = 0.60725E-01 rms(broyden)= 0.60559E-01
rms(prec ) = 0.71886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
2.2361 1.4927 1.2445 1.2445 0.8976 0.8490 0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22024.57231938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20597433
PAW double counting = 19123.43085811 -18979.07832959
entropy T*S EENTRO = 0.03992654
eigenvalues EBANDS = -2209.74865896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98513055 eV
energy without entropy = -383.02505708 energy(sigma->0) = -382.99843939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.4180409E-02 (-0.6768727E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1593451 magnetization
Broyden mixing:
rms(total) = 0.40076E-01 rms(broyden)= 0.39885E-01
rms(prec ) = 0.50380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.4492 2.4492 1.1224 1.1224 0.8148 0.7391 0.7391 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22028.17372647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27147218
PAW double counting = 19126.51293196 -18982.15551021
entropy T*S EENTRO = 0.03832075
eigenvalues EBANDS = -2206.21185676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98095014 eV
energy without entropy = -383.01927089 energy(sigma->0) = -382.99372372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3580008E-02 (-0.2553043E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1595127 magnetization
Broyden mixing:
rms(total) = 0.35284E-01 rms(broyden)= 0.35209E-01
rms(prec ) = 0.43143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
2.6988 2.6988 0.9454 0.9454 1.1028 1.1028 1.0244 0.7795 0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22041.73385086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47994591
PAW double counting = 19100.87863969 -18956.47699543
entropy T*S EENTRO = 0.03895183
eigenvalues EBANDS = -2192.90147967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97737013 eV
energy without entropy = -383.01632196 energy(sigma->0) = -382.99035407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3687011E-02 (-0.1592017E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1581986 magnetization
Broyden mixing:
rms(total) = 0.23888E-01 rms(broyden)= 0.23842E-01
rms(prec ) = 0.30482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
3.0794 2.6346 1.2995 1.2995 1.0871 1.0871 0.8587 0.8587 0.6502 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22052.87699235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64003117
PAW double counting = 19087.29928481 -18942.88162672
entropy T*S EENTRO = 0.04026892
eigenvalues EBANDS = -2181.93944138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98105714 eV
energy without entropy = -383.02132606 energy(sigma->0) = -382.99448011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1011009E-01 (-0.9552155E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1553314 magnetization
Broyden mixing:
rms(total) = 0.21425E-01 rms(broyden)= 0.21269E-01
rms(prec ) = 0.25557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
3.3997 2.5249 1.3129 1.3129 1.0157 1.0157 0.8763 0.8200 0.8200 0.4913
0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22060.75413185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71678712
PAW double counting = 19072.15242378 -18927.73397184
entropy T*S EENTRO = 0.03801277
eigenvalues EBANDS = -2174.14770561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99116723 eV
energy without entropy = -383.02918000 energy(sigma->0) = -383.00383815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3518122E-02 (-0.3293949E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1557952 magnetization
Broyden mixing:
rms(total) = 0.14024E-01 rms(broyden)= 0.13946E-01
rms(prec ) = 0.17402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
3.5446 2.4931 1.3419 1.3419 0.9089 0.9089 0.9401 0.9401 0.8174 0.8174
0.4636 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22063.43736297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74016384
PAW double counting = 19069.86556894 -18925.44301485
entropy T*S EENTRO = 0.03948434
eigenvalues EBANDS = -2171.49694306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99468535 eV
energy without entropy = -383.03416969 energy(sigma->0) = -383.00784680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7339244E-02 (-0.9108707E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1555816 magnetization
Broyden mixing:
