iterations/neb0_image08_iter25_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 02:10:30
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 0.423- 31 1.11 32 1.11 8 1.86 7 1.89
2 0.375 0.416 0.570- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.465 0.516 0.411- 39 1.10 38 1.11 37 1.11 8 1.85
4 0.580 0.357 0.308- 53 1.10 52 1.11 13 1.86 12 1.89
5 0.518 0.392 0.465- 55 1.10 56 1.10 57 1.11 12 1.85
6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.416 0.572 0.417- 20 1.67 19 1.69 3 1.85 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.183 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 0.577 0.388 0.427- 22 1.66 21 1.66 5 1.85 4 1.89
13 0.563 0.268 0.290- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.66 28 1.73
15 0.632 0.620 0.596- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.646 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.552 0.610- 33 0.98 7 1.65
18 0.291 0.470 0.527- 9 1.64 7 1.65
19 0.418 0.613 0.515- 40 0.97 8 1.69
20 0.416 0.623 0.329- 41 0.97 8 1.67
21 0.607 0.340 0.494- 54 0.98 12 1.66
22 0.597 0.465 0.430- 12 1.66 14 1.66
23 0.579 0.230 0.385- 61 0.97 13 1.68
24 0.593 0.232 0.210- 62 0.97 13 1.66
25 0.219 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.339 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 0.625 0.592 0.486- 14 1.73 16 1.75 15 1.76
29 0.613 0.626 0.298- 69 1.02 70 1.02 16 1.72
30 0.685 0.640 0.633- 71 1.01 72 1.01 15 1.72
31 0.362 0.485 0.374- 1 1.11
32 0.336 0.562 0.401- 1 1.11
33 0.371 0.584 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.363 0.398 0.634- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.540 0.412- 3 1.11
38 0.463 0.483 0.352- 3 1.11
39 0.462 0.485 0.471- 3 1.10
40 0.445 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.233 0.521 0.635- 9 1.50
43 0.213 0.502 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.206 0.417 0.762- 10 1.49
46 0.280 0.305 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.363 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.390 0.263- 4 1.11
53 0.615 0.363 0.288- 4 1.10
54 0.602 0.294 0.477- 21 0.98
55 0.502 0.422 0.413- 5 1.10
56 0.515 0.418 0.529- 5 1.10
57 0.500 0.344 0.468- 5 1.11
58 0.493 0.205 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.281 0.320- 6 1.10
61 0.581 0.182 0.382- 23 0.97
62 0.580 0.228 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.511 0.382- 14 1.49
65 0.604 0.682 0.603- 15 1.49
66 0.616 0.567 0.658- 15 1.49
67 0.552 0.645 0.415- 16 1.50
68 0.618 0.715 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.603 0.650- 30 1.01
72 0.702 0.679 0.606- 30 1.01
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)
0.362131690 0.525873990 0.423447080
0.375188900 0.416098680 0.569968470
0.464649830 0.516152930 0.411206390
0.579822450 0.357345470 0.308123650
0.518145040 0.391908340 0.465031770
0.502543850 0.257929900 0.266801420
0.343479230 0.492127240 0.534757440
0.415895960 0.572217380 0.417436630
0.238299080 0.475565180 0.557214220
0.182628480 0.392653260 0.680619140
0.234233610 0.326906140 0.524680490
0.576840220 0.388379220 0.427083760
0.563486060 0.268460230 0.290223480
0.640921630 0.510891810 0.459104450
0.632050330 0.619853580 0.596490340
0.601524660 0.645712600 0.407223890
0.346796490 0.552273040 0.609975620
0.290559030 0.469833850 0.526716360
0.418454730 0.613486100 0.515241100
0.416295830 0.622607320 0.328739920
0.607219780 0.340381100 0.493561590
0.596980550 0.465432340 0.430433530
0.578744650 0.229888250 0.384577500
0.593175410 0.231655060 0.210334050
0.218633100 0.396902600 0.588704010
0.235466090 0.339173250 0.411051020
0.135082260 0.440909560 0.673477470
0.625293410 0.591959850 0.485799800
0.612681260 0.626237730 0.297678110
0.684844120 0.639729610 0.633034110
0.362356160 0.485179270 0.373537530
0.336492660 0.562019310 0.401314360
0.370560360 0.584486760 0.596891870
0.371843580 0.375059890 0.521558510
0.362519570 0.398052400 0.634481170
0.410903760 0.427042430 0.578290600
0.497818020 0.540456540 0.412463580
0.462547520 0.483448360 0.351978570
0.462148280 0.484821880 0.471283140
0.444583310 0.641225760 0.524864510
0.445903090 0.627317850 0.303393600
0.232539380 0.521316870 0.635197710
0.212801150 0.502248620 0.479506830
0.169766050 0.320929790 0.688806400
0.205688410 0.417058810 0.762466750
0.280177690 0.305257250 0.549626230
0.201091540 0.273518270 0.545077290
0.261871420 0.363327270 0.383234790
0.206982360 0.350016190 0.377186100
0.134919250 0.488536360 0.697117750
0.112439910 0.434998360 0.623658170
0.560050500 0.389502120 0.262964670
0.615002790 0.362648750 0.287697310
0.602323050 0.293628550 0.476649580
0.501887040 0.421891370 0.413323970
0.515240800 0.418381390 0.528920110
0.500318600 0.343599840 0.468267900
0.493262330 0.204817180 0.262184860
0.493238560 0.282040570 0.203414710
0.482144260 0.280732130 0.319632080
0.581481870 0.181549980 0.382403020
0.579928380 0.227516940 0.151690670
0.662920830 0.482198970 0.539539290
0.672532870 0.510557640 0.382374810
0.604412410 0.681803670 0.602742850
0.615564100 0.566708670 0.657886850
0.551738100 0.644915690 0.414517480
0.618469170 0.714555440 0.424905200
0.596188450 0.587994230 0.267069270
0.644322710 0.630109390 0.273065480
0.706072130 0.602508790 0.650474360
0.701711790 0.678601160 0.605689540
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)
0.36213169 0.52587399 0.42344708
0.37518890 0.41609868 0.56996847
0.46464983 0.51615293 0.41120639
0.57982245 0.35734547 0.30812365
0.51814504 0.39190834 0.46503177
0.50254385 0.25792990 0.26680142
0.34347923 0.49212724 0.53475744
0.41589596 0.57221738 0.41743663
0.23829908 0.47556518 0.55721422
0.18262848 0.39265326 0.68061914
0.23423361 0.32690614 0.52468049
0.57684022 0.38837922 0.42708376
0.56348606 0.26846023 0.29022348
0.64092163 0.51089181 0.45910445
0.63205033 0.61985358 0.59649034
0.60152466 0.64571260 0.40722389
0.34679649 0.55227304 0.60997562
0.29055903 0.46983385 0.52671636
0.41845473 0.61348610 0.51524110
0.41629583 0.62260732 0.32873992
0.60721978 0.34038110 0.49356159
0.59698055 0.46543234 0.43043353
0.57874465 0.22988825 0.38457750
0.59317541 0.23165506 0.21033405
0.21863310 0.39690260 0.58870401
0.23546609 0.33917325 0.41105102
0.13508226 0.44090956 0.67347747
0.62529341 0.59195985 0.48579980
0.61268126 0.62623773 0.29767811
