iterations/neb0_image01_iter70_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 13:09:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.254 0.398 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.491 0.263- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.421 0.456- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.583 0.320 0.385- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.598 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.639 0.499 0.485- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.549- 49 1.02 48 1.02 11 1.72
27 0.460 0.556 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.618 0.257 0.347- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.11
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.381 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.161 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.541 0.477- 5 1.10
57 0.546 0.628 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.523- 24 0.97
63 0.660 0.416 0.360- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.412 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.02
72 0.627 0.218 0.388- 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)
0.202866870 0.529158930 0.304973930
0.254230430 0.398303580 0.257038740
0.124053630 0.458088520 0.207020940
0.657746050 0.637519490 0.507168350
0.561029010 0.578782950 0.508968590
0.607614940 0.774268320 0.506092040
0.256485080 0.491457150 0.263221210
0.155973920 0.537526230 0.224545040
0.348100820 0.541332550 0.339745810
0.437326730 0.476719990 0.341079550
0.362433210 0.424164320 0.464287060
0.618316640 0.573095340 0.460118830
0.655406010 0.724045820 0.461650820
0.648715080 0.420596610 0.456406860
0.583473560 0.319520950 0.385226920
0.578455030 0.364001600 0.580030410
0.268794150 0.523516880 0.164595480
0.296788950 0.511757560 0.333362010
0.180021150 0.563273360 0.129752780
0.120746210 0.598496970 0.253178900
0.615906090 0.580949950 0.350413470
0.638527900 0.498606080 0.484703160
0.652378060 0.712300690 0.351270360
0.702601280 0.766411130 0.477499170
0.382959970 0.478779640 0.382128500
0.332923310 0.461536230 0.549463570
0.459860800 0.556124230 0.347336120
0.603225260 0.368557210 0.473954780
0.613406940 0.383442180 0.667453020
0.618112870 0.256549610 0.347453080
0.191053100 0.501084580 0.363786110
0.210700870 0.580164600 0.328560300
0.243537970 0.545031280 0.134739920
0.248943870 0.375369530 0.322825490
0.285882120 0.379056740 0.230367470
0.227433110 0.381472000 0.212275700
0.097618990 0.464765560 0.156852390
0.108330640 0.440757880 0.269245420
0.146149780 0.417862680 0.183493760
0.161490900 0.586937660 0.087231960
0.092293750 0.585577010 0.278075260
0.364801050 0.561808430 0.250286270
0.346406780 0.600076110 0.400978290
0.461049210 0.423628510 0.393045080
0.439182380 0.459639600 0.244161890
0.331142880 0.375181070 0.423290010
0.401862070 0.389910770 0.503332560
0.301234910 0.477566250 0.537834300
0.348482190 0.492622540 0.593126910
0.482381080 0.571238500 0.300998010
0.465644550 0.578658720 0.407276150
0.654003420 0.639103140 0.580307180
0.691823400 0.618949830 0.494008420
0.628387680 0.623038770 0.328000850
0.560812140 0.569410060 0.581295730
0.539133620 0.541457070 0.477441260
0.546347630 0.628485920 0.497297670
0.606732940 0.824847550 0.477110310
0.610095270 0.779641590 0.579046880
0.575425260 0.750189180 0.491783960
0.659822590 0.749953660 0.313246120
0.702976260 0.800540800 0.523452040
0.660255240 0.415596820 0.359739520
0.687761540 0.399742350 0.511251260
0.541598720 0.287971930 0.418210650
0.575387850 0.362418810 0.305546160
0.540692220 0.412387650 0.586786710
0.562032650 0.294117480 0.591496340
0.619881560 0.432167350 0.681316260
0.640596090 0.354760610 0.680683100
0.642487160 0.267258650 0.302307530
0.627322490 0.217969870 0.387557600
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)
0.20286687 0.52915893 0.30497393
0.25423043 0.39830358 0.25703874
0.12405363 0.45808852 0.20702094
0.65774605 0.63751949 0.50716835
0.56102901 0.57878295 0.50896859
0.60761494 0.77426832 0.50609204
0.25648508 0.49145715 0.26322121
0.15597392 0.53752623 0.22454504
0.34810082 0.54133255 0.33974581
0.43732673 0.47671999 0.34107955
0.36243321 0.42416432 0.46428706
0.61831664 0.57309534 0.46011883
0.65540601 0.72404582 0.46165082
0.64871508 0.42059661 0.45640686
0.58347356 0.31952095 0.38522692
0.57845503 0.36400160 0.58003041
0.26879415 0.52351688 0.16459548
0.29678895 0.51175756 0.33336201
0.18002115 0.56327336 0.12975278
0.12074621 0.59849697 0.25317890
0.61590609 0.58094995 0.35041347
0.63852790 0.49860608 0.48470316
0.65237806 0.71230069 0.35127036
0.70260128 0.76641113 0.47749917
0.38295997 0.47877964 0.38212850
0.33292331 0.46153623 0.54946357
0.45986080 0.55612423 0.34733612
0.60322526 0.36855721 0.47395478
0.61340694 0.38344218 0.66745302
0.61811287 0.25654961 0.34745308
0.19105310 0.50108458 0.36378611
0.21070087 0.58016460 0.32856030
0.24353797 0.54503128 0.13473992
0.24894387 0.37536953 0.32282549
0.28588212 0.37905674 0.23036747
0.22743311 0.38147200 0.21227570
0.09761899 0.46476556 0.15685239
0.10833064 0.44075788 0.26924542
0.14614978 0.41786268 0.18349376
0.16149090 0.58693766 0.08723196
0.09229375 0.58557701 0.27807526
0.36480105 0.56180843 0.25028627
0.34640678 0.60007611 0.40097829
0.46104921 0.42362851 0.39304508
0.43918238 0.45963960 0.24416189
0.33114288 0.37518107 0.42329001
0.40186207 0.38991077 0.50333256
0.30123491 0.47756625 0.53783430
0.34848219 0.49262254 0.59312691
0.48238108 0.57123850 0.30099801
0.46564455 0.57865872 0.40727615
0.65400342 0.63910314 0.58030718
0.69182340 0.61894983 0.49400842
0.62838768 0.62303877 0.32800085
0.56081214 0.56941006 0.58129573
0.53913362 0.54145707 0.47744126
0.54634763 0.62848592 0.49729767
0.60673294 0.82484755 0.47711031
0.61009527 0.77964159 0.57904688
0.57542526 0.75018918 0.49178396
0.65982259 0.74995366 0.31324612
0.70297626 0.80054080 0.52345204
0.66025524 0.41559682 0.35973952
0.68776154 0.39974235 0.51125126
0.54159872 0.28797193 0.41821065
0.57538785 0.36241881 0.30554616
0.54069222 0.41238765 0.58678671
0.56203265 0.29411748 0.59149634
0.61988156 0.43216735 0.68131626
0.64059609 0.35476061 0.68068310
0.64248716 0.26725865 0.30230753
0.62732249 0.21796987 0.38755760
position of ions in cartesian coordinates (Angst):
6.08600610 10.58317860 4.57460895
7.62691290 7.96607160 3.85558110
3.72160890 9.16177040 3.10531410
19.73238150 12.75038980 7.60752525
16.83087030 11.57565900 7.63452885
18.22844820 15.48536640 7.59138060
7.69455240 9.82914300 3.94831815
4.67921760 10.75052460 3.36817560
10.44302460 10.82665100 5.09618715