rms(total) = 0.18449E-01 rms(broyden)= 0.18393E-01
rms(prec ) = 0.21657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
3.8616 2.4922 1.9863 1.9863 0.8907 0.8907 1.1602 1.0876 1.0876 0.7695
0.7695 0.3187 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22066.81601120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76051282
PAW double counting = 19068.21736545 -18923.79394522
entropy T*S EENTRO = 0.03816946
eigenvalues EBANDS = -2168.14553432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00202459 eV
energy without entropy = -383.04019405 energy(sigma->0) = -383.01474775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1337624E-01 (-0.2742638E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1563511 magnetization
Broyden mixing:
rms(total) = 0.12360E-01 rms(broyden)= 0.12259E-01
rms(prec ) = 0.13908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
5.2607 2.3908 2.3908 1.6026 1.1590 1.1590 1.0165 0.9439 0.9439 0.8426
0.8426 0.7009 0.3190 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22072.43310955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78065447
PAW double counting = 19066.21830086 -18921.79119518
entropy T*S EENTRO = 0.03985021
eigenvalues EBANDS = -2162.56732005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01540083 eV
energy without entropy = -383.05525105 energy(sigma->0) = -383.02868424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3904130E-02 (-0.8424747E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1560935 magnetization
Broyden mixing:
rms(total) = 0.57369E-02 rms(broyden)= 0.57165E-02
rms(prec ) = 0.65062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
5.6021 2.4354 2.4354 1.1572 1.1572 1.4724 0.8790 0.8790 1.1444 1.1444
0.9039 0.9039 0.6913 0.3190 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22075.22607330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79772918
PAW double counting = 19062.51102067 -18918.08310247
entropy T*S EENTRO = 0.03901701
eigenvalues EBANDS = -2159.79531447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01930496 eV
energy without entropy = -383.05832197 energy(sigma->0) = -383.03231063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3750293E-02 (-0.9052225E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1554575 magnetization
Broyden mixing:
rms(total) = 0.53260E-02 rms(broyden)= 0.53121E-02
rms(prec ) = 0.61968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
6.1160 2.8323 2.3480 1.4849 1.4849 1.1540 1.1540 0.8656 0.8656 1.0730
1.0730 1.0228 0.7365 0.7060 0.3190 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22076.00486811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79724211
PAW double counting = 19062.80047902 -18918.37270217
entropy T*S EENTRO = 0.03879584
eigenvalues EBANDS = -2159.01942035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02305526 eV
energy without entropy = -383.06185109 energy(sigma->0) = -383.03598720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3848036E-02 (-0.2177135E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1554729 magnetization
Broyden mixing:
rms(total) = 0.22548E-02 rms(broyden)= 0.22382E-02
rms(prec ) = 0.27163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
6.8731 3.1120 2.4033 1.9171 1.9171 1.0316 1.0316 1.1180 1.0817 1.0817
0.8717 0.8717 0.8175 0.8175 0.6941 0.3190 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22076.61693449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79111387
PAW double counting = 19064.34051203 -18919.91289797
entropy T*S EENTRO = 0.03906210
eigenvalues EBANDS = -2158.40517724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02690329 eV
energy without entropy = -383.06596539 energy(sigma->0) = -383.03992399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3335022E-02 (-0.1725265E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1554842 magnetization
Broyden mixing:
rms(total) = 0.17982E-02 rms(broyden)= 0.17977E-02
rms(prec ) = 0.21293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
7.3504 3.4565 2.3553 1.9182 1.9182 1.0393 1.0393 0.8755 0.8755 1.1977
1.0415 1.0415 0.9499 0.9499 0.8066 0.7063 0.3190 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.11939886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78722865
PAW double counting = 19066.07283883 -18921.64514900
entropy T*S EENTRO = 0.03898530
eigenvalues EBANDS = -2157.90216164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03023831 eV