0.68484412 0.63972961 0.63303411
0.36235616 0.48517927 0.37353753
0.33649266 0.56201931 0.40131436
0.37056036 0.58448676 0.59689187
0.37184358 0.37505989 0.52155851
0.36251957 0.39805240 0.63448117
0.41090376 0.42704243 0.57829060
0.49781802 0.54045654 0.41246358
0.46254752 0.48344836 0.35197857
0.46214828 0.48482188 0.47128314
0.44458331 0.64122576 0.52486451
0.44590309 0.62731785 0.30339360
0.23253938 0.52131687 0.63519771
0.21280115 0.50224862 0.47950683
0.16976605 0.32092979 0.68880640
0.20568841 0.41705881 0.76246675
0.28017769 0.30525725 0.54962623
0.20109154 0.27351827 0.54507729
0.26187142 0.36332727 0.38323479
0.20698236 0.35001619 0.37718610
0.13491925 0.48853636 0.69711775
0.11243991 0.43499836 0.62365817
0.56005050 0.38950212 0.26296467
0.61500279 0.36264875 0.28769731
0.60232305 0.29362855 0.47664958
0.50188704 0.42189137 0.41332397
0.51524080 0.41838139 0.52892011
0.50031860 0.34359984 0.46826790
0.49326233 0.20481718 0.26218486
0.49323856 0.28204057 0.20341471
0.48214426 0.28073213 0.31963208
0.58148187 0.18154998 0.38240302
0.57992838 0.22751694 0.15169067
0.66292083 0.48219897 0.53953929
0.67253287 0.51055764 0.38237481
0.60441241 0.68180367 0.60274285
0.61556410 0.56670867 0.65788685
0.55173810 0.64491569 0.41451748
0.61846917 0.71455544 0.42490520
0.59618845 0.58799423 0.26706927
0.64432271 0.63010939 0.27306548
0.70607213 0.60250879 0.65047436
0.70171179 0.67860116 0.60568954
position of ions in cartesian coordinates (Angst):
10.86395070 10.51747980 6.35170620
11.25566700 8.32197360 8.54952705
13.93949490 10.32305860 6.16809585
17.39467350 7.14690940 4.62185475
15.54435120 7.83816680 6.97547655
15.07631550 5.15859800 4.00202130
10.30437690 9.84254480 8.02136160
12.47687880 11.44434760 6.26154945
7.14897240 9.51130360 8.35821330
5.47885440 7.85306520 10.20928710
7.02700830 6.53812280 7.87020735
17.30520660 7.76758440 6.40625640
16.90458180 5.36920460 4.35335220
19.22764890 10.21783620 6.88656675
18.96150990 12.39707160 8.94735510
18.04573980 12.91425200 6.10835835
10.40389470 11.04546080 9.14963430
8.71677090 9.39667700 7.90074540
12.55364190 12.26972200 7.72861650
12.48887490 12.45214640 4.93109880
18.21659340 6.80762200 7.40342385
17.90941650 9.30864680 6.45650295
17.36233950 4.59776500 5.76866250
17.79526230 4.63310120 3.15501075
6.55899300 7.93805200 8.83056015
7.06398270 6.78346500 6.16576530
4.05246780 8.81819120 10.10216205
18.75880230 11.83919700 7.28699700
18.38043780 12.52475460 4.46517165
20.54532360 12.79459220 9.49551165
10.87068480 9.70358540 5.60306295
10.09477980 11.24038620 6.01971540
11.11681080 11.68973520 8.95337805
11.15530740 7.50119780 7.82337765
10.87558710 7.96104800 9.51721755
12.32711280 8.54084860 8.67435900
14.93454060 10.80913080 6.18695370
13.87642560 9.66896720 5.27967855
13.86444840 9.69643760 7.06924710
13.33749930 12.82451520 7.87296765
13.37709270 12.54635700 4.55090400
6.97618140 10.42633740 9.52796565
6.38403450 10.04497240 7.19260245
5.09298150 6.41859580 10.33209600
6.17065230 8.34117620 11.43700125
8.40533070 6.10514500 8.24439345
6.03274620 5.47036540 8.17615935
7.85614260 7.26654540 5.74852185
6.20947080 7.00032380 5.65779150
4.04757750 9.77072720 10.45676625
3.37319730 8.69996720 9.35487255
16.80151500 7.79004240 3.94447005
18.45008370 7.25297500 4.31545965
18.06969150 5.87257100 7.14974370
15.05661120 8.43782740 6.19985955
15.45722400 8.36762780 7.93380165
15.00955800 6.87199680 7.02401850
14.79786990 4.09634360 3.93277290
14.79715680 5.64081140 3.05122065
14.46432780 5.61464260 4.79448120
17.44445610 3.63099960 5.73604530
17.39785140 4.55033880 2.27536005
19.88762490 9.64397940 8.09308935
20.17598610 10.21115280 5.73562215
18.13237230 13.63607340 9.04114275
18.46692300 11.33417340 9.86830275
16.55214300 12.89831380 6.21776220
18.55407510 14.29110880 6.37357800
17.88565350 11.75988460 4.00603905
19.32968130 12.60218780 4.09598220
21.18216390 12.05017580 9.75711540
21.05135370 13.57202320 9.08534310
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 4253 (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) : 0.1507554E+04 (-0.4354598E+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 = 15691.89271630
-Hartree energ DENC = -21209.24907998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11678964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00043284
eigenvalues EBANDS = -1045.05613659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.55380872 eV
energy without entropy = 1507.55424155 energy(sigma->0) = 1507.55395299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255787E+04 (-0.1178594E+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 = 15691.89271630
-Hartree energ DENC = -21209.24907998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11678964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01260221
eigenvalues EBANDS = -2300.85570135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.76727900 eV
energy without entropy = 251.75467679 energy(sigma->0) = 251.76307827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6094775E+03 (-0.6049431E+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 = 15691.89271630
-Hartree energ DENC = -21209.24907998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11678964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02115008
eigenvalues EBANDS = -2910.34179287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.71026465 eV
energy without entropy = -357.73141473 energy(sigma->0) = -357.71731468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7501722E+02 (-0.7467455E+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 = 15691.89271630
-Hartree energ DENC = -21209.24907998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11678964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032692
eigenvalues EBANDS = -2985.36818808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72748302 eV
energy without entropy = -432.75780994 energy(sigma->0) = -432.73759199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1725151E+01 (-0.1722134E+01)
number of electron 184.0000109 magnetization
augmentation part 8.2742885 magnetization
Broyden mixing:
rms(total) = 0.42589E+01 rms(broyden)= 0.42563E+01
rms(prec ) = 0.44186E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21209.24907998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11678964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046649