13.11980190 9.53439980 5.11619325
10.87299630 8.48328640 6.96430590
18.54949920 11.46190680 6.90178245
19.66218030 14.48091640 6.92476230
19.46145240 8.41193220 6.84610290
17.50420680 6.39041900 5.77840380
17.35365090 7.28003200 8.70045615
8.06382450 10.47033760 2.46893220
8.90366850 10.23515120 5.00043015
5.40063450 11.26546720 1.94629170
3.62238630 11.96993940 3.79768350
18.47718270 11.61899900 5.25620205
19.15583700 9.97212160 7.27054740
19.57134180 14.24601380 5.26905540
21.07803840 15.32822260 7.16248755
11.48879910 9.57559280 5.73192750
9.98769930 9.23072460 8.24195355
13.79582400 11.12248460 5.21004180
18.09675780 7.37114420 7.10932170
18.40220820 7.66884360 10.01179530
18.54338610 5.13099220 5.21179620
5.73159300 10.02169160 5.45679165
6.32102610 11.60329200 4.92840450
7.30613910 10.90062560 2.02109880
7.46831610 7.50739060 4.84238235
8.57646360 7.58113480 3.45551205
6.82299330 7.62944000 3.18413550
2.92856970 9.29531120 2.35278585
3.24991920 8.81515760 4.03868130
4.38449340 8.35725360 2.75240640
4.84472700 11.73875320 1.30847940
2.76881250 11.71154020 4.17112890
10.94403150 11.23616860 3.75429405
10.39220340 12.00152220 6.01467435
13.83147630 8.47257020 5.89567620
13.17547140 9.19279200 3.66242835
9.93428640 7.50362140 6.34935015
12.05586210 7.79821540 7.54998840
9.03704730 9.55132500 8.06751450
10.45446570 9.85245080 8.89690365
14.47143240 11.42477000 4.51497015
13.96933650 11.57317440 6.10914225
19.62010260 12.78206280 8.70460770
20.75470200 12.37899660 7.41012630
18.85163040 12.46077540 4.92001275
16.82436420 11.38820120 8.71943595
16.17400860 10.82914140 7.16161890
16.39042890 12.56971840 7.45946505
18.20198820 16.49695100 7.15665465
18.30285810 15.59283180 8.68570320
17.26275780 15.00378360 7.37675940
19.79467770 14.99907320 4.69869180
21.08928780 16.01081600 7.85178060
19.80765720 8.31193640 5.39609280
20.63284620 7.99484700 7.66876890
16.24796160 5.75943860 6.27315975
17.26163550 7.24837620 4.58319240
16.22076660 8.24775300 8.80180065
16.86097950 5.88234960 8.87244510
18.59644680 8.64334700 10.21974390
19.21788270 7.09521220 10.21024650
19.27461480 5.34517300 4.53461295
18.81967470 4.35939740 5.81336400
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447202E+04 (-0.4418984E+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 = 13785.11882293
-Hartree energ DENC = -19304.16885130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68666886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02088151
eigenvalues EBANDS = -1103.30532127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.20215291 eV
energy without entropy = 1447.18127140 energy(sigma->0) = 1447.19519241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223197E+04 (-0.1146163E+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 = 13785.11882293
-Hartree energ DENC = -19304.16885130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68666886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02981903
eigenvalues EBANDS = -2326.51164736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.00476434 eV
energy without entropy = 223.97494531 energy(sigma->0) = 223.99482466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871386E+03 (-0.5837863E+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 = 13785.11882293
-Hartree energ DENC = -19304.16885130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68666886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03034748
eigenvalues EBANDS = -2913.65081880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.13387864 eV
energy without entropy = -363.16422612 energy(sigma->0) = -363.14399447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7036914E+02 (-0.7009789E+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 = 13785.11882293
-Hartree energ DENC = -19304.16885130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68666886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03908758
eigenvalues EBANDS = -2984.02869407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50301381 eV
energy without entropy = -433.54210139 energy(sigma->0) = -433.51604300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573667E+01 (-0.1571173E+01)
number of electron 184.0000034 magnetization
augmentation part 8.2870308 magnetization
Broyden mixing:
rms(total) = 0.42597E+01 rms(broyden)= 0.42572E+01
rms(prec ) = 0.44199E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -19304.16885130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68666886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03920342
eigenvalues EBANDS = -2985.60247689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07668080 eV
energy without entropy = -435.11588421 energy(sigma->0) = -435.08974860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597934E+02 (-0.1482331E+02)
number of electron 184.0000024 magnetization
augmentation part 6.3921479 magnetization
Broyden mixing:
rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -19732.92723605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.00750820
PAW double counting = 10117.11989539 -9971.62677334
entropy T*S EENTRO = 0.04852493
eigenvalues EBANDS = -2531.07978675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09733910 eV
energy without entropy = -389.14586403 energy(sigma->0) = -389.11351407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468358E+01 (-0.1345251E+01)
number of electron 184.0000021 magnetization
augmentation part 6.0996177 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -19875.49787716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21938952
PAW double counting = 15001.88025486 -14857.10513168
entropy T*S EENTRO = 0.02821619
eigenvalues EBANDS = -2392.51436158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62898132 eV
energy without entropy = -385.65719750 energy(sigma->0) = -385.63838671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1473541E+01 (-0.2196401E+00)
number of electron 184.0000022 magnetization
augmentation part 6.1955455 magnetization
Broyden mixing:
rms(total) = 0.43307E+00 rms(broyden)= 0.43300E+00
rms(prec ) = 0.45255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2737 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -19948.59079155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20934447
PAW double counting = 17213.51931422 -17068.95383087
entropy T*S EENTRO = 0.03648272
eigenvalues EBANDS = -2321.73648762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15544010 eV
energy without entropy = -384.19192282 energy(sigma->0) = -384.16760101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5434721E+00 (-0.1665109E+00)