energy without entropy = -383.06922361 energy(sigma->0) = -383.04323341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1445406E-02 (-0.6575157E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1555333 magnetization
Broyden mixing:
rms(total) = 0.13440E-02 rms(broyden)= 0.13403E-02
rms(prec ) = 0.15174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
7.6955 3.7526 2.3022 1.7070 1.7070 1.7534 1.0811 1.0811 0.8735 0.8735
1.0535 1.0535 1.0893 1.0893 0.8411 0.8411 0.7015 0.3190 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.22566372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78351621
PAW double counting = 19066.75706683 -18922.32916287
entropy T*S EENTRO = 0.03909319
eigenvalues EBANDS = -2157.79395177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03168372 eV
energy without entropy = -383.07077691 energy(sigma->0) = -383.04471478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1051239E-02 (-0.4560146E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1555105 magnetization
Broyden mixing:
rms(total) = 0.88404E-03 rms(broyden)= 0.88278E-03
rms(prec ) = 0.10154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
8.1177 4.4517 2.5563 2.5563 1.7820 1.7820 1.0157 1.0157 0.8790 0.8790
1.0572 1.0572 1.0975 1.0975 0.9945 0.8299 0.8299 0.7029 0.3190 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.27297926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78160145
PAW double counting = 19067.05937288 -18922.63144479
entropy T*S EENTRO = 0.03905222
eigenvalues EBANDS = -2157.74575585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03273496 eV
energy without entropy = -383.07178717 energy(sigma->0) = -383.04575236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5888292E-03 (-0.4025379E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1556203 magnetization
Broyden mixing:
rms(total) = 0.85256E-03 rms(broyden)= 0.84771E-03
rms(prec ) = 0.97174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
8.3923 4.7449 2.6102 2.6102 1.7778 1.7778 1.0312 1.0312 1.1485 1.1485
0.8743 0.8743 1.1067 1.1067 1.0296 0.8477 0.8477 0.7137 0.7137 0.3190
0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.27528011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77992004
PAW double counting = 19067.02781960 -18922.59962468
entropy T*S EENTRO = 0.03913847
eigenvalues EBANDS = -2157.74271552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03332379 eV
energy without entropy = -383.07246226 energy(sigma->0) = -383.04636994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1564751E-03 (-0.7387212E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1555723 magnetization
Broyden mixing:
rms(total) = 0.84083E-03 rms(broyden)= 0.84066E-03
rms(prec ) = 0.93948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6839
8.5402 5.0336 2.7573 2.6140 1.8298 1.8298 1.2600 1.2600 0.9943 0.9943
1.1887 1.1887 0.8794 0.8794 0.9462 0.9462 1.0007 0.7056 0.7553 0.7553
0.3190 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.28483351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78007172
PAW double counting = 19067.02685526 -18922.59872218
entropy T*S EENTRO = 0.03912917
eigenvalues EBANDS = -2157.73339913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03348026 eV
energy without entropy = -383.07260943 energy(sigma->0) = -383.04652332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1245697E-03 (-0.4113433E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1555590 magnetization
Broyden mixing:
rms(total) = 0.39168E-03 rms(broyden)= 0.38957E-03
rms(prec ) = 0.42415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
8.5836 5.3494 2.8155 2.5559 1.8801 1.8801 1.5469 1.5469 1.0153 1.0153
1.3169 0.8770 0.8770 1.0667 1.0667 0.9601 0.9601 0.8453 0.8153 0.8153
0.7070 0.3190 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.27880605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77981117
PAW double counting = 19066.75006927 -18922.32189341
entropy T*S EENTRO = 0.03908910
eigenvalues EBANDS = -2157.73929330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03360483 eV
energy without entropy = -383.07269393 energy(sigma->0) = -383.04663453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6660643E-04 (-0.5191083E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1555036 magnetization
Broyden mixing:
rms(total) = 0.35193E-03 rms(broyden)= 0.34925E-03
rms(prec ) = 0.39642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