eigenvalues EBANDS = -2987.09347894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45263431 eV
energy without entropy = -434.48310080 energy(sigma->0) = -434.46278981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4581515E+02 (-0.1493600E+02)
number of electron 184.0000092 magnetization
augmentation part 6.3808336 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21634.03045940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36723503
PAW double counting = 10122.94328379 -9977.43120101
entropy T*S EENTRO = 0.04568855
eigenvalues EBANDS = -2536.66645313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.63748427 eV
energy without entropy = -388.68317282 energy(sigma->0) = -388.65271379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3486577E+01 (-0.1239372E+01)
number of electron 184.0000091 magnetization
augmentation part 6.0932907 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21773.73847096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52918672
PAW double counting = 15019.15827700 -14874.35739290
entropy T*S EENTRO = 0.04713485
eigenvalues EBANDS = -2400.92406340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15090680 eV
energy without entropy = -385.19804165 energy(sigma->0) = -385.16661841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1421399E+01 (-0.2371196E+00)
number of electron 184.0000093 magnetization
augmentation part 6.1852628 magnetization
Broyden mixing:
rms(total) = 0.42636E+00 rms(broyden)= 0.42631E+00
rms(prec ) = 0.44444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
2.2801 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21844.58854643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52801545
PAW double counting = 17264.15082488 -17119.56776957
entropy T*S EENTRO = 0.01289471
eigenvalues EBANDS = -2332.39934919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72950826 eV
energy without entropy = -383.74240297 energy(sigma->0) = -383.73380649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5513375E+00 (-0.6079571E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1572995 magnetization
Broyden mixing:
rms(total) = 0.94459E-01 rms(broyden)= 0.94397E-01
rms(prec ) = 0.11347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
2.2731 1.0364 1.0364 1.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21924.76548706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69890882
PAW double counting = 18945.45812670 -18801.17291665
entropy T*S EENTRO = 0.01996826
eigenvalues EBANDS = -2255.55119277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17817080 eV
energy without entropy = -383.19813906 energy(sigma->0) = -383.18482689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5380285E-01 (-0.1194558E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1450343 magnetization
Broyden mixing:
rms(total) = 0.70460E-01 rms(broyden)= 0.70409E-01
rms(prec ) = 0.85473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
2.1873 1.5639 1.0816 1.0816 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21946.04559684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26131570
PAW double counting = 18996.97542147 -18852.63949588
entropy T*S EENTRO = 0.03494889
eigenvalues EBANDS = -2234.84538317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12436795 eV
energy without entropy = -383.15931684 energy(sigma->0) = -383.13601758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2290252E-01 (-0.3843526E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1451746 magnetization
Broyden mixing:
rms(total) = 0.54618E-01 rms(broyden)= 0.54534E-01
rms(prec ) = 0.68370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.2459 1.4759 1.1024 1.1024 0.8519 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21959.85103153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50210357
PAW double counting = 18978.87951720 -18834.48016200
entropy T*S EENTRO = 0.04064754
eigenvalues EBANDS = -2221.32696211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10146543 eV
energy without entropy = -383.14211298 energy(sigma->0) = -383.11501462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.8882146E-02 (-0.6744843E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1439227 magnetization
Broyden mixing:
rms(total) = 0.46001E-01 rms(broyden)= 0.45883E-01
rms(prec ) = 0.58753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
2.3305 2.3305 1.0991 1.0991 0.9538 0.9538 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21968.29703045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68251126
PAW double counting = 18991.31171612 -18846.89819363
entropy T*S EENTRO = 0.04186304
eigenvalues EBANDS = -2213.06787151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09258329 eV
energy without entropy = -383.13444633 energy(sigma->0) = -383.10653763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5016487E-02 (-0.1111234E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1423957 magnetization
Broyden mixing:
rms(total) = 0.77191E-01 rms(broyden)= 0.76949E-01
rms(prec ) = 0.88069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.3198 2.3198 1.1417 1.1417 0.8948 0.8948 0.4407 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21985.52887682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97925362
PAW double counting = 18973.61714863 -18829.15504363
entropy T*S EENTRO = 0.04057352
eigenvalues EBANDS = -2196.17504401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08756680 eV
energy without entropy = -383.12814032 energy(sigma->0) = -383.10109131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7326545E-02 (-0.3722845E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1423648 magnetization
Broyden mixing:
rms(total) = 0.29605E-01 rms(broyden)= 0.29432E-01
rms(prec ) = 0.38279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
2.6780 2.6780 1.0971 1.0971 1.0619 1.0619 0.7384 0.3444 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21987.03958806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00577714
PAW double counting = 18974.70663570 -18830.24238354
entropy T*S EENTRO = 0.04056590
eigenvalues EBANDS = -2194.68566929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08024026 eV