number of electron 184.0000022 magnetization
augmentation part 6.1687105 magnetization
Broyden mixing:
rms(total) = 0.13127E+00 rms(broyden)= 0.13112E+00
rms(prec ) = 0.14947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
2.2928 1.0821 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20031.29325736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41401226
PAW double counting = 18897.56137680 -18753.30314065
entropy T*S EENTRO = 0.01863861
eigenvalues EBANDS = -2242.37012619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61196800 eV
energy without entropy = -383.63060661 energy(sigma->0) = -383.61818087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7964733E-01 (-0.1649997E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1594180 magnetization
Broyden mixing:
rms(total) = 0.92975E-01 rms(broyden)= 0.92917E-01
rms(prec ) = 0.10950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.2876 1.1709 0.9849 0.9575 0.9575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20047.97867739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85343171
PAW double counting = 18961.16841338 -18816.88120943
entropy T*S EENTRO = 0.03709052
eigenvalues EBANDS = -2226.09189798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53232068 eV
energy without entropy = -383.56941120 energy(sigma->0) = -383.54468418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3252054E-01 (-0.8600232E-02)
number of electron 184.0000022 magnetization
augmentation part 6.1575337 magnetization
Broyden mixing:
rms(total) = 0.72438E-01 rms(broyden)= 0.72278E-01
rms(prec ) = 0.87683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
2.1754 1.6273 1.0496 1.0496 0.7506 0.7506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20061.50029706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11699255
PAW double counting = 18972.80049596 -18828.46758007
entropy T*S EENTRO = 0.04540274
eigenvalues EBANDS = -2212.85534278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49980013 eV
energy without entropy = -383.54520287 energy(sigma->0) = -383.51493438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1657107E-01 (-0.4968178E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1534855 magnetization
Broyden mixing:
rms(total) = 0.67025E-01 rms(broyden)= 0.66794E-01
rms(prec ) = 0.80809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
2.1877 1.7007 0.9899 0.9899 0.9844 0.9844 0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20075.16917744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35813749
PAW double counting = 18956.27375031 -18811.89771050
entropy T*S EENTRO = 0.04778377
eigenvalues EBANDS = -2199.45654122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48322907 eV
energy without entropy = -383.53101284 energy(sigma->0) = -383.49915699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5020884E-02 (-0.1399768E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1497503 magnetization
Broyden mixing:
rms(total) = 0.87757E-01 rms(broyden)= 0.87524E-01
rms(prec ) = 0.10154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
2.2739 2.2739 1.1341 1.1341 0.9050 0.6649 0.6649 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20084.79772913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53562279
PAW double counting = 18959.01334359 -18814.61851675
entropy T*S EENTRO = 0.05097937
eigenvalues EBANDS = -2190.02243658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47820818 eV
energy without entropy = -383.52918755 energy(sigma->0) = -383.49520130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1494531E-01 (-0.1111731E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1531112 magnetization
Broyden mixing:
rms(total) = 0.55513E-01 rms(broyden)= 0.55128E-01
rms(prec ) = 0.65091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
2.6733 2.6733 1.0867 1.0867 0.9263 0.8821 0.8821 0.3978 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20097.01863404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71376688
PAW double counting = 18940.27315634 -18795.84217548
entropy T*S EENTRO = 0.05225109
eigenvalues EBANDS = -2178.00215619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46326287 eV
energy without entropy = -383.51551396 energy(sigma->0) = -383.48067990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4635479E-02 (-0.1362497E-02)
number of electron 184.0000022 magnetization
augmentation part 6.1507163 magnetization
Broyden mixing:
rms(total) = 0.20278E-01 rms(broyden)= 0.20135E-01
rms(prec ) = 0.27761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
3.1557 2.5302 1.0607 1.0763 1.0763 0.9153 0.9153 0.6803 0.3740 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20111.41638602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92556190
PAW double counting = 18920.33711246 -18775.87987929
entropy T*S EENTRO = 0.05019236
eigenvalues EBANDS = -2163.83575734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45862739 eV
energy without entropy = -383.50881975 energy(sigma->0) = -383.47535818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5974489E-02 (-0.6467905E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1485534 magnetization
Broyden mixing:
rms(total) = 0.18985E-01 rms(broyden)= 0.18977E-01
rms(prec ) = 0.24054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
3.1816 2.5431 1.1341 1.1341 0.9762 0.9762 0.8850 0.7087 0.7087 0.3818
0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20119.44386466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01792796
PAW double counting = 18908.09951750 -18763.63677770
entropy T*S EENTRO = 0.04934809
eigenvalues EBANDS = -2155.91128160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46460188 eV
energy without entropy = -383.51394997 energy(sigma->0) = -383.48105124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6328811E-02 (-0.2472438E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1488167 magnetization
Broyden mixing:
rms(total) = 0.13015E-01 rms(broyden)= 0.12984E-01
rms(prec ) = 0.18145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
3.8231 2.4609 1.8365 1.0555 1.0555 1.0369 0.8740 0.8740 0.6367 0.6367
0.3736 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20122.82189132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03229259
PAW double counting = 18903.18449571 -18758.71995305
entropy T*S EENTRO = 0.05022140
eigenvalues EBANDS = -2152.55662454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47093069 eV