8.6110 5.4807 2.9996 2.5801 1.9033 1.9033 1.5872 1.5872 1.0094 1.0094
1.1697 1.1697 0.8777 0.8777 1.2331 1.0804 1.0804 0.3190 0.3682 0.8628
0.8628 0.8445 0.7084 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.28470256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78014421
PAW double counting = 19066.66389583 -18922.23582798
entropy T*S EENTRO = 0.03905677
eigenvalues EBANDS = -2157.73365611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03367144 eV
energy without entropy = -383.07272821 energy(sigma->0) = -383.04669036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3725755E-04 (-0.2112736E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1555152 magnetization
Broyden mixing:
rms(total) = 0.24141E-03 rms(broyden)= 0.24122E-03
rms(prec ) = 0.25933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
8.7461 5.8184 3.4844 2.5984 2.3483 1.8109 1.8109 1.3951 1.3951 1.0166
1.0166 0.8773 0.8773 1.0660 1.0660 1.0966 1.0966 0.3190 0.3682 0.9154
0.9154 0.8313 0.8313 0.7128 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.28267205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78006735
PAW double counting = 19066.52885157 -18922.10078243
entropy T*S EENTRO = 0.03906987
eigenvalues EBANDS = -2157.73566140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03370870 eV
energy without entropy = -383.07277856 energy(sigma->0) = -383.04673198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1795267E-04 (-0.7860855E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1555131 magnetization
Broyden mixing:
rms(total) = 0.14794E-03 rms(broyden)= 0.14773E-03
rms(prec ) = 0.15788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
8.8001 5.9323 3.5722 2.4612 2.4612 1.8293 1.8293 1.5386 1.5386 1.0167
1.0167 0.8778 0.8778 1.1014 1.1014 1.2156 1.0621 1.0621 0.3190 0.3682
1.0495 0.8596 0.8596 0.8724 0.7081 0.7186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.28178468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78005371
PAW double counting = 19066.47226837 -18922.04420570
entropy T*S EENTRO = 0.03907431
eigenvalues EBANDS = -2157.73655106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03372665 eV
energy without entropy = -383.07280096 energy(sigma->0) = -383.04675142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1053681E-04 (-0.1077769E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1555371 magnetization
Broyden mixing:
rms(total) = 0.89477E-04 rms(broyden)= 0.89302E-04
rms(prec ) = 0.96723E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7380
8.9050 6.1442 4.0156 2.5617 2.5617 1.8592 1.8592 1.4161 1.4161 1.0212
1.0212 1.2946 1.2946 0.8779 0.8779 1.0807 1.0807 1.0373 1.0373 0.3190
0.3682 0.9945 0.8380 0.8380 0.8078 0.7071 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.27931125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77996685
PAW double counting = 19066.49803281 -18922.06993876
entropy T*S EENTRO = 0.03907538
eigenvalues EBANDS = -2157.73898061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03373719 eV
energy without entropy = -383.07281256 energy(sigma->0) = -383.04676231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7051949E-05 (-0.3035757E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1555371 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15744.49571281
-Hartree energ DENC = -22077.27918484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78001341
PAW double counting = 19066.48794444 -18922.05986070
entropy T*S EENTRO = 0.03907254
eigenvalues EBANDS = -2157.73914749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03374424 eV
energy without entropy = -383.07281677 energy(sigma->0) = -383.04676842
--------------------------------------------------------------------------------------------------------
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 -57.6410 2 -57.5509 3 -57.7546 4 -57.7298 5 -57.3769
6 -58.0530 7 -93.2002 8 -93.3898 9 -93.3004 10 -93.0128
11 -92.9671 12 -93.1747 13 -93.6173 14 -93.3412 15 -93.0396
16 -93.2369 17 -79.4947 18 -79.9296 19 -80.4312 20 -80.1290
21 -79.5107 22 -80.0016 23 -80.5177 24 -80.3006 25 -72.1773
26 -72.3594 27 -72.5033 28 -72.1952 29 -72.7131 30 -72.3857
31 -41.7574 32 -41.7131 33 -43.5487 34 -41.3630 35 -41.3065
36 -41.3879 37 -41.7866 38 -41.9082 39 -41.7759 40 -44.7736
41 -44.5521 42 -40.0587 43 -39.9615 44 -40.0188 45 -40.0131
46 -39.9276 47 -40.0026 48 -43.0707 49 -43.0848 50 -43.1966
51 -43.2113 52 -41.8764 53 -41.7786 54 -43.6349 55 -41.5390