energy without entropy = -383.12080615 energy(sigma->0) = -383.09376222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5621728E-02 (-0.9455334E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1404869 magnetization
Broyden mixing:
rms(total) = 0.27704E-01 rms(broyden)= 0.27690E-01
rms(prec ) = 0.34235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
3.0616 2.5725 1.2074 1.2074 1.0717 1.0717 0.8272 0.8272 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -21999.88833902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18425266
PAW double counting = 18953.29356175 -18808.80500744
entropy T*S EENTRO = 0.04057761
eigenvalues EBANDS = -2182.04532943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08586198 eV
energy without entropy = -383.12643959 energy(sigma->0) = -383.09938785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6908680E-02 (-0.3488652E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1393657 magnetization
Broyden mixing:
rms(total) = 0.12087E-01 rms(broyden)= 0.11949E-01
rms(prec ) = 0.17346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
3.3484 2.4999 1.4136 1.4136 1.1274 1.1274 1.0028 0.7743 0.7743 0.3294
0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22006.10436868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24860109
PAW double counting = 18944.22288618 -18799.72995489
entropy T*S EENTRO = 0.04155300
eigenvalues EBANDS = -2175.90590925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09277066 eV
energy without entropy = -383.13432366 energy(sigma->0) = -383.10662166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1266782E-01 (-0.2608284E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1397841 magnetization
Broyden mixing:
rms(total) = 0.10683E-01 rms(broyden)= 0.10662E-01
rms(prec ) = 0.14125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
4.2385 2.4273 1.8924 1.3524 1.3524 1.1093 1.1093 0.8600 0.8135 0.8135
0.3304 0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22012.93135019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29389162
PAW double counting = 18934.56093620 -18790.06373803
entropy T*S EENTRO = 0.04200441
eigenvalues EBANDS = -2169.14160439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10543848 eV
energy without entropy = -383.14744289 energy(sigma->0) = -383.11943995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1169120E-01 (-0.2897260E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1389994 magnetization
Broyden mixing:
rms(total) = 0.61192E-02 rms(broyden)= 0.61030E-02
rms(prec ) = 0.77018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
5.1444 2.5518 2.3953 1.2509 1.2509 1.0781 1.0781 0.9028 0.9028 1.0091
0.7840 0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22020.20984449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34425935
PAW double counting = 18927.69735385 -18783.19922201
entropy T*S EENTRO = 0.04201852
eigenvalues EBANDS = -2161.92611680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11712969 eV
energy without entropy = -383.15914820 energy(sigma->0) = -383.13113586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6092835E-02 (-0.1192417E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1384335 magnetization
Broyden mixing:
rms(total) = 0.62200E-02 rms(broyden)= 0.62065E-02
rms(prec ) = 0.72092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
5.3628 2.5875 2.4604 1.3700 1.3700 1.0656 1.0586 1.0586 0.9145 0.9145
0.7244 0.7244 0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22022.88555929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35543618
PAW double counting = 18925.30578779 -18780.80764225
entropy T*S EENTRO = 0.04232951
eigenvalues EBANDS = -2159.26799635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12322252 eV
energy without entropy = -383.16555203 energy(sigma->0) = -383.13733236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4451816E-02 (-0.2305170E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1385917 magnetization
Broyden mixing:
rms(total) = 0.43898E-02 rms(broyden)= 0.43888E-02
rms(prec ) = 0.51891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
6.3259 2.8245 2.4309 1.5488 1.5488 0.9961 0.9961 1.0620 1.0620 1.0706
0.8694 0.8418 0.8418 0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22023.67277091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35147460
PAW double counting = 18928.78388389 -18784.28481201
entropy T*S EENTRO = 0.04235665
eigenvalues EBANDS = -2158.48222846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12767434 eV
energy without entropy = -383.17003099 energy(sigma->0) = -383.14179322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5268192E-02 (-0.3188110E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1387383 magnetization
Broyden mixing:
rms(total) = 0.20838E-02 rms(broyden)= 0.20701E-02
rms(prec ) = 0.25932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
6.8773 3.0751 2.3377 1.7800 1.3583 1.3583 1.0126 1.0126 1.1772 1.1772
0.8554 0.8554 0.8484 0.8484 0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22024.79573759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34756116
PAW double counting = 18931.55355658 -18787.05320291
entropy T*S EENTRO = 0.04230638
eigenvalues EBANDS = -2157.36184804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13294253 eV
energy without entropy = -383.17524891 energy(sigma->0) = -383.14704466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3220941E-02 (-0.1907589E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1387381 magnetization
Broyden mixing:
rms(total) = 0.15808E-02 rms(broyden)= 0.15748E-02
rms(prec ) = 0.19164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
7.3564 3.6438 2.2448 2.2448 1.3875 1.3875 1.1215 1.1215 1.1313 1.1313
0.9544 0.9544 0.8618 0.8391 0.8391 0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.08335167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34009873
PAW double counting = 18932.85876088 -18788.35805933
entropy T*S EENTRO = 0.04244569
eigenvalues EBANDS = -2157.07047966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13616347 eV
energy without entropy = -383.17860916 energy(sigma->0) = -383.15031203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2122047E-02 (-0.1259074E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1385305 magnetization