energy without entropy = -383.52115209 energy(sigma->0) = -383.48767116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1127469E-01 (-0.5556557E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1479531 magnetization
Broyden mixing:
rms(total) = 0.13600E-01 rms(broyden)= 0.13549E-01
rms(prec ) = 0.16443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
3.9618 2.4663 1.9742 1.1215 1.1215 1.0230 1.0230 0.8234 0.8234 0.5697
0.5697 0.3705 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20131.78139841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10025924
PAW double counting = 18893.61107042 -18749.14299132
entropy T*S EENTRO = 0.04901507
eigenvalues EBANDS = -2143.67868891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48220538 eV
energy without entropy = -383.53122045 energy(sigma->0) = -383.49854374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5285186E-02 (-0.1029420E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1483487 magnetization
Broyden mixing:
rms(total) = 0.69382E-02 rms(broyden)= 0.69234E-02
rms(prec ) = 0.91271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
4.8939 2.5525 2.0599 1.5603 1.1766 1.1766 0.8844 0.8844 0.8758 0.6912
0.6912 0.5847 0.3735 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20134.03672838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10754950
PAW double counting = 18893.50127843 -18749.03270043
entropy T*S EENTRO = 0.04952381
eigenvalues EBANDS = -2141.43694203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48749057 eV
energy without entropy = -383.53701438 energy(sigma->0) = -383.50399850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1006029E-01 (-0.8914759E-04)
number of electron 184.0000022 magnetization
augmentation part 6.1481509 magnetization
Broyden mixing:
rms(total) = 0.36578E-02 rms(broyden)= 0.36508E-02
rms(prec ) = 0.48932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
6.0170 2.8401 2.3019 1.8788 1.1374 1.1374 0.8941 0.8941 0.8936 0.8420
0.8420 0.5696 0.5696 0.3730 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20138.51823483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11702464
PAW double counting = 18891.20865136 -18746.73737408
entropy T*S EENTRO = 0.04961191
eigenvalues EBANDS = -2136.97775840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49755086 eV
energy without entropy = -383.54716278 energy(sigma->0) = -383.51408817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6182327E-02 (-0.6153998E-04)
number of electron 184.0000022 magnetization
augmentation part 6.1476975 magnetization
Broyden mixing:
rms(total) = 0.40494E-02 rms(broyden)= 0.40395E-02
rms(prec ) = 0.46639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
6.1672 2.9155 2.3591 1.7931 1.1483 1.1483 0.8863 0.8863 0.9301 0.9301
0.7059 0.7059 0.6013 0.6013 0.3728 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20140.34882146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11880113
PAW double counting = 18893.38654746 -18748.91549438
entropy T*S EENTRO = 0.04972390
eigenvalues EBANDS = -2135.15501837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50373319 eV
energy without entropy = -383.55345709 energy(sigma->0) = -383.52030782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2253593E-02 (-0.9890830E-05)
number of electron 184.0000022 magnetization
augmentation part 6.1477171 magnetization
Broyden mixing:
rms(total) = 0.28123E-02 rms(broyden)= 0.28117E-02
rms(prec ) = 0.33540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
6.6731 3.0822 2.4043 1.7412 1.2237 1.2237 1.0379 1.0379 0.9848 0.9848
0.8756 0.8756 0.7315 0.5994 0.5994 0.3729 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20140.65384614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11667991
PAW double counting = 18894.76854170 -18750.29756214
entropy T*S EENTRO = 0.04966672
eigenvalues EBANDS = -2134.84999538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50598678 eV
energy without entropy = -383.55565351 energy(sigma->0) = -383.52254236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3521881E-02 (-0.1796593E-04)
number of electron 184.0000022 magnetization
augmentation part 6.1478401 magnetization
Broyden mixing:
rms(total) = 0.13752E-02 rms(broyden)= 0.13687E-02
rms(prec ) = 0.17763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
7.4082 3.4604 2.3799 2.0954 2.0954 1.1084 1.1084 0.9165 0.9165 1.0246
0.8572 0.8572 0.8049 0.8049 0.5882 0.5882 0.3729 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.21373884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11286496
PAW double counting = 18897.19391023 -18752.72263076
entropy T*S EENTRO = 0.04963679
eigenvalues EBANDS = -2134.29007958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50950867 eV
energy without entropy = -383.55914545 energy(sigma->0) = -383.52605426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2469991E-02 (-0.1255799E-04)
number of electron 184.0000022 magnetization
augmentation part 6.1477658 magnetization
Broyden mixing:
rms(total) = 0.19445E-02 rms(broyden)= 0.19414E-02
rms(prec ) = 0.21571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
7.5536 3.5778 2.3432 2.3432 1.8490 1.0224 1.0224 1.1973 1.0880 1.0880
0.8717 0.8717 0.9415 0.7586 0.7586 0.5960 0.5960 0.3729 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.53373449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10967698
PAW double counting = 18898.05336474 -18753.58201655
entropy T*S EENTRO = 0.04959857
eigenvalues EBANDS = -2133.96939644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51197866 eV
energy without entropy = -383.56157723 energy(sigma->0) = -383.52851151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7345069E-03 (-0.2897830E-05)
number of electron 184.0000022 magnetization
augmentation part 6.1477746 magnetization
Broyden mixing:
rms(total) = 0.14060E-02 rms(broyden)= 0.14049E-02
rms(prec ) = 0.16073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
7.8941 4.3350 2.5044 2.5044 1.6063 1.1321 1.1321 1.2437 1.2437 0.9836
0.9836 0.8576 0.8576 0.8326 0.8326 0.8515 0.2687 0.3729 0.5957 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.58211725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10748355
PAW double counting = 18897.40525172 -18752.93359408
entropy T*S EENTRO = 0.04966925
eigenvalues EBANDS = -2133.91993488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51271316 eV
energy without entropy = -383.56238241 energy(sigma->0) = -383.52926958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6911387E-03 (-0.3826892E-05)
number of electron 184.0000022 magnetization
augmentation part 6.1476939 magnetization
Broyden mixing:
rms(total) = 0.58258E-03 rms(broyden)= 0.57764E-03
rms(prec ) = 0.67509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
8.0577 4.7655 2.5358 2.5358 1.6760 1.6760 1.1035 1.1035 1.1390 1.0578
1.0578 0.8714 0.8714 0.8733 0.8733 0.7451 0.7451 0.2687 0.3729 0.5936
0.5936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.62530611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10603769
PAW double counting = 18897.55489809 -18753.08338514
entropy T*S EENTRO = 0.04966821
eigenvalues EBANDS = -2133.87584557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51340430 eV
energy without entropy = -383.56307251 energy(sigma->0) = -383.52996037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2332658E-03 (-0.5007972E-06)
number of electron 184.0000022 magnetization
augmentation part 6.1476830 magnetization
Broyden mixing:
rms(total) = 0.33125E-03 rms(broyden)= 0.33031E-03
rms(prec ) = 0.41311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
8.3940 5.1098 2.7207 2.7207 1.8564 1.8564 1.1672 1.1672 1.1694 1.1694
1.0639 0.9086 0.9086 0.8647 0.8647 0.9065 0.7829 0.7829 0.2687 0.3729
0.5948 0.5948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.64536636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10562011
PAW double counting = 18897.62982068 -18753.15830741
entropy T*S EENTRO = 0.04966904
eigenvalues EBANDS = -2133.85560215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51363757 eV
energy without entropy = -383.56330661 energy(sigma->0) = -383.53019392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2315472E-03 (-0.9627435E-06)
number of electron 184.0000022 magnetization
augmentation part 6.1477110 magnetization
Broyden mixing:
rms(total) = 0.49547E-03 rms(broyden)= 0.49436E-03
rms(prec ) = 0.55707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
8.4956 5.3622 2.8953 2.5438 1.9425 1.9425 1.1778 1.1778 1.2043 1.1348
1.1348 0.9159 0.9159 0.8683 0.8683 0.8903 0.8687 0.7668 0.7668 0.2687
0.3729 0.5948 0.5948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.66592796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10524370
PAW double counting = 18897.21737282 -18752.74578026
entropy T*S EENTRO = 0.04964373
eigenvalues EBANDS = -2133.83494967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51386912 eV
energy without entropy = -383.56351284 energy(sigma->0) = -383.53041702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6385474E-04 (-0.2430009E-06)
number of electron 184.0000022 magnetization
augmentation part 6.1477044 magnetization
Broyden mixing:
rms(total) = 0.20903E-03 rms(broyden)= 0.20839E-03
rms(prec ) = 0.24047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
8.5207 5.7172 3.0933 2.4143 2.4143 1.7381 1.7381 1.2295 1.2295 1.1323
1.0896 1.0896 0.9372 0.9372 0.8709 0.8709 0.2687 0.3729 0.8144 0.8144
0.5949 0.5949 0.7753 0.7753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.67516649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10546106
PAW double counting = 18897.33730989 -18752.86581293
entropy T*S EENTRO = 0.04965337
eigenvalues EBANDS = -2133.82590640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51393297 eV
energy without entropy = -383.56358634 energy(sigma->0) = -383.53048409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6435950E-04 (-0.2379209E-06)
number of electron 184.0000022 magnetization
augmentation part 6.1476887 magnetization
Broyden mixing:
rms(total) = 0.11280E-03 rms(broyden)= 0.11242E-03
rms(prec ) = 0.13143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
8.6140 5.9935 3.4204 2.5897 2.0719 2.0719 1.4055 1.4055 1.1959 1.1959
1.1164 1.1164 0.2687 0.9038 0.9038 0.8908 0.8908 0.3729 0.8579 0.8579
0.8734 0.7602 0.7602 0.5949 0.5949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.68513415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10558645
PAW double counting = 18897.27923309 -18752.80781455
entropy T*S EENTRO = 0.04964667
eigenvalues EBANDS = -2133.81604337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51399733 eV
energy without entropy = -383.56364400 energy(sigma->0) = -383.53054622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2075792E-04 (-0.1029199E-06)
number of electron 184.0000022 magnetization
augmentation part 6.1476843 magnetization
Broyden mixing:
rms(total) = 0.11005E-03 rms(broyden)= 0.10992E-03
rms(prec ) = 0.12262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
8.6598 6.2121 3.6649 2.4835 2.4835 1.5316 1.5316 1.2242 1.2242 1.1594
1.1594 1.1537 1.1537 1.1463 0.9203 0.9203 0.8806 0.8806 0.2687 0.3729
0.7925 0.7925 0.8372 0.5949 0.5949 0.7198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.69008309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10551243
PAW double counting = 18897.23895917 -18752.76752366
entropy T*S EENTRO = 0.04964752
eigenvalues EBANDS = -2133.81105898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51401809 eV
energy without entropy = -383.56366561 energy(sigma->0) = -383.53056726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1048623E-04 (-0.4948591E-07)
number of electron 184.0000022 magnetization
augmentation part 6.1476907 magnetization
Broyden mixing:
rms(total) = 0.67628E-04 rms(broyden)= 0.67505E-04
rms(prec ) = 0.79572E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
8.7007 6.4354 3.8248 2.5496 2.5496 1.9785 1.9785 1.2808 1.2808 1.1812
1.1812 1.1981 1.0884 1.0884 0.9308 0.9308 0.8737 0.8737 0.2687 0.3729
0.8645 0.8179 0.8179 0.7816 0.7816 0.5949 0.5949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.69362259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10551904
PAW double counting = 18897.23886102 -18752.76740956
entropy T*S EENTRO = 0.04965087
eigenvalues EBANDS = -2133.80755588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51402857 eV
energy without entropy = -383.56367945 energy(sigma->0) = -383.53057886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1294071E-04 (-0.4430828E-07)
number of electron 184.0000022 magnetization
augmentation part 6.1476953 magnetization
Broyden mixing:
rms(total) = 0.68738E-04 rms(broyden)= 0.68703E-04
rms(prec ) = 0.74671E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7139
8.8256 6.7549 4.3603 2.7421 2.4169 1.8764 1.8764 1.5885 1.2022 1.2022
1.1855 1.1855 0.2687 1.1045 1.1045 0.3729 0.9195 0.9195 0.8832 0.8832
0.9873 0.9873 0.5949 0.5949 0.7978 0.7978 0.7780 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.69821164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10552008
PAW double counting = 18897.24173119 -18752.77027732
entropy T*S EENTRO = 0.04964808