56 -41.4454 57 -41.4460 58 -41.8332 59 -41.8891 60 -41.8233
61 -44.8217 62 -44.7336 63 -40.0782 64 -40.0575 65 -40.1151
66 -40.0834 67 -40.1978 68 -40.1976 69 -43.4349 70 -43.3995
71 -43.0922 72 -43.1027
E-fermi : -5.3512 XC(G=0): -1.0292 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0785 2.00000
2 -24.9412 2.00000
3 -24.5174 2.00000
4 -24.4284 2.00000
5 -24.3031 2.00000
6 -24.2246 2.00000
7 -23.7762 2.00000
8 -23.7012 2.00000
9 -20.9016 2.00000
10 -20.6864 2.00000
11 -20.5446 2.00000
12 -20.5022 2.00000
13 -19.8350 2.00000
14 -19.7355 2.00000
15 -17.5292 2.00000
16 -17.3179 2.00000
17 -16.9740 2.00000
18 -16.7414 2.00000
19 -16.4611 2.00000
20 -16.2845 2.00000
21 -13.7640 2.00000
22 -13.7407 2.00000
23 -13.4831 2.00000
24 -13.3265 2.00000
25 -13.0583 2.00000
26 -12.9775 2.00000
27 -12.5498 2.00000
28 -12.4211 2.00000
29 -12.4106 2.00000
30 -12.3454 2.00000
31 -11.8292 2.00000
32 -11.8013 2.00000
33 -11.7736 2.00000
34 -11.6140 2.00000
35 -11.5108 2.00000
36 -11.4786 2.00000
37 -10.7646 2.00000
38 -10.6628 2.00000
39 -10.3979 2.00000
40 -10.3512 2.00000
41 -10.1610 2.00000
42 -10.0746 2.00000
43 -9.9104 2.00000
44 -9.8742 2.00000
45 -9.8310 2.00000
46 -9.8160 2.00000
47 -9.7535 2.00000
48 -9.6815 2.00000
49 -9.5477 2.00000
50 -9.5244 2.00000
51 -9.4507 2.00000
52 -9.3847 2.00000
53 -9.2575 2.00000
54 -9.1997 2.00000
55 -9.1462 2.00000
56 -9.0557 2.00000
57 -8.8718 2.00000
58 -8.8255 2.00000
59 -8.7921 2.00000
60 -8.6708 2.00000
61 -8.6261 2.00000
62 -8.4583 2.00000
63 -8.3623 2.00000
64 -8.2742 2.00000
65 -8.2461 2.00000
66 -8.1727 2.00000
67 -8.0726 2.00000
68 -7.9865 2.00000
69 -7.8613 2.00000
70 -7.8008 2.00000
71 -7.7618 2.00000
72 -7.5766 2.00000
73 -7.5060 2.00000
74 -7.4183 2.00000
75 -7.3450 2.00000
76 -7.2652 2.00000
77 -7.2343 2.00000
78 -7.2096 2.00000
79 -7.0918 2.00000
80 -7.0355 2.00000
81 -6.8856 2.00000
82 -6.8185 2.00000
83 -6.7386 2.00000
84 -6.4990 2.00000
85 -6.3068 2.00000
86 -6.2683 2.00000
87 -6.0653 2.00001
88 -5.9221 2.00041
89 -5.8808 2.00117
90 -5.5789 2.06834
91 -5.5368 2.03192
92 -5.4852 1.89815
93 -0.9685 -0.00000
94 -0.6971 -0.00000
95 -0.6020 -0.00000
96 -0.4750 -0.00000
97 -0.3065 -0.00000
98 -0.2776 -0.00000
99 -0.1134 -0.00000
100 -0.0155 0.00000
101 0.0393 0.00000
102 0.1671 0.00000
103 0.2024 0.00000
104 0.2375 0.00000
105 0.2871 0.00000
106 0.3382 0.00000
107 0.4024 0.00000
108 0.4206 0.00000
109 0.4872 0.00000
110 0.5263 0.00000
111 0.5329 0.00000
112 0.5694 0.00000
113 0.6266 0.00000
114 0.6715 0.00000
115 0.7038 0.00000
116 0.7252 0.00000
117 0.7475 0.00000
118 0.7793 0.00000
119 0.8152 0.00000
120 0.8564 0.00000
121 0.8700 0.00000
122 0.8878 0.00000
123 0.9054 0.00000
124 0.9352 0.00000
125 0.9795 0.00000
126 1.0284 0.00000
127 1.0534 0.00000
128 1.0737 0.00000
129 1.0896 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
10.184 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.542 18.006 0.000 -0.004 -0.002 -0.002 0.014 0.006
0.000 0.000 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443
-0.001 -0.002 8.451 0.004 -0.005 -18.672 -0.008 0.009
0.011 0.014 0.004 8.443 0.002 -0.008 -18.657 -0.004
0.004 0.006 -0.005 0.002 8.443 0.009 -0.004 -18.657
total augmentation occupancy for first ion, spin component: 1
7.296 -3.098 0.033 -0.196 -0.116 0.005 -0.031 -0.018
-3.098 1.341 -0.024 0.158 0.086 -0.003 0.017 0.010
0.033 -0.024 1.595 -0.006 0.003 0.138 0.004 -0.006
-0.196 0.158 -0.006 1.603 -0.006 0.004 0.129 0.002
-0.116 0.086 0.003 -0.006 1.601 -0.006 0.002 0.129
0.005 -0.003 0.138 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ 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 3074.36529 5828.87967 6841.23829 1251.10114 1102.53952 -1020.37851
Hartree 5130.20433 7861.95350 9085.11410 1026.81174 937.17497 -973.18172
E(xc) -724.63467 -724.13731 -724.76701 0.59915 0.40444 0.03549
Local -10184.34283-15654.49533-17930.82700 -2234.85189 -2025.20055 2006.14288
n-local -63.74040 -64.06232 -65.86684 1.05057 0.56539 0.72418
augment 10.02557 9.35583 11.77901 -2.22703 -0.59720 -0.50453
Kinetic 2737.32552 2722.82949 2760.18728 -45.44890 -15.18151 -12.15991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0344410 -6.9137202 -10.3794149 -2.9652150 -0.2949287 0.6778810
in kB -1.4302888 -1.2307784 -1.8477404 -0.5278667 -0.0525031 0.1206762
external PRESSURE = -1.5029359 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.162E+02 0.115E+03 -.997E+02 0.158E+02 -.112E+03 -.142E+01 0.466E+00 -.348E+01 0.175E-03 0.624E-04 -.526E-05