Broyden mixing:
rms(total) = 0.69337E-03 rms(broyden)= 0.69121E-03
rms(prec ) = 0.89054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
7.9280 4.0428 2.3978 2.3978 1.4494 1.4494 1.0829 1.0829 1.1590 1.1590
1.0153 1.0153 0.8969 0.8969 0.8141 0.8141 0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.31256437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33722673
PAW double counting = 18934.28348808 -18789.78302355
entropy T*S EENTRO = 0.04251743
eigenvalues EBANDS = -2156.84035173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13828552 eV
energy without entropy = -383.18080294 energy(sigma->0) = -383.15245799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7011943E-03 (-0.2336008E-05)
number of electron 184.0000093 magnetization
augmentation part 6.1385172 magnetization
Broyden mixing:
rms(total) = 0.71144E-03 rms(broyden)= 0.70908E-03
rms(prec ) = 0.84373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
8.2495 4.4694 2.5247 2.5247 1.6042 1.6042 1.1589 1.1589 1.1533 1.1533
1.1865 0.9690 0.9690 0.8521 0.8521 0.8454 0.8454 0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.35527682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33519322
PAW double counting = 18933.93592522 -18789.43530652
entropy T*S EENTRO = 0.04252816
eigenvalues EBANDS = -2156.79647187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13898671 eV
energy without entropy = -383.18151488 energy(sigma->0) = -383.15316277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5280708E-03 (-0.2904097E-05)
number of electron 184.0000093 magnetization
augmentation part 6.1386191 magnetization
Broyden mixing:
rms(total) = 0.58221E-03 rms(broyden)= 0.58188E-03
rms(prec ) = 0.65226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
8.4404 4.8884 2.5796 2.5796 1.6338 1.6338 1.2348 1.2348 1.0618 1.0618
1.2457 1.0359 1.0359 0.9016 0.9016 0.8099 0.8099 0.8031 0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.36439068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33406802
PAW double counting = 18933.26283527 -18788.76208878
entropy T*S EENTRO = 0.04259335
eigenvalues EBANDS = -2156.78695386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13951478 eV
energy without entropy = -383.18210813 energy(sigma->0) = -383.15371257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1544572E-03 (-0.6290308E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1385956 magnetization
Broyden mixing:
rms(total) = 0.43677E-03 rms(broyden)= 0.43473E-03
rms(prec ) = 0.49739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
8.4873 5.0119 2.6834 2.6834 1.6811 1.6811 1.2767 1.2767 1.0630 1.0630
1.0949 1.0949 1.0941 0.9334 0.9334 0.8550 0.8550 0.7925 0.7925 0.3303
0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.38285477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33436884
PAW double counting = 18933.26930955 -18788.76870205
entropy T*S EENTRO = 0.04265421
eigenvalues EBANDS = -2156.76886692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13966924 eV
energy without entropy = -383.18232345 energy(sigma->0) = -383.15388731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8017622E-04 (-0.4198623E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1385513 magnetization
Broyden mixing:
rms(total) = 0.28812E-03 rms(broyden)= 0.28791E-03
rms(prec ) = 0.34101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7222
8.6498 5.3994 3.0292 2.4861 1.6161 1.6161 1.3009 1.3009 1.0311 1.0311
1.0871 1.0871 1.2363 1.0138 1.0138 0.9309 0.9309 0.8207 0.8207 0.8249
0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.39183934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33439911
PAW double counting = 18932.95870819 -18788.45812066
entropy T*S EENTRO = 0.04267863
eigenvalues EBANDS = -2156.75999724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13974942 eV
energy without entropy = -383.18242805 energy(sigma->0) = -383.15397563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6928008E-04 (-0.2810256E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1385333 magnetization
Broyden mixing:
rms(total) = 0.20275E-03 rms(broyden)= 0.20238E-03
rms(prec ) = 0.24662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
8.7456 5.7121 3.2986 2.4110 2.4110 1.4982 1.4982 1.0399 1.0399 1.1582
1.1582 1.0945 1.0945 1.0223 1.0223 0.9279 0.9279 0.9068 0.9068 0.8234
0.8234 0.3303 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.40021768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33452676
PAW double counting = 18932.85935805 -18788.35882292
entropy T*S EENTRO = 0.04271216
eigenvalues EBANDS = -2156.75179697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13981870 eV
energy without entropy = -383.18253086 energy(sigma->0) = -383.15405608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5079838E-04 (-0.1952059E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1385270 magnetization
Broyden mixing:
rms(total) = 0.15041E-03 rms(broyden)= 0.14976E-03
rms(prec ) = 0.17738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7657
8.8957 5.9599 3.6876 2.5185 2.5185 1.5212 1.5212 1.0691 1.0691 1.1305
1.1305 1.1927 1.1927 0.3303 0.3303 1.1429 0.9357 0.9357 1.0099 1.0099
0.8302 0.8302 0.8067 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.41162277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33464920
PAW double counting = 18932.77134061 -18788.27086188
entropy T*S EENTRO = 0.04274766
eigenvalues EBANDS = -2156.74054421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13986949 eV
energy without entropy = -383.18261716 energy(sigma->0) = -383.15411872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2409214E-04 (-0.1361698E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1385270 magnetization
Broyden mixing:
rms(total) = 0.12880E-03 rms(broyden)= 0.12809E-03
rms(prec ) = 0.15056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
9.0053 6.1895 3.9522 2.5291 2.5291 1.5667 1.5667 1.1083 1.1083 1.2689
1.2689 1.1339 1.1339 1.2371 0.3303 0.3303 0.9719 0.9719 0.9543 0.9543
0.8559 0.8176 0.8176 0.8345 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.41656052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33459243
PAW double counting = 18932.74645916 -18788.24596754