eigenvalues EBANDS = -2133.80298043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51404151 eV
energy without entropy = -383.56368960 energy(sigma->0) = -383.53059088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5816661E-05 (-0.2056048E-07)
number of electron 184.0000022 magnetization
augmentation part 6.1476953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.11882293
-Hartree energ DENC = -20141.70134025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10552359
PAW double counting = 18897.20660505 -18752.73513829
entropy T*S EENTRO = 0.04964948
eigenvalues EBANDS = -2133.79987545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51404733 eV
energy without entropy = -383.56369681 energy(sigma->0) = -383.53059716
--------------------------------------------------------------------------------------------------------
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 -57.5975 2 -57.4257 3 -57.9746 4 -57.6513 5 -57.5763
6 -58.0284 7 -93.0752 8 -93.5298 9 -93.0757 10 -92.8005
11 -92.7778 12 -93.1885 13 -93.5738 14 -93.1373 15 -92.8413
16 -92.8006 17 -79.3804 18 -79.7226 19 -80.4389 20 -80.2402
21 -79.5054 22 -79.8025 23 -80.5006 24 -80.2903 25 -71.9878
26 -72.2339 27 -72.2706 28 -71.9460 29 -72.1585 30 -72.3512
31 -41.7133 32 -41.6229 33 -43.4362 34 -41.2297 35 -41.1879
36 -41.2869 37 -41.7687 38 -41.8030 39 -41.7378 40 -44.7723
41 -44.7121 42 -39.7812 43 -39.7478 44 -39.7030 45 -39.7650
46 -39.7350 47 -39.8229 48 -42.9210 49 -42.9568 50 -42.9582
51 -42.9487 52 -41.7628 53 -41.6713 54 -43.5446 55 -41.3679
56 -41.3094 57 -41.4473 58 -41.8131 59 -41.8558 60 -41.7962
61 -44.8156 62 -44.7204 63 -39.9201 64 -39.8456 65 -39.8661
66 -39.8309 67 -39.7414 68 -39.8132 69 -42.9274 70 -42.9205
71 -43.0327 72 -43.0797
E-fermi : -5.1977 XC(G=0): -1.0397 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0622 2.00000
2 -25.0109 2.00000
3 -24.5012 2.00000
4 -24.4617 2.00000
5 -24.1495 2.00000
6 -24.0681 2.00000
7 -23.6383 2.00000
8 -23.5401 2.00000
9 -20.5232 2.00000
10 -20.5137 2.00000
11 -20.3407 2.00000
12 -20.3292 2.00000
13 -19.5588 2.00000
14 -19.5452 2.00000
15 -17.2895 2.00000
16 -17.2352 2.00000
17 -16.7935 2.00000
18 -16.7119 2.00000
19 -16.3923 2.00000
20 -16.2904 2.00000
21 -13.7090 2.00000
22 -13.6017 2.00000
23 -13.3679 2.00000
24 -13.2464 2.00000
25 -12.8145 2.00000
26 -12.7630 2.00000
27 -12.5534 2.00000
28 -12.5127 2.00000
29 -12.2755 2.00000
30 -12.1509 2.00000
31 -11.7081 2.00000
32 -11.6358 2.00000
33 -11.4636 2.00000
34 -11.3647 2.00000
35 -11.3184 2.00000
36 -11.3145 2.00000
37 -10.5610 2.00000
38 -10.5281 2.00000
39 -10.2471 2.00000
40 -10.1835 2.00000
41 -9.9985 2.00000
42 -9.9358 2.00000
43 -9.8434 2.00000
44 -9.7906 2.00000
45 -9.6561 2.00000
46 -9.6308 2.00000
47 -9.5681 2.00000
48 -9.4959 2.00000
49 -9.4609 2.00000
50 -9.3883 2.00000
51 -9.2644 2.00000
52 -9.1673 2.00000
53 -9.1574 2.00000
54 -9.1000 2.00000
55 -9.0816 2.00000
56 -8.9613 2.00000
57 -8.7942 2.00000
58 -8.7267 2.00000
59 -8.6518 2.00000
60 -8.6252 2.00000
61 -8.4802 2.00000
62 -8.4551 2.00000
63 -8.2347 2.00000
64 -8.2019 2.00000
65 -8.0883 2.00000
66 -8.0773 2.00000
67 -7.9279 2.00000
68 -7.9211 2.00000
69 -7.8435 2.00000
70 -7.8056 2.00000
71 -7.5487 2.00000
72 -7.4688 2.00000
73 -7.4481 2.00000
74 -7.3534 2.00000
75 -7.1990 2.00000
76 -7.1017 2.00000
77 -7.0786 2.00000
78 -7.0463 2.00000
79 -6.8769 2.00000
80 -6.8596 2.00000
81 -6.7721 2.00000
82 -6.7388 2.00000
83 -6.7003 2.00000
84 -6.5765 2.00000
85 -6.0956 2.00000
86 -6.0449 2.00000
87 -5.9696 2.00000
88 -5.9109 2.00001
89 -5.4047 2.05673
90 -5.4000 2.05249
91 -5.3575 1.97950
92 -5.3353 1.91126
93 -0.8361 -0.00000
94 -0.7666 -0.00000
95 -0.3740 -0.00000
96 -0.3493 -0.00000
97 -0.2080 -0.00000
98 -0.1128 -0.00000
99 -0.0644 -0.00000
100 -0.0423 -0.00000
101 0.1412 0.00000
102 0.2388 0.00000
103 0.2849 0.00000
104 0.3303 0.00000
105 0.3717 0.00000
106 0.4046 0.00000
107 0.5102 0.00000
108 0.5213 0.00000
109 0.5403 0.00000
110 0.5952 0.00000
111 0.6312 0.00000
112 0.6567 0.00000
113 0.6732 0.00000
114 0.6930 0.00000
115 0.7485 0.00000
116 0.7577 0.00000
117 0.8004 0.00000
118 0.8129 0.00000
119 0.8286 0.00000
120 0.8394 0.00000
121 0.9039 0.00000
122 0.9150 0.00000
123 0.9243 0.00000
124 1.0299 0.00000
125 1.0459 0.00000
126 1.0815 0.00000
127 1.0937 0.00000
128 1.1133 0.00000
129 1.1416 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
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.001 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.443 -0.002
-0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.013 -0.003 8.443 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.104 0.200 -0.041 0.015 0.031 -0.007
-3.076 1.331 -0.079 -0.158 0.039 -0.009 -0.017 0.004
0.104 -0.079 1.590 0.000 -0.006 0.137 -0.003 0.005
0.200 -0.158 0.000 1.586 0.000 -0.003 0.131 -0.002
-0.041 0.039 -0.006 0.000 1.602 0.005 -0.002 0.124
0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5050.64426 3574.52979 5159.93194 600.77316 -447.01677 1356.48272
Hartree 7052.16560 5701.10768 7388.43033 500.40748 -375.80786 1316.78855
E(xc) -723.79060 -723.97063 -723.80073 0.28035 -0.29848 -0.12018
Local -14095.50814-11263.76789-14515.20902 -1093.42175 801.09562 -2675.66363
n-local -65.40758 -63.20738 -64.67427 0.08926 -0.21091 -1.41320
augment 11.01100 10.19801 10.07378 -0.33259 1.46589 -0.02363
Kinetic 2746.74546 2740.83221 2721.08883 -7.71917 20.57490 4.00597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3772532 -11.5154690 -11.3964109 0.0767273 -0.1975992 0.0566071
in kB -2.0253752 -2.0499804 -2.0287857 0.0136590 -0.0351766 0.0100772
external PRESSURE = -2.0347138 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
-----------------------------------------------------------------------------------------------
0.918E+02 -.318E+02 -.106E+03 -.906E+02 0.303E+02 0.103E+03 -.123E+01 0.142E+01 0.328E+01 0.580E-05 -.130E-04 0.259E-04
0.526E+02 0.182E+03 0.258E+02 -.523E+02 -.179E+03 -.256E+02 -.329E+00 -.301E+01 -.291E+00 0.450E-04 -.198E-04 -.235E-04
0.150E+03 0.112E+03 0.245E+02 -.148E+03 -.109E+03 -.243E+02 -.170E+01 -.253E+01 -.250E+00 0.128E-04 0.155E-04 0.803E-05
-.122E+03 -.286E+02 -.105E+03 0.119E+03 0.288E+02 0.102E+03 0.275E+01 -.214E+00 0.254E+01 -.281E-04 0.170E-04 0.373E-05
0.873E+02 -.525E+02 -.862E+02 -.844E+02 0.520E+02 0.850E+02 -.288E+01 0.559E+00 0.122E+01 -.801E-04 0.413E-04 -.102E-04
0.574E+02 -.146E+03 -.608E+02 -.552E+02 0.145E+03 0.595E+02 -.218E+01 0.169E+01 0.137E+01 -.379E-04 -.700E-04 0.620E-04
0.779E+02 0.541E+02 -.220E+01 -.802E+02 -.560E+02 0.662E+00 0.230E+01 0.185E+01 0.151E+01 -.115E-04 -.354E-04 -.951E-04