-.167E+02 0.130E+03 -.836E+02 0.150E+02 -.128E+03 0.829E+02 0.173E+01 -.245E+01 0.770E+00 0.234E-03 0.449E-04 0.124E-03
-.229E+02 -.111E+02 0.517E+02 0.204E+02 0.135E+02 -.513E+02 0.214E+01 -.206E+01 -.174E+00 0.121E-03 0.485E-04 0.248E-04
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0.546E+02 0.697E+02 -.804E+02 -.515E+02 -.701E+02 0.798E+02 -.322E+01 0.334E+00 0.262E+00 0.962E-04 0.476E-04 0.103E-03
0.112E+03 0.981E+02 0.790E+02 -.110E+03 -.979E+02 -.782E+02 -.294E+01 -.194E+00 -.837E+00 0.619E-04 0.907E-04 0.880E-04
0.207E+02 0.223E+02 -.543E+01 -.171E+02 -.224E+02 0.545E+01 -.359E+01 0.146E+00 0.222E-02 0.365E-03 0.996E-04 0.521E-04
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0.957E+02 0.767E+02 -.135E+03 -.961E+02 -.775E+02 0.137E+03 0.392E+00 0.897E+00 -.222E+01 0.118E-03 -.828E-04 0.215E-03
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0.648E+01 0.582E+02 0.809E+02 -.890E+01 -.563E+02 -.819E+02 0.242E+01 -.196E+01 0.954E+00 0.687E-04 0.232E-04 0.643E-04
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-.144E+02 -.185E+03 0.183E+02 0.136E+02 0.187E+03 -.192E+02 0.806E+00 -.163E+01 0.107E+01 0.614E-04 -.502E-04 0.784E-04
0.122E+03 -.187E+03 -.282E+03 -.147E+03 0.185E+03 0.310E+03 0.250E+02 0.150E+01 -.286E+02 0.340E-03 -.101E-04 0.613E-04
0.155E+03 -.159E+01 0.455E+02 -.154E+03 -.846E+01 -.565E+02 -.101E+01 0.101E+02 0.110E+02 0.452E-03 0.326E-03 0.747E-04
0.817E+01 -.259E+03 -.170E+03 -.367E+02 0.251E+03 0.189E+03 0.284E+02 0.858E+01 -.183E+02 0.252E-03 -.407E-05 0.332E-04
0.102E+03 -.244E+03 0.248E+03 -.137E+03 0.256E+03 -.257E+03 0.351E+02 -.121E+02 0.878E+01 0.133E-03 -.567E-04 0.435E-04
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-.211E+03 0.189E+03 0.209E+03 0.244E+03 -.199E+03 -.194E+03 -.334E+02 0.103E+02 -.142E+02 0.585E-04 0.888E-04 0.205E-03
0.135E+03 0.647E+02 -.550E+02 -.135E+03 -.663E+02 0.557E+02 -.267E+00 0.158E+01 -.630E+00 0.250E-03 0.848E-04 0.135E-03
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0.213E+03 -.299E+02 -.702E+02 -.213E+03 0.203E+02 0.796E+02 -.287E+00 0.963E+01 -.935E+01 -.145E-03 0.151E-03 -.404E-04
-.118E+03 -.104E+03 -.415E+02 0.119E+03 0.105E+03 0.415E+02 -.721E+00 -.838E+00 -.232E+00 0.188E-03 0.136E-03 0.198E-03
-.879E+02 -.137E+03 0.180E+03 0.801E+02 0.150E+03 -.180E+03 0.778E+01 -.134E+02 -.250E+00 -.354E-04 0.146E-04 0.234E-03
-.178E+03 -.962E+02 -.126E+03 0.168E+03 0.100E+03 0.137E+03 0.102E+02 -.390E+01 -.110E+02 -.283E-03 -.349E-04 0.246E-04
0.229E+02 0.433E+02 0.690E+02 -.229E+02 -.471E+02 -.726E+02 0.878E-01 0.385E+01 0.360E+01 0.464E-04 0.296E-04 -.258E-05
0.681E+02 -.540E+02 0.447E+02 -.719E+02 0.575E+02 -.464E+02 0.362E+01 -.355E+01 0.164E+01 0.604E-04 -.211E-05 0.356E-06
-.367E+02 -.852E+02 -.299E+02 0.425E+02 0.906E+02 0.284E+02 -.580E+01 -.540E+01 0.143E+01 0.535E-04 0.576E-06 0.723E-05
0.487E+01 0.733E+02 0.255E+02 -.535E+01 -.773E+02 -.290E+02 0.485E+00 0.404E+01 0.350E+01 0.632E-04 0.194E-04 0.361E-04
0.139E+02 0.448E+02 -.732E+02 -.157E+02 -.466E+02 0.779E+02 0.184E+01 0.179E+01 -.474E+01 0.703E-04 0.984E-05 0.232E-04
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-.481E+02 -.369E+02 0.768E+01 0.533E+02 0.396E+02 -.759E+01 -.499E+01 -.236E+01 -.122E+00 0.200E-04 0.127E-04 0.843E-05
0.714E+01 0.312E+02 0.686E+02 -.748E+01 -.345E+02 -.734E+02 0.190E+00 0.325E+01 0.446E+01 0.243E-04 0.211E-04 0.136E-06
0.128E+01 0.283E+02 -.465E+02 -.149E+01 -.317E+02 0.512E+02 0.411E-01 0.334E+01 -.453E+01 0.330E-04 0.189E-04 0.104E-04
-.700E+02 -.925E+02 -.367E+02 0.764E+02 0.976E+02 0.381E+02 -.645E+01 -.504E+01 -.142E+01 0.445E-04 0.386E-06 0.789E-05
-.708E+02 -.476E+02 0.712E+02 0.780E+02 0.490E+02 -.748E+02 -.728E+01 -.139E+01 0.364E+01 -.924E-05 -.234E-04 0.303E-04
0.311E+02 -.469E+02 -.380E+02 -.314E+02 0.489E+02 0.405E+02 0.310E+00 -.192E+01 -.241E+01 0.439E-04 0.543E-04 0.215E-04
0.532E+02 -.356E+02 0.374E+02 -.548E+02 0.367E+02 -.398E+02 0.159E+01 -.110E+01 0.242E+01 0.210E-05 0.551E-04 -.244E-04
0.333E+02 0.508E+02 -.234E+02 -.341E+02 -.538E+02 0.237E+02 0.821E+00 0.299E+01 -.284E+00 0.135E-04 -.379E-04 0.313E-04
0.328E+01 -.316E+01 -.555E+02 -.183E+01 0.416E+01 0.581E+02 -.144E+01 -.991E+00 -.256E+01 0.670E-04 0.855E-05 0.674E-04
-.173E+02 0.500E+02 -.142E+02 0.202E+02 -.509E+02 0.150E+02 -.284E+01 0.906E+00 -.781E+00 0.827E-04 -.331E-04 0.400E-04