entropy T*S EENTRO = 0.04277962
eigenvalues EBANDS = -2156.73561864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13989359 eV
energy without entropy = -383.18267321 energy(sigma->0) = -383.15415346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1123163E-04 (-0.8281948E-07)
number of electron 184.0000093 magnetization
augmentation part 6.1385392 magnetization
Broyden mixing:
rms(total) = 0.89545E-04 rms(broyden)= 0.89431E-04
rms(prec ) = 0.11062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
9.1972 6.7109 4.4423 2.7703 2.5200 1.8566 1.8566 1.1207 1.1207 1.1742
1.1742 0.3303 0.3303 1.2399 1.2399 1.0745 1.0745 1.1073 1.1073 0.9081
0.9081 0.9848 0.8303 0.8303 0.8068 0.8068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.41654249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33443035
PAW double counting = 18932.74780322 -18788.24725825
entropy T*S EENTRO = 0.04281531
eigenvalues EBANDS = -2156.73557486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13990482 eV
energy without entropy = -383.18272013 energy(sigma->0) = -383.15417659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8501245E-05 (-0.7442349E-07)
number of electron 184.0000093 magnetization
augmentation part 6.1385392 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15691.89271630
-Hartree energ DENC = -22025.42207939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33444659
PAW double counting = 18932.83597154 -18788.33540535
entropy T*S EENTRO = 0.04286323
eigenvalues EBANDS = -2156.73013183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13991332 eV
energy without entropy = -383.18277655 energy(sigma->0) = -383.15420106
--------------------------------------------------------------------------------------------------------
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 -57.6556 2 -57.5740 3 -57.8679 4 -57.6794 5 -57.4910
6 -58.0411 7 -93.2256 8 -93.4308 9 -93.3193 10 -93.0453
11 -92.9979 12 -93.2038 13 -93.5819 14 -93.3266 15 -93.0720
16 -93.1760 17 -79.5068 18 -79.9578 19 -80.4252 20 -80.1609
21 -79.5321 22 -79.9338 23 -80.5083 24 -80.2805 25 -72.2177
26 -72.3938 27 -72.5411 28 -72.1792 29 -72.6212 30 -72.4313
31 -41.7336 32 -41.6670 33 -43.5474 34 -41.3816 35 -41.3300
36 -41.4078 37 -41.7045 38 -41.8211 39 -41.7308 40 -44.7480
41 -44.5716 42 -40.0721 43 -39.9757 44 -40.0425 45 -40.0432
46 -39.9511 47 -40.0267 48 -43.1017 49 -43.1176 50 -43.2308
51 -43.2470 52 -41.7992 53 -41.7012 54 -43.6282 55 -41.5116
56 -41.4367 57 -41.4181 58 -41.8256 59 -41.8760 60 -41.8145
61 -44.8159 62 -44.7219 63 -40.1104 64 -40.0439 65 -40.1306
66 -40.0931 67 -40.1578 68 -40.1678 69 -43.3091 70 -43.2698
71 -43.1879 72 -43.1978
E-fermi : -5.3886 XC(G=0): -1.0292 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0684 2.00000
2 -24.9276 2.00000
3 -24.5062 2.00000
4 -24.4568 2.00000
5 -24.2465 2.00000
6 -24.2413 2.00000
7 -23.7334 2.00000
8 -23.7227 2.00000
9 -20.8067 2.00000
10 -20.7238 2.00000
11 -20.5969 2.00000
12 -20.5384 2.00000
13 -19.8249 2.00000
14 -19.7737 2.00000
15 -17.4288 2.00000
16 -17.2809 2.00000
17 -16.9224 2.00000
18 -16.7111 2.00000
19 -16.4410 2.00000
20 -16.2740 2.00000
21 -13.7421 2.00000
22 -13.7034 2.00000
23 -13.4464 2.00000
24 -13.2544 2.00000
25 -13.0333 2.00000
26 -13.0096 2.00000
27 -12.5317 2.00000
28 -12.3889 2.00000
29 -12.3790 2.00000
30 -12.2890 2.00000
31 -11.7932 2.00000
32 -11.7755 2.00000
33 -11.6934 2.00000
34 -11.6445 2.00000
35 -11.5830 2.00000
36 -11.5094 2.00000
37 -10.7370 2.00000
38 -10.6849 2.00000
39 -10.3732 2.00000
40 -10.3049 2.00000
41 -10.1403 2.00000
42 -10.0751 2.00000
43 -9.9102 2.00000
44 -9.8757 2.00000
45 -9.8499 2.00000
46 -9.8232 2.00000
47 -9.7435 2.00000
48 -9.6650 2.00000
49 -9.5331 2.00000
50 -9.5198 2.00000
51 -9.4340 2.00000
52 -9.3952 2.00000
53 -9.2656 2.00000
54 -9.2148 2.00000
55 -9.1566 2.00000
56 -9.1294 2.00000
57 -8.8569 2.00000
58 -8.8445 2.00000
59 -8.7626 2.00000
60 -8.6856 2.00000
61 -8.6418 2.00000
62 -8.4881 2.00000
63 -8.3304 2.00000
64 -8.2863 2.00000
65 -8.2153 2.00000
66 -8.1823 2.00000
67 -8.0777 2.00000
68 -8.0070 2.00000
69 -7.8505 2.00000
70 -7.7650 2.00000
71 -7.7285 2.00000
72 -7.5979 2.00000
73 -7.4976 2.00000
74 -7.4298 2.00000
75 -7.3615 2.00000
76 -7.2903 2.00000
77 -7.2357 2.00000
78 -7.2022 2.00000
79 -7.1080 2.00000
80 -7.0557 2.00000
81 -6.8700 2.00000
82 -6.8251 2.00000
83 -6.7424 2.00000
84 -6.5074 2.00000
85 -6.3000 2.00000
86 -6.2830 2.00000
87 -6.0751 2.00001
88 -5.9078 2.00149
89 -5.8057 2.01202
90 -5.6146 2.06779
91 -5.5728 2.02981
92 -5.5202 1.88888
93 -0.9706 -0.00000
94 -0.6983 -0.00000
95 -0.5885 -0.00000
96 -0.4911 -0.00000
97 -0.3195 -0.00000
98 -0.2775 -0.00000
99 -0.1066 -0.00000
100 -0.0176 0.00000
101 0.0449 0.00000
102 0.1709 0.00000
103 0.1953 0.00000
104 0.2334 0.00000
105 0.2793 0.00000
106 0.3351 0.00000
107 0.3961 0.00000
108 0.4229 0.00000
109 0.4840 0.00000
110 0.5206 0.00000
111 0.5307 0.00000
112 0.5659 0.00000
113 0.6213 0.00000
114 0.6701 0.00000
115 0.7006 0.00000
116 0.7242 0.00000
117 0.7431 0.00000
118 0.7865 0.00000
119 0.8198 0.00000
120 0.8456 0.00000
121 0.8614 0.00000
122 0.8809 0.00000
123 0.9025 0.00000
124 0.9338 0.00000
125 0.9793 0.00000
126 1.0257 0.00000
127 1.0558 0.00000
128 1.0637 0.00000
129 1.0864 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 0.005
13.542 18.007 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.320 -0.002 0.003 8.454 0.004 -0.005
-0.003 -0.004 -0.002 -4.316 -0.001 0.004 8.446 0.002
-0.001 -0.002 0.003 -0.001 -4.316 -0.005 0.002 8.446
-0.001 -0.001 8.454 0.004 -0.005 -18.678 -0.008 0.009
0.011 0.014 0.004 8.446 0.002 -0.008 -18.663 -0.003
0.005 0.006 -0.005 0.002 8.446 0.009 -0.003 -18.664
total augmentation occupancy for first ion, spin component: 1
7.218 -3.053 0.022 -0.198 -0.121 0.003 -0.031 -0.019
-3.053 1.317 -0.017 0.161 0.090 -0.002 0.017 0.010
0.022 -0.017 1.584 -0.004 0.003 0.136 0.005 -0.006
-0.198 0.161 -0.004 1.595 -0.005 0.004 0.128 0.001
-0.121 0.090 0.003 -0.005 1.592 -0.006 0.001 0.128
0.003 -0.002 0.136 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.005 0.128 0.001 0.001 0.011 0.000
-0.019 0.010 -0.006 0.001 0.128 -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 3029.97029 5830.23361 6831.67653 1262.18587 1085.49563 -1001.12144