0.111E+03 0.225E+02 -.208E+02 -.112E+03 -.253E+02 0.225E+02 0.123E+00 0.289E+01 -.170E+01 -.266E-04 -.913E-05 0.401E-04
-.310E+02 -.160E+03 0.258E+02 0.327E+02 0.162E+03 -.270E+02 -.168E+01 -.254E+01 0.116E+01 0.236E-03 0.588E-04 -.213E-05
-.603E+02 0.934E+02 0.729E+02 0.619E+02 -.945E+02 -.739E+02 -.152E+01 0.110E+01 0.937E+00 0.115E-03 0.293E-03 0.146E-04
0.883E+01 0.161E+03 -.741E+02 -.904E+01 -.163E+03 0.754E+02 0.200E+00 0.221E+01 -.134E+01 0.762E-04 0.164E-04 -.732E-04
-.233E+02 -.485E+02 -.483E+02 0.216E+02 0.512E+02 0.485E+02 0.171E+01 -.272E+01 -.250E+00 -.996E-04 0.174E-03 -.734E-04
-.350E+02 -.866E+02 -.556E+02 0.330E+02 0.862E+02 0.582E+02 0.202E+01 0.403E+00 -.254E+01 -.382E-05 -.105E-04 0.184E-04
-.201E+03 0.100E+03 0.495E+02 0.203E+03 -.103E+03 -.510E+02 -.204E+01 0.230E+01 0.155E+01 0.205E-03 0.162E-05 -.883E-05
0.590E+02 0.946E+02 0.859E+02 -.609E+02 -.949E+02 -.876E+02 0.192E+01 0.410E+00 0.165E+01 -.244E-03 0.135E-03 -.273E-04
0.825E+02 0.108E+03 -.976E+02 -.838E+02 -.109E+03 0.995E+02 0.139E+01 0.229E+00 -.178E+01 0.265E-04 0.552E-04 0.299E-03
-.924E+02 -.592E+02 0.262E+03 0.128E+03 0.549E+02 -.273E+03 -.356E+02 0.425E+01 0.111E+02 0.931E-04 -.771E-04 0.210E-04
0.637E+02 -.546E+02 -.996E+02 -.703E+02 0.514E+02 0.117E+03 0.663E+01 0.317E+01 -.171E+02 0.118E-03 -.128E-04 -.605E-04
0.589E+02 -.111E+03 0.243E+03 -.252E+02 0.101E+03 -.242E+03 -.337E+02 0.935E+01 -.111E+01 0.277E-04 -.941E-04 0.232E-04
0.225E+03 -.229E+03 -.553E+02 -.209E+03 0.262E+03 0.478E+02 -.162E+02 -.335E+02 0.737E+01 0.444E-04 -.352E-04 0.816E-04
-.189E+02 0.257E+02 0.287E+03 0.343E+01 -.545E+02 -.305E+03 0.154E+02 0.288E+02 0.183E+02 -.456E-04 0.287E-04 -.662E-04
-.195E+03 0.447E+02 -.855E+02 0.201E+03 -.428E+02 0.100E+03 -.590E+01 -.194E+01 -.149E+02 0.111E-05 0.448E-04 -.666E-04
-.846E+02 -.111E+03 0.250E+03 0.754E+02 0.777E+02 -.255E+03 0.915E+01 0.334E+02 0.564E+01 -.725E-05 -.777E-04 -.566E-04
-.301E+03 -.174E+03 -.279E+02 0.327E+03 0.161E+03 0.371E+01 -.261E+02 0.127E+02 0.242E+02 -.357E-04 -.131E-03 -.270E-04
-.182E+02 0.456E+02 -.750E+01 0.181E+02 -.470E+02 0.809E+01 0.314E-01 0.145E+01 -.613E+00 0.207E-03 0.123E-03 -.707E-05
0.905E+02 0.415E+02 -.200E+03 -.893E+02 -.570E+02 0.203E+03 -.129E+01 0.154E+02 -.340E+01 0.602E-04 0.482E-04 -.419E-04
-.130E+02 -.119E+03 0.595E+02 -.382E+00 0.119E+03 -.638E+02 0.133E+02 0.132E+00 0.443E+01 -.257E-03 0.865E-04 -.118E-03
-.294E+02 0.123E+03 0.115E+01 0.284E+02 -.123E+03 -.875E+00 0.993E+00 0.459E+00 -.351E+00 -.375E-04 0.208E-03 0.234E-03
-.590E+02 0.768E+02 -.208E+03 0.454E+02 -.823E+02 0.214E+03 0.135E+02 0.542E+01 -.638E+01 -.651E-04 0.181E-04 0.561E-04
-.679E+02 0.179E+03 0.982E+02 0.544E+02 -.179E+03 -.104E+03 0.136E+02 0.640E+00 0.539E+01 0.786E-04 0.908E-04 0.897E-04
0.427E+02 0.270E+02 -.721E+02 -.443E+02 -.297E+02 0.763E+02 0.165E+01 0.264E+01 -.423E+01 -.628E-05 0.256E-05 0.149E-04
0.738E+01 -.740E+02 -.421E+02 -.624E+01 0.789E+02 0.439E+02 -.113E+01 -.486E+01 -.174E+01 -.241E-05 -.300E-05 0.128E-04
0.439E+02 -.487E+02 0.762E+02 -.500E+02 0.523E+02 -.801E+02 0.610E+01 -.358E+01 0.385E+01 0.423E-04 -.258E-04 0.137E-04
0.255E+02 0.629E+02 -.497E+02 -.262E+02 -.652E+02 0.546E+02 0.739E+00 0.229E+01 -.483E+01 0.124E-04 -.226E-05 -.142E-04
-.375E+02 0.601E+02 0.333E+02 0.422E+02 -.620E+02 -.353E+02 -.466E+01 0.192E+01 0.196E+01 0.538E-06 -.496E-05 0.172E-05
0.485E+02 0.580E+02 0.410E+02 -.524E+02 -.597E+02 -.442E+02 0.387E+01 0.169E+01 0.328E+01 0.221E-04 -.327E-05 0.251E-05
0.707E+02 0.138E+02 0.469E+02 -.746E+02 -.132E+02 -.506E+02 0.386E+01 -.596E+00 0.367E+01 0.792E-05 0.183E-05 0.330E-05
0.558E+02 0.401E+02 -.476E+02 -.581E+02 -.419E+02 0.520E+02 0.230E+01 0.175E+01 -.450E+01 0.458E-05 0.944E-05 0.361E-05
0.233E+01 0.679E+02 0.275E+02 0.872E+00 -.719E+02 -.292E+02 -.321E+01 0.397E+01 0.174E+01 -.244E-05 0.130E-04 0.278E-05
0.635E+02 -.614E+02 0.923E+02 -.681E+02 0.655E+02 -.979E+02 0.460E+01 -.412E+01 0.559E+01 -.484E-05 -.618E-05 -.139E-04
0.113E+03 0.136E+01 -.438E+02 -.120E+03 -.337E+01 0.471E+02 0.745E+01 0.199E+01 -.326E+01 0.270E-04 0.546E-07 0.792E-05
-.140E+02 -.346E+02 0.479E+02 0.151E+02 0.355E+02 -.507E+02 -.104E+01 -.886E+00 0.285E+01 0.428E-04 0.114E-05 0.183E-04
0.675E+01 -.624E+02 -.270E+02 -.685E+01 0.648E+02 0.289E+02 0.944E-01 -.244E+01 -.190E+01 0.377E-04 -.413E-05 -.184E-05
-.166E+02 0.412E+02 -.831E+01 0.181E+02 -.434E+02 0.989E+01 -.147E+01 0.217E+01 -.157E+01 -.264E-04 0.438E-04 -.214E-04
-.876E+01 0.223E+02 0.551E+02 0.886E+01 -.230E+02 -.581E+02 -.100E+00 0.718E+00 0.299E+01 0.783E-05 0.422E-04 0.365E-04
0.244E+02 0.596E+02 -.111E+01 -.264E+02 -.616E+02 -.172E+00 0.194E+01 0.205E+01 0.128E+01 0.185E-04 0.269E-05 -.980E-05
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.248E+01 0.147E+01 -.124E+01 0.240E-05 0.172E-04 -.251E-04
0.851E+02 -.184E+02 -.252E+02 -.918E+02 0.205E+02 0.240E+02 0.673E+01 -.217E+01 0.119E+01 -.284E-04 0.211E-04 -.588E-05
-.188E+02 -.443E+02 -.778E+02 0.221E+02 0.487E+02 0.826E+02 -.330E+01 -.432E+01 -.472E+01 0.284E-04 0.367E-04 0.169E-04
-.447E+02 -.388E+02 0.674E+02 0.496E+02 0.410E+02 -.725E+02 -.476E+01 -.220E+01 0.502E+01 -.131E-03 -.411E-04 0.993E-04
-.528E+01 -.539E+02 -.593E+02 0.640E+01 0.570E+02 0.655E+02 -.114E+01 -.320E+01 -.625E+01 -.518E-04 -.660E-04 -.150E-03
-.199E+02 -.102E+02 -.855E+02 0.194E+02 0.103E+02 0.907E+02 0.496E+00 -.105E+00 -.524E+01 -.914E-05 0.906E-05 0.139E-04
-.926E+02 0.160E+02 -.732E+01 0.974E+02 -.178E+02 0.644E+01 -.488E+01 0.179E+01 0.894E+00 -.377E-05 0.406E-05 -.347E-05
-.352E+02 -.619E+02 0.745E+02 0.382E+02 0.687E+02 -.774E+02 -.301E+01 -.683E+01 0.295E+01 -.134E-04 -.160E-04 -.935E-05
0.166E+02 -.388E+01 -.799E+02 -.167E+02 0.294E+01 0.852E+02 0.859E-01 0.937E+00 -.529E+01 -.187E-04 0.143E-04 -.395E-06
0.461E+02 0.258E+02 0.721E+01 -.493E+02 -.294E+02 -.953E+01 0.323E+01 0.367E+01 0.231E+01 -.304E-04 0.241E-04 -.930E-05
0.425E+02 -.631E+02 -.869E+01 -.447E+02 0.679E+02 0.785E+01 0.217E+01 -.479E+01 0.836E+00 -.185E-04 -.107E-04 0.795E-06
0.118E+02 -.814E+02 0.139E+02 -.120E+02 0.863E+02 -.160E+02 0.183E+00 -.494E+01 0.210E+01 -.706E-05 -.433E-04 0.200E-04
0.438E+01 -.348E+02 -.733E+02 -.409E+01 0.354E+02 0.786E+02 -.288E+00 -.542E+00 -.531E+01 -.100E-04 -.160E-04 0.852E-05
0.627E+02 -.137E+02 -.665E+00 -.675E+02 0.114E+02 -.387E+00 0.476E+01 0.232E+01 0.104E+01 0.787E-05 -.640E-05 0.149E-04
-.336E+02 -.886E+02 0.867E+02 0.356E+02 0.949E+02 -.918E+02 -.191E+01 -.630E+01 0.504E+01 0.882E-06 -.879E-05 -.247E-04
-.364E+02 -.884E+02 -.728E+02 0.368E+02 0.943E+02 0.786E+02 -.343E+00 -.587E+01 -.582E+01 -.105E-04 -.461E-04 -.120E-04