0.405E+02 0.567E+02 -.518E+01 -.426E+02 -.590E+02 0.581E+01 0.205E+01 0.225E+01 -.630E+00 -.258E-06 -.505E-04 0.102E-04
-.335E+02 -.106E+02 0.611E+02 0.392E+02 0.139E+02 -.641E+02 -.564E+01 -.331E+01 0.298E+01 0.973E-04 0.516E-04 -.680E-04
0.846E+02 0.137E+01 0.622E+02 -.906E+02 0.420E-01 -.659E+02 0.602E+01 -.141E+01 0.363E+01 -.749E-04 0.252E-04 -.750E-04
0.345E+02 -.776E+02 -.370E+02 -.346E+02 0.843E+02 0.397E+02 0.639E-01 -.673E+01 -.262E+01 -.187E-04 0.133E-03 0.321E-04
0.845E+02 0.420E+01 0.468E+02 -.893E+02 -.508E+01 -.521E+02 0.486E+01 0.883E+00 0.524E+01 -.114E-03 0.161E-04 -.100E-03
0.165E+02 -.339E+02 0.696E+02 -.193E+02 0.370E+02 -.728E+02 0.273E+01 -.305E+01 0.328E+01 -.142E-05 0.307E-04 0.806E-05
-.851E+02 -.444E+01 0.449E+02 0.902E+02 0.494E+01 -.464E+02 -.508E+01 -.519E+00 0.144E+01 -.913E-05 0.211E-04 0.256E-04
-.313E+02 0.103E+03 -.193E+02 0.309E+02 -.111E+03 0.173E+02 0.544E+00 0.783E+01 0.204E+01 -.542E-05 0.419E-04 0.350E-04
0.299E+02 -.750E+01 0.340E+02 -.326E+02 0.106E+02 -.378E+02 0.274E+01 -.319E+01 0.371E+01 0.246E-04 0.136E-04 0.199E-04
0.829E+01 -.937E+01 -.767E+02 -.868E+01 0.118E+02 0.818E+02 0.432E+00 -.255E+01 -.482E+01 0.225E-04 0.585E-05 0.262E-04
0.427E+02 0.657E+02 -.197E+02 -.454E+02 -.706E+02 0.200E+02 0.285E+01 0.460E+01 -.784E-01 0.276E-04 0.124E-04 0.309E-04
0.364E+02 0.778E+02 0.169E+02 -.378E+02 -.830E+02 -.172E+02 0.142E+01 0.518E+01 0.337E+00 0.231E-04 0.280E-04 0.218E-04
0.351E+02 -.599E+01 0.695E+02 -.366E+02 0.832E+01 -.740E+02 0.142E+01 -.233E+01 0.459E+01 0.139E-04 0.297E-04 0.124E-04
0.564E+02 0.619E+01 -.217E+02 -.595E+02 -.398E+01 0.256E+02 0.304E+01 -.221E+01 -.386E+01 0.220E-04 0.193E-04 0.178E-04
-.228E+02 0.128E+03 -.134E+02 0.236E+02 -.136E+03 0.133E+02 -.776E+00 0.824E+01 0.858E-01 0.943E-06 0.392E-04 0.336E-04
0.151E+02 0.311E+02 0.111E+03 -.183E+02 -.319E+02 -.119E+03 0.318E+01 0.825E+00 0.763E+01 0.301E-04 0.211E-04 0.699E-04
-.586E+02 0.208E+02 -.401E+02 0.600E+02 -.220E+02 0.425E+02 -.137E+01 0.124E+01 -.248E+01 -.175E-04 0.616E-04 0.815E-05
-.711E+02 0.129E+01 0.335E+02 0.730E+02 -.131E+01 -.359E+02 -.198E+01 0.112E-01 0.235E+01 -.301E-04 0.440E-04 0.477E-04
0.111E+02 -.527E+02 -.266E+02 -.128E+02 0.553E+02 0.268E+02 0.168E+01 -.255E+01 -.275E+00 0.711E-04 -.620E-04 -.210E-04
0.143E+00 0.129E+02 -.526E+02 -.119E+01 -.151E+02 0.546E+02 0.103E+01 0.220E+01 -.195E+01 0.557E-04 0.487E-04 -.507E-04
0.253E+02 -.381E+02 0.161E+01 -.283E+02 0.380E+02 -.138E+01 0.298E+01 0.642E-02 -.240E+00 0.523E-04 -.867E-05 0.172E-04
-.229E+02 -.655E+02 0.719E+00 0.239E+02 0.683E+02 -.190E+00 -.102E+01 -.285E+01 -.547E+00 0.330E-07 -.654E-04 0.280E-04
0.179E+02 0.313E+02 0.668E+02 -.215E+02 -.368E+02 -.701E+02 0.354E+01 0.540E+01 0.326E+01 0.170E-04 0.403E-04 0.476E-04
-.902E+02 -.258E+02 0.536E+02 0.969E+02 0.265E+02 -.563E+02 -.671E+01 -.595E+00 0.264E+01 -.569E-04 -.683E-05 0.571E-04
-.792E+02 0.412E+02 -.379E+02 0.836E+02 -.463E+02 0.398E+02 -.447E+01 0.520E+01 -.197E+01 -.207E-03 0.177E-03 -.907E-04
-.678E+02 -.731E+02 0.137E+02 0.714E+02 0.785E+02 -.164E+02 -.354E+01 -.552E+01 0.277E+01 -.176E-03 -.223E-03 0.847E-04
-----------------------------------------------------------------------------------------------
-.415E+02 0.197E+02 0.935E+02 0.213E-12 -.156E-12 -.448E-12 0.415E+02 -.197E+02 -.935E+02 0.404E-02 0.251E-02 0.320E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86566 10.51397 6.35347 -0.033167 0.054622 -0.002053
11.24936 8.33269 8.54960 0.007938 -0.003445 -0.001862
13.95364 10.28932 6.17256 -0.362309 0.349169 0.192060
17.38921 7.14146 4.62370 0.081160 -0.023459 -0.036943
15.53543 7.88488 6.96768 -0.040277 -0.125611 -0.379622
15.08220 5.14798 4.00191 0.002087 0.005337 0.000235
10.29916 9.85133 8.01916 -0.030884 0.003853 0.027926
12.48740 11.40902 6.27889 0.231182 -0.019893 -0.121275
7.14186 9.52354 8.35865 0.002465 -0.032048 0.002736
5.47240 7.86321 10.20856 0.000585 0.007714 -0.007090
7.02152 6.54867 7.87040 -0.011674 0.013650 -0.007191
17.28398 7.78822 6.38430 -0.134724 -0.173883 0.198700
16.90937 5.36037 4.35629 -0.002561 -0.038873 -0.007942
19.23173 10.20677 6.88392 0.077547 0.006622 0.078351
18.96315 12.38441 8.94512 0.112646 0.055042 0.119096
18.05242 12.90460 6.10375 0.012312 -0.004917 0.169046
10.39836 11.05633 9.14763 -0.008219 -0.008125 0.001363
8.71249 9.40945 7.89967 0.006385 -0.000061 0.001875
12.56995 12.25005 7.72707 -0.132073 0.150979 0.009487
12.51739 12.40352 4.95177 -0.179238 0.285085 -0.086451
18.14040 6.82056 7.40608 0.411882 -0.079116 -0.005589