Hartree 5081.06768 7868.21383 9076.16238 1037.37652 924.37370 -957.72846
E(xc) -724.13504 -723.69697 -724.27067 0.64654 0.40699 0.04576
Local -10088.85189-15663.97299-17913.14826 -2256.85163 -1995.71379 1971.75625
n-local -63.14893 -63.38473 -65.52036 0.86209 0.19506 0.83338
augment 9.80559 9.38007 11.76008 -2.20471 -0.57511 -0.56597
Kinetic 2732.95728 2721.54779 2758.04294 -45.48218 -14.30880 -12.95565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5722858 -8.9166354 -12.5346182 -3.4674999 -0.1263232 0.2638908
in kB -1.7040555 -1.5873368 -2.2314090 -0.6172833 -0.0224880 0.0469778
external PRESSURE = -1.8409338 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
-----------------------------------------------------------------------------------------------
0.999E+02 -.166E+02 0.115E+03 -.985E+02 0.163E+02 -.111E+03 -.154E+01 0.388E+00 -.357E+01 -.453E-03 -.144E-03 0.939E-04
-.175E+02 0.130E+03 -.828E+02 0.158E+02 -.127E+03 0.820E+02 0.171E+01 -.241E+01 0.770E+00 -.465E-03 -.110E-03 0.113E-03
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0.591E+02 0.686E+02 -.814E+02 -.563E+02 -.692E+02 0.810E+02 -.277E+01 0.353E+00 0.126E+00 -.421E-03 -.227E-03 0.250E-03
0.113E+03 0.975E+02 0.791E+02 -.110E+03 -.972E+02 -.783E+02 -.294E+01 -.214E+00 -.842E+00 -.284E-03 -.107E-03 -.560E-05
0.197E+02 0.231E+02 -.475E+01 -.160E+02 -.231E+02 0.485E+01 -.362E+01 0.476E-01 -.174E+00 -.418E-03 -.153E-03 0.135E-03
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0.756E+01 0.580E+02 0.813E+02 -.981E+01 -.559E+02 -.823E+02 0.229E+01 -.208E+01 0.998E+00 -.131E-03 -.234E-03 -.141E-04
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0.121E+03 -.185E+03 -.282E+03 -.146E+03 0.184E+03 0.311E+03 0.250E+02 0.140E+01 -.287E+02 -.519E-03 -.267E-03 0.817E-04
0.153E+03 -.697E+00 0.455E+02 -.152E+03 -.940E+01 -.565E+02 -.118E+01 0.101E+02 0.110E+02 -.837E-03 -.427E-03 0.255E-03
0.104E+02 -.259E+03 -.169E+03 -.397E+02 0.252E+03 0.187E+03 0.292E+02 0.797E+01 -.183E+02 -.686E-03 -.986E-04 0.337E-03
0.105E+03 -.246E+03 0.245E+03 -.141E+03 0.260E+03 -.255E+03 0.358E+02 -.143E+02 0.964E+01 -.975E-03 -.152E-03 0.138E-03
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0.135E+03 0.649E+02 -.550E+02 -.135E+03 -.665E+02 0.557E+02 -.276E+00 0.157E+01 -.649E+00 -.395E-03 -.259E-04 -.559E-04
0.109E+03 0.135E+03 0.161E+03 -.106E+03 -.150E+03 -.158E+03 -.241E+01 0.154E+02 -.252E+01 -.198E-03 0.141E-03 0.397E-03
0.213E+03 -.298E+02 -.704E+02 -.213E+03 0.201E+02 0.797E+02 -.270E+00 0.965E+01 -.938E+01 0.395E-03 -.121E-03 -.229E-03
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0.220E+02 0.434E+02 0.686E+02 -.220E+02 -.472E+02 -.721E+02 0.243E-01 0.384E+01 0.356E+01 -.121E-03 -.320E-04 0.221E-04
0.684E+02 -.527E+02 0.446E+02 -.722E+02 0.560E+02 -.462E+02 0.366E+01 -.341E+01 0.161E+01 -.876E-04 -.503E-04 0.271E-04
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0.469E+01 0.732E+02 0.256E+02 -.517E+01 -.772E+02 -.291E+02 0.486E+00 0.404E+01 0.350E+01 -.132E-03 -.166E-04 0.368E-04
0.137E+02 0.448E+02 -.731E+02 -.156E+02 -.466E+02 0.778E+02 0.184E+01 0.179E+01 -.475E+01 -.111E-03 -.211E-04 0.139E-05
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0.725E+01 0.313E+02 0.673E+02 -.755E+01 -.343E+02 -.715E+02 0.311E+00 0.312E+01 0.427E+01 -.175E-03 -.469E-04 0.167E-04
0.775E+00 0.285E+02 -.461E+02 -.101E+01 -.316E+02 0.504E+02 0.319E+00 0.311E+01 -.446E+01 -.150E-03 -.264E-04 0.680E-04
-.716E+02 -.899E+02 -.370E+02 0.782E+02 0.947E+02 0.385E+02 -.659E+01 -.479E+01 -.143E+01 -.112E-03 -.173E-05 0.764E-04
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0.327E+01 -.317E+01 -.555E+02 -.182E+01 0.417E+01 0.580E+02 -.144E+01 -.993E+00 -.256E+01 -.408E-04 -.223E-04 -.121E-03
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0.405E+02 0.567E+02 -.519E+01 -.425E+02 -.589E+02 0.582E+01 0.205E+01 0.225E+01 -.631E+00 0.320E-04 0.123E-03 0.118E-04
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0.846E+02 0.128E+01 0.622E+02 -.906E+02 0.144E+00 -.658E+02 0.603E+01 -.143E+01 0.363E+01 0.481E-04 0.103E-04 0.117E-03
0.345E+02 -.776E+02 -.370E+02 -.346E+02 0.844E+02 0.396E+02 0.647E-01 -.674E+01 -.261E+01 0.553E-04 -.789E-04 -.604E-04
0.845E+02 0.420E+01 0.469E+02 -.894E+02 -.509E+01 -.521E+02 0.487E+01 0.882E+00 0.524E+01 0.101E-03 -.691E-05 -.314E-05
0.170E+02 -.343E+02 0.688E+02 -.197E+02 0.374E+02 -.719E+02 0.274E+01 -.306E+01 0.321E+01 -.807E-04 -.110E-03 -.289E-04
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0.303E+02 -.849E+01 0.357E+02 -.329E+02 0.114E+02 -.394E+02 0.246E+01 -.303E+01 0.386E+01 -.131E-03 -.617E-04 0.448E-04
0.863E+01 -.101E+02 -.755E+02 -.909E+01 0.126E+02 0.803E+02 0.400E+00 -.260E+01 -.473E+01 -.975E-04 -.375E-04 0.980E-04
0.410E+02 0.656E+02 -.222E+02 -.433E+02 -.701E+02 0.225E+02 0.261E+01 0.459E+01 -.261E+00 -.104E-03 -.540E-04 0.532E-04
0.363E+02 0.778E+02 0.169E+02 -.378E+02 -.830E+02 -.173E+02 0.142E+01 0.519E+01 0.337E+00 -.637E-04 -.292E-04 0.471E-05
0.352E+02 -.611E+01 0.694E+02 -.366E+02 0.843E+01 -.740E+02 0.142E+01 -.233E+01 0.459E+01 -.825E-04 -.931E-05 -.328E-04
0.564E+02 0.601E+01 -.217E+02 -.595E+02 -.380E+01 0.256E+02 0.304E+01 -.221E+01 -.387E+01 -.108E-03 -.170E-04 0.287E-04
-.228E+02 0.128E+03 -.133E+02 0.236E+02 -.136E+03 0.133E+02 -.792E+00 0.825E+01 0.830E-01 -.151E-04 -.395E-04 0.221E-04
0.153E+02 0.311E+02 0.111E+03 -.185E+02 -.320E+02 -.119E+03 0.319E+01 0.830E+00 0.764E+01 -.204E-04 -.315E-04 -.221E-04
-.585E+02 0.204E+02 -.402E+02 0.599E+02 -.217E+02 0.427E+02 -.137E+01 0.127E+01 -.250E+01 0.121E-03 0.149E-04 0.183E-03
-.709E+02 0.117E+01 0.337E+02 0.728E+02 -.119E+01 -.360E+02 -.197E+01 0.144E-01 0.238E+01 0.192E-03 -.126E-03 0.157E-03
0.112E+02 -.526E+02 -.264E+02 -.129E+02 0.552E+02 0.267E+02 0.170E+01 -.254E+01 -.257E+00 0.117E-03 0.151E-04 0.220E-03
0.275E+00 0.129E+02 -.524E+02 -.130E+01 -.151E+02 0.544E+02 0.104E+01 0.219E+01 -.193E+01 0.112E-03 0.768E-04 0.125E-03
0.254E+02 -.379E+02 0.169E+01 -.284E+02 0.379E+02 -.146E+01 0.298E+01 0.308E-02 -.222E+00 -.216E-03 0.254E-04 0.247E-03
-.229E+02 -.655E+02 0.821E+00 0.239E+02 0.684E+02 -.283E+00 -.102E+01 -.287E+01 -.527E+00 0.850E-04 0.171E-03 0.304E-03
0.181E+02 0.308E+02 0.670E+02 -.215E+02 -.359E+02 -.702E+02 0.351E+01 0.528E+01 0.326E+01 -.219E-03 -.337E-03 -.170E-03