-.454E+02 0.149E+02 0.509E+02 0.462E+02 -.150E+02 -.539E+02 -.727E+00 0.157E+00 0.299E+01 0.306E-04 0.295E-04 -.112E-04
-.701E+02 0.257E+02 -.192E+02 0.725E+02 -.265E+02 0.209E+02 -.243E+01 0.862E+00 -.171E+01 0.203E-04 0.668E-06 0.133E-04
0.384E+02 0.421E+02 -.538E+00 -.411E+02 -.434E+02 0.153E+01 0.264E+01 0.132E+01 -.985E+00 -.658E-04 0.889E-05 0.139E-04
0.800E+01 0.311E+00 0.513E+02 -.853E+01 0.147E+01 -.538E+02 0.534E+00 -.178E+01 0.249E+01 -.377E-04 0.496E-04 -.239E-04
0.397E+02 -.306E+01 -.262E+02 -.421E+02 0.502E+01 0.264E+02 0.234E+01 -.197E+01 -.217E+00 0.749E-06 0.874E-05 0.215E-04
0.188E+02 0.565E+02 -.244E+02 -.199E+02 -.594E+02 0.248E+02 0.105E+01 0.288E+01 -.384E+00 0.334E-05 0.214E-04 0.196E-04
-.269E+02 -.585E+02 -.538E+02 0.282E+02 0.655E+02 0.554E+02 -.131E+01 -.693E+01 -.157E+01 -.210E-04 -.715E-04 -.129E-04
-.751E+02 0.564E+02 -.447E+02 0.809E+02 -.605E+02 0.462E+02 -.571E+01 0.409E+01 -.149E+01 -.655E-04 0.542E-04 -.207E-04
-.686E+02 0.117E+02 0.653E+02 0.736E+02 -.102E+02 -.700E+02 -.506E+01 -.148E+01 0.483E+01 0.934E-04 0.435E-04 -.661E-04
-.335E+02 0.837E+02 -.320E+02 0.354E+02 -.892E+02 0.362E+02 -.189E+01 0.552E+01 -.421E+01 0.349E-04 -.696E-04 0.789E-04
-----------------------------------------------------------------------------------------------
0.412E+02 -.601E+02 -.322E+02 -.270E-12 0.583E-12 -.213E-12 -.412E+02 0.601E+02 0.321E+02 0.255E-03 0.884E-03 0.222E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08601 10.58318 4.57461 -0.029038 0.009057 0.019382
7.62691 7.96607 3.85558 -0.010666 0.009651 -0.001823
3.72161 9.16177 3.10531 0.000855 0.016077 -0.000913
19.73238 12.75039 7.60753 0.013377 -0.005306 -0.015668
16.83087 11.57566 7.63453 0.012195 0.000311 0.016868
18.22845 15.48537 7.59138 -0.001826 0.025042 -0.004569
7.69455 9.82914 3.94832 0.036750 -0.002531 -0.029122
4.67922 10.75052 3.36818 -0.052586 0.014595 -0.003331
10.44302 10.82665 5.09619 -0.024684 -0.031874 0.013564
13.11980 9.53440 5.11619 0.023299 0.008078 -0.025706
10.87300 8.48329 6.96431 -0.009522 0.028592 -0.025681
18.54950 11.46191 6.90178 0.002505 -0.004548 0.010622
19.66218 14.48092 6.92476 -0.014325 -0.028190 0.018097
19.46145 8.41193 6.84610 -0.018063 0.033390 0.028940
17.50421 6.39042 5.77840 0.015357 0.046196 -0.015465
17.35365 7.28003 8.70046 0.043271 0.030221 0.114899
8.06382 10.47034 2.46893 0.014225 -0.007478 0.024777
8.90367 10.23515 5.00043 0.039676 0.022526 0.017435
5.40063 11.26547 1.94629 0.027470 -0.007064 0.048095
3.62239 11.96994 3.79768 0.130795 0.006742 -0.069680
18.47718 11.61900 5.25620 0.000226 0.033778 -0.012532
19.15584 9.97212 7.27055 -0.015756 -0.008698 -0.007557
19.57134 14.24601 5.26906 -0.036735 0.026263 -0.018781
21.07804 15.32822 7.16249 0.021208 0.031606 0.047865
11.48880 9.57559 5.73193 -0.012748 0.026060 -0.027620
9.98770 9.23072 8.24195 -0.069381 -0.006009 -0.024814
13.79582 11.12248 5.21004 -0.057887 0.000733 0.191398
18.09676 7.37114 7.10932 -0.005816 -0.034363 -0.080402
18.40221 7.66884 10.01180 -0.074272 -0.076403 -0.068807
18.54339 5.13099 5.21180 0.054563 0.046802 -0.083748
5.73159 10.02169 5.45679 0.017596 0.000905 -0.005641
6.32103 11.60329 4.92840 0.012467 -0.008815 -0.006819
7.30614 10.90063 2.02110 -0.017054 -0.010565 -0.015866
7.46832 7.50739 4.84238 -0.003227 -0.001625 0.018835
8.57646 7.58113 3.45551 0.017228 -0.015793 -0.008588
6.82299 7.62944 3.18414 -0.012586 -0.013770 -0.009629
2.92857 9.29531 2.35279 0.005486 -0.006776 0.011116
3.24992 8.81516 4.03868 0.001555 0.000271 -0.009648
4.38449 8.35725 2.75241 -0.003822 0.002765 0.002431
4.84473 11.73875 1.30848 -0.027136 0.017848 -0.024264
2.76881 11.71154 4.17113 -0.107722 -0.024828 0.043196
10.94403 11.23617 3.75429 0.007520 -0.005385 0.003632
10.39220 12.00152 6.01467 -0.005749 -0.004640 -0.001936
13.83148 8.47257 5.89568 -0.002409 0.018933 0.000842
13.17547 9.19279 3.66243 0.001577 0.003625 0.005475
9.93429 7.50362 6.34935 -0.015156 -0.020394 -0.005171
12.05586 7.79822 7.54999 0.026108 -0.017211 0.024661
9.03705 9.55133 8.06751 0.016922 -0.019073 0.002045
10.45447 9.85245 8.89690 0.034985 0.026061 0.035544
14.47143 11.42477 4.51497 0.067944 0.021423 -0.057989
13.96934 11.57317 6.10914 -0.015226 -0.066151 -0.122648
19.62010 12.78206 8.70461 0.000725 0.009352 0.008812
20.75470 12.37900 7.41013 -0.015324 -0.008580 0.012131
18.85163 12.46078 4.92001 -0.002705 -0.024330 0.014045
16.82436 11.38820 8.71944 0.021914 0.002973 -0.018099
16.17401 10.82914 7.16162 0.016418 -0.004162 -0.004765
16.39043 12.56972 7.45947 0.006541 0.002463 -0.002686
18.20199 16.49695 7.15665 -0.000473 -0.016346 -0.003744
18.30286 15.59283 8.68570 -0.004672 0.004120 -0.007362
17.26276 15.00378 7.37676 0.006427 -0.007032 -0.013725
19.79468 14.99907 4.69869 0.000417 -0.017146 0.004501
21.08929 16.01082 7.85178 -0.006973 -0.039641 -0.031502
19.80766 8.31194 5.39609 0.006520 0.007284 -0.015996
20.63285 7.99485 7.66877 0.003966 0.000153 0.007249
16.24796 5.75944 6.27316 -0.010471 -0.002519 0.007330
17.26164 7.24838 4.58319 0.006957 -0.001931 0.026757
16.22077 8.24775 8.80180 -0.007705 -0.006712 -0.009984
16.86098 5.88235 8.87245 0.008204 -0.002541 -0.000082
18.59645 8.64335 10.21974 0.013057 0.077892 0.024247
19.21788 7.09521 10.21025 0.017277 -0.012831 0.003517
19.27461 5.34517 4.53461 -0.067619 -0.023999 0.065713
18.81967 4.35940 5.81336 0.005750 -0.016532 0.018342
-----------------------------------------------------------------------------------
total drift: 0.026698 -0.027708 -0.022190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5140473315 eV
energy without entropy= -383.5636968106 energy(sigma->0) = -383.53059716
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.503 0.017 2.192
4 0.671 1.491 0.013 2.176
5 0.672 1.503 0.017 2.192
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.957 0.317 1.947
9 0.677 0.960 0.265 1.902
10 0.678 0.983 0.238 1.899
11 0.680 0.982 0.235 1.897
12 0.665 0.958 0.333 1.956
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.274 1.912
15 0.678 0.980 0.235 1.894
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.949 0.010 4.202
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.963 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.962 2.240 0.014 3.216
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.76 3.03 91.88
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 717.391
User time (sec): 638.895
System time (sec): 78.496
Elapsed time (sec): 717.007
Maximum memory used (kb): 1303948.
Average memory used (kb): N/A
Minor page faults: 315772
Major page faults: 0
Voluntary context switches: 11205