17.91721 9.31063 6.45418 0.036177 0.011263 -0.001892
17.36812 4.58694 5.76991 0.001548 -0.006595 -0.010441
17.80028 4.62184 3.15752 0.002396 0.005575 -0.012704
6.55348 7.94914 8.83058 0.000619 0.005323 -0.004880
7.05814 6.79537 6.16607 -0.003489 -0.005595 -0.000890
4.04624 8.82914 10.10118 0.003147 -0.001686 0.001967
18.76955 11.82847 7.29383 -0.089486 0.025962 -0.223865
18.38589 12.51856 4.46005 0.003287 -0.000513 0.009485
20.54847 12.78174 9.49295 0.030784 0.009442 -0.013682
10.85932 9.70517 5.60257 0.029798 0.043462 -0.002156
10.11868 11.25306 6.02290 -0.183040 0.012546 -0.028678
11.11101 11.70010 8.95182 0.004345 0.006209 0.008094
11.14934 7.51218 7.82273 0.000406 -0.001022 0.000776
10.86952 7.97099 9.51732 -0.001763 0.005763 -0.004898
12.32084 8.55173 8.67437 -0.001391 -0.002252 -0.003670
14.93330 10.76943 6.18929 0.198845 0.318252 -0.033743
13.91515 9.64565 5.29466 -0.145508 -0.105932 -0.333507
13.93122 9.64625 7.05003 -0.167259 -0.034384 0.192864
13.33389 12.83054 7.86973 0.005396 0.031186 0.017741
13.38696 12.55066 4.54556 -0.068243 0.018688 0.025961
6.96967 10.43717 9.52842 0.001680 0.002426 -0.001198
6.37764 10.05547 7.19293 -0.000656 0.002862 -0.006339
5.08632 6.42952 10.33054 0.000686 -0.008058 0.006131
6.16386 8.35048 11.43656 0.002784 0.005092 0.002822
8.39903 6.11596 8.24446 0.006641 -0.004194 -0.000889
6.02730 5.48154 8.17559 -0.004296 -0.006835 0.001654
7.85072 7.27721 5.74799 -0.003982 -0.000886 0.001358
6.20346 7.01064 5.65716 0.004726 -0.000187 0.003881
4.04135 9.78148 10.45686 0.000390 -0.004833 -0.003919
3.36670 8.71064 9.35381 0.005351 0.000512 0.006263
16.80534 7.77725 3.93544 0.008983 0.012903 0.050068
18.44751 7.24477 4.32947 0.045198 -0.016905 -0.075879
18.05984 5.88299 7.13995 0.070788 -0.139619 0.039460
15.01217 8.49980 6.24081 0.074389 -0.125920 -0.086941
15.44586 8.39445 7.93074 0.043739 -0.068404 0.230284
14.97352 6.94516 6.98234 0.218243 -0.312760 0.213056
14.80227 4.08576 3.93254 0.009166 -0.001899 0.002552
14.80415 5.63058 3.05111 -0.003573 -0.002064 0.005197
14.46976 5.60486 4.79388 0.002837 -0.001860 0.003041
17.44863 3.61969 5.73655 0.005518 0.020126 -0.000626
17.40410 4.53975 2.27674 0.001668 0.000494 0.002564
19.89604 9.63433 8.09569 -0.028206 -0.000532 -0.042312
20.18644 10.20219 5.73510 -0.030261 -0.006535 0.003362
18.13902 13.62602 9.04486 -0.011286 0.005195 -0.017052
18.47391 11.32594 9.87012 -0.014739 -0.025629 0.010252
16.55873 12.88741 6.21929 0.010797 -0.002929 -0.007267
18.56142 14.28262 6.37623 -0.009979 -0.031769 -0.016748
17.89611 11.75113 4.01009 -0.054869 -0.053878 -0.043829
19.33242 12.59036 4.09725 0.066774 0.013987 -0.021408
21.19012 12.03552 9.75893 -0.048481 0.065730 -0.027113
21.05784 13.56389 9.08241 -0.037664 -0.071967 0.042837
-----------------------------------------------------------------------------------
total drift: 0.010090 -0.029151 -0.015711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0337442370 eV
energy without entropy= -383.0728167724 energy(sigma->0) = -383.04676842
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.182
2 0.672 1.505 0.017 2.194
3 0.678 1.531 0.018 2.227
4 0.672 1.494 0.013 2.179
5 0.677 1.529 0.018 2.224
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.674 0.974 0.327 1.975
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.670 0.972 0.343 1.985
13 0.672 0.958 0.318 1.948
14 0.674 0.965 0.272 1.911
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.951 0.010 4.204
20 1.245 2.945 0.011 4.201
21 1.245 2.951 0.011 4.207
22 1.236 2.972 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.210
31 0.159 0.002 0.000 0.161
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.165 0.002 0.000 0.167
39 0.165 0.002 0.000 0.167
40 0.154 0.006 0.000 0.161
41 0.154 0.006 0.000 0.161
42 0.151 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 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.166 0.003 0.000 0.169
56 0.163 0.002 0.000 0.165
57 0.162 0.002 0.000 0.165
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 0.151 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 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.86 3.06 92.05
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 311.581
User time (sec): 306.810
System time (sec): 4.771
Elapsed time (sec): 311.664
Maximum memory used (kb): 2875632.
Average memory used (kb): N/A
Minor page faults: 256228
Major page faults: 0
Voluntary context switches: 3281