-.896E+02 -.261E+02 0.537E+02 0.960E+02 0.267E+02 -.562E+02 -.657E+01 -.622E+00 0.262E+01 0.441E-03 0.240E-04 -.102E-03
-.794E+02 0.416E+02 -.378E+02 0.840E+02 -.470E+02 0.399E+02 -.454E+01 0.531E+01 -.199E+01 -.523E-04 0.205E-03 0.289E-04
-.680E+02 -.733E+02 0.140E+02 0.717E+02 0.791E+02 -.169E+02 -.360E+01 -.562E+01 0.284E+01 -.136E-04 -.161E-03 0.232E-03
-----------------------------------------------------------------------------------------------
-.382E+02 0.225E+02 0.915E+02 -.227E-12 -.270E-12 0.234E-12 0.382E+02 -.225E+02 -.916E+02 -.714E-02 -.569E-02 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86395 10.51748 6.35171 -0.071861 0.125401 -0.061615
11.25567 8.32197 8.54953 -0.001442 0.024367 -0.018163
13.93949 10.32306 6.16810 0.009736 0.101411 0.021934
17.39467 7.14691 4.62185 0.048838 0.007970 0.081580
15.54435 7.83817 6.97548 0.017063 -0.199399 -0.270141
15.07632 5.15860 4.00202 0.010818 0.008684 -0.009604
10.30438 9.84254 8.02136 -0.008688 0.022729 -0.073580
12.47688 11.44435 6.26155 -0.094134 0.048197 0.022025
7.14897 9.51130 8.35821 -0.073618 0.028709 0.015525
5.47885 7.85307 10.20929 0.002814 -0.013105 0.005207
7.02701 6.53812 7.87021 -0.000142 -0.017079 0.005302
17.30521 7.76758 6.40626 0.073916 -0.100115 -0.001069
16.90458 5.36920 4.35335 0.030352 0.040104 -0.000591
19.22765 10.21784 6.88657 -0.196965 -0.098676 -0.082161
18.96151 12.39707 8.94736 -0.018103 -0.034191 -0.040006
18.04574 12.91425 6.10836 -0.035963 0.017780 -0.070915
10.40389 11.04546 9.14963 0.001888 0.012489 0.034943
8.71677 9.39668 7.90075 0.126457 0.007503 -0.013103
12.55364 12.26972 7.72862 -0.076058 0.125448 -0.191574
12.48887 12.45215 4.93110 -0.107300 0.030849 0.218363
18.21659 6.80762 7.40342 0.103305 0.058917 -0.191249
17.90942 9.30865 6.45650 0.154803 -0.013982 0.141570
17.36234 4.59777 5.76866 -0.011864 -0.017217 0.003692
17.79526 4.63310 3.15501 0.015137 -0.038480 -0.026899
6.55899 7.93805 8.83056 -0.004150 0.002714 -0.002695
7.06398 6.78347 6.16577 -0.000988 -0.002501 0.005279
4.05247 8.81819 10.10216 0.003432 0.001962 0.002284
18.75880 11.83920 7.28700 0.049183 -0.028950 0.153967
18.38044 12.52475 4.46517 0.092312 -0.095848 -0.163269
20.54532 12.79459 9.49551 -0.213049 -0.005881 -0.003776
10.87068 9.70359 5.60306 0.023043 0.095719 0.024666
10.09478 11.24039 6.01972 -0.072526 -0.088014 0.014138
11.11681 11.68974 8.95338 -0.013860 0.002511 0.006709
11.15531 7.50120 7.82338 -0.000029 -0.002363 -0.005805
10.87559 7.96105 9.51722 -0.003964 0.005562 0.002041
12.32711 8.54085 8.67436 -0.000045 -0.003453 -0.003726
14.93454 10.80913 6.18695 -0.254496 -0.038916 -0.023305
13.87643 9.66897 5.27968 0.006875 0.122895 0.131340
13.86445 9.69644 7.06925 0.085175 0.014937 -0.153414
13.33750 12.82452 7.87297 -0.029308 0.038240 0.048252
13.37709 12.54636 4.55090 -0.019166 0.117898 -0.111201
6.97618 10.42634 9.52797 0.001336 -0.009554 -0.008859
6.38403 10.04497 7.19260 0.003355 -0.007281 0.003336
5.09298 6.41860 10.33210 0.003076 0.006057 0.005020
6.17065 8.34118 11.43700 0.003351 0.003881 -0.003897
8.40533 6.10514 8.24439 -0.007632 0.002372 -0.002952
6.03275 5.47037 8.17616 0.002726 0.001724 -0.002688
7.85614 7.26655 5.74852 0.002922 0.000252 -0.002816
6.20947 7.00032 5.65779 -0.008022 0.001472 -0.005046
4.04758 9.77073 10.45677 0.002050 0.005282 0.002129
3.37320 8.69997 9.35487 -0.003732 -0.004816 -0.004750
16.80152 7.79004 3.94447 0.044017 -0.015492 0.130312
18.45008 7.25297 4.31546 0.011546 -0.030112 -0.053073
18.06969 5.87257 7.14974 0.141904 -0.137887 0.068746
15.05661 8.43783 6.19986 -0.107516 -0.167992 0.177591
15.45722 8.36763 7.93380 -0.055831 -0.068919 0.023392
15.00956 6.87200 7.02402 0.293340 0.086285 0.093376
14.79787 4.09634 3.93277 0.000877 -0.014895 0.000853
14.79716 5.64081 3.05122 -0.001651 -0.003047 0.008825
14.46433 5.61464 4.79448 0.002448 0.001782 0.006785
17.44446 3.63100 5.73605 0.003981 -0.001568 0.004273
17.39785 4.55034 2.27536 -0.003411 -0.008101 -0.019896
19.88762 9.64398 8.09309 0.017911 -0.011070 0.040542
20.17599 10.21115 5.73562 0.001533 -0.009575 -0.015412
18.13237 13.63607 9.04114 0.006659 0.005536 -0.001510
18.46692 11.33417 9.86830 0.014221 0.010336 -0.008247
16.55214 12.89831 6.21776 -0.009022 0.002218 0.008073
18.55408 14.29111 6.37358 0.003771 0.009709 0.011322
17.88565 11.75988 4.00604 0.053245 0.095974 0.060495
19.32968 12.60219 4.09598 -0.149643 -0.013534 0.067089
21.18216 12.05018 9.75712 0.105662 -0.107254 0.043251
21.05135 13.57202 9.08534 0.079098 0.113391 -0.047218
-----------------------------------------------------------------------------------
total drift: 0.012284 -0.023925 0.004626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1399133194 eV
energy without entropy= -383.1827765507 energy(sigma->0) = -383.15420106
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.490 0.013 2.174
2 0.672 1.504 0.017 2.193
3 0.674 1.512 0.017 2.203
4 0.671 1.489 0.013 2.174
5 0.674 1.516 0.017 2.207
6 0.672 1.504 0.017 2.192
7 0.666 0.957 0.333 1.956
8 0.675 0.967 0.319 1.960
9 0.675 0.966 0.274 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.669 0.960 0.334 1.963
13 0.672 0.959 0.319 1.950
14 0.674 0.963 0.268 1.905
15 0.678 0.980 0.236 1.893
16 0.679 0.981 0.241 1.900
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.218
19 1.244 2.946 0.010 4.199
20 1.248 2.936 0.011 4.195
21 1.247 2.942 0.011 4.200
22 1.236 2.965 0.005 4.206
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.201
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 0.962 2.234 0.014 3.210
30 0.964 2.239 0.014 3.217
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.159 0.002 0.000 0.161
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 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 0.161
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.164 0.002 0.000 0.166
56 0.162 0.002 0.000 0.164
57 0.160 0.002 0.000 0.162
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 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.77 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 315.164
User time (sec): 310.677
System time (sec): 4.487
Elapsed time (sec): 315.289
Maximum memory used (kb): 2876348.
Average memory used (kb): N/A
Minor page faults: 247447
Major page faults: 0
Voluntary context switches: 3439