iterations/neb0_image01_iter59_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 10:23:22
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 1.10 8 1.86 7 1.89
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 1.10 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 0.257 0.492 0.263- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.156 0.537 0.224- 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 1.74
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 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 1.50 22 1.65 28 1.74
15 0.584 0.320 0.385- 66 1.49 65 1.49 30 1.72 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 0.523 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 0.653 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.767 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.74 11 1.76
26 0.333 0.461 0.550- 49 1.02 48 1.02 11 1.73
27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.72
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.668- 69 1.02 70 1.02 16 1.72
30 0.618 0.257 0.348- 72 1.01 71 1.02 15 1.72
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
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 1.01
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 1.10
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 0.478- 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 1.50
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 0.387- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202776210 0.529202870 0.304877550
0.254214830 0.398335890 0.257096900
0.124077220 0.458115090 0.207056220
0.657754650 0.637543540 0.507164370
0.561015280 0.578755560 0.509000530
0.607605310 0.774260860 0.506045600
0.256559120 0.491532470 0.263232850
0.155917520 0.537468470 0.224480110
0.348115320 0.541183820 0.339835350
0.437360930 0.476746280 0.341130890
0.362455700 0.424364680 0.464059110
0.618319070 0.573099360 0.460113950
0.655383970 0.724006650 0.461666180
0.648706430 0.420661270 0.456484780
0.583524630 0.319535500 0.385010490
0.578420080 0.363956340 0.580180470
0.268738430 0.523398700 0.164511880
0.296891800 0.511719860 0.333233370
0.180022230 0.563170520 0.129636590
0.120786340 0.598455190 0.253392690
0.615959710 0.580889290 0.350468090
0.638616940 0.498705180 0.484682050
0.652603370 0.712242190 0.351271180
0.702633250 0.766571000 0.477318530
0.382996920 0.478961090 0.382059880
0.332907250 0.461475080 0.549634250
0.459860070 0.555974240 0.347286310
0.603231460 0.368538220 0.473811240
0.613367220 0.383445880 0.667589750
0.618092780 0.256591110 0.347573800
0.191017680 0.501158550 0.363743900
0.210695620 0.580142450 0.328578230
0.243563820 0.545131680 0.134741100
0.248934230 0.375266820 0.322877300
0.285890890 0.379073580 0.230381690
0.227411860 0.381485050 0.212244020
0.097685910 0.464799880 0.156932190
0.108334170 0.440800740 0.269192330
0.146097670 0.417857740 0.183492060
0.161492020 0.586947990 0.087262690
0.092343510 0.585500500 0.278098190
0.364767480 0.561828690 0.250415750
0.346429780 0.600010680 0.400879690
0.461019470 0.423596950 0.392912160
0.439159020 0.459651800 0.244437890
0.331110480 0.375100440 0.423209840
0.401965550 0.389795780 0.503360730
0.301202090 0.477578550 0.537765510
0.348464540 0.492679360 0.593164090
0.482317850 0.571254880 0.301235150
0.465691860 0.578701170 0.407099600
0.653990840 0.639085400 0.580302970
0.691834410 0.619107180 0.493884480
0.628354490 0.623028560 0.327968480
0.560681420 0.569429910 0.581321550
0.539053080 0.541454640 0.477554670
0.546295060 0.628455430 0.497340450
0.606725080 0.824845490 0.477240930
0.610093750 0.779652890 0.578953340
0.575387800 0.750263710 0.491932540
0.659829530 0.749986820 0.313220700
0.702976070 0.800615770 0.523474160
0.660239960 0.415549060 0.359735720
0.687850500 0.399673590 0.511314500
0.541560200 0.287970610 0.418219410
0.575376630 0.362314560 0.305590220
0.540695920 0.412327170 0.586801750
0.562019670 0.294092450 0.591397400
0.619859720 0.432221020 0.681194800
0.640626020 0.354713150 0.680694820
0.642414460 0.267252950 0.302350670
0.627303720 0.217993270 0.387385650
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)
0.20277621 0.52920287 0.30487755
0.25421483 0.39833589 0.25709690
0.12407722 0.45811509 0.20705622
0.65775465 0.63754354 0.50716437
0.56101528 0.57875556 0.50900053
0.60760531 0.77426086 0.50604560
0.25655912 0.49153247 0.26323285
0.15591752 0.53746847 0.22448011
0.34811532 0.54118382 0.33983535
0.43736093 0.47674628 0.34113089
0.36245570 0.42436468 0.46405911
0.61831907 0.57309936 0.46011395
0.65538397 0.72400665 0.46166618
0.64870643 0.42066127 0.45648478
0.58352463 0.31953550 0.38501049
0.57842008 0.36395634 0.58018047
0.26873843 0.52339870 0.16451188
0.29689180 0.51171986 0.33323337
0.18002223 0.56317052 0.12963659
0.12078634 0.59845519 0.25339269
0.61595971 0.58088929 0.35046809
0.63861694 0.49870518 0.48468205
0.65260337 0.71224219 0.35127118
0.70263325 0.76657100 0.47731853
0.38299692 0.47896109 0.38205988
0.33290725 0.46147508 0.54963425
0.45986007 0.55597424 0.34728631
0.60323146 0.36853822 0.47381124
0.61336722 0.38344588 0.66758975
0.61809278 0.25659111 0.34757380
0.19101768 0.50115855 0.36374390
0.21069562 0.58014245 0.32857823
0.24356382 0.54513168 0.13474110
0.24893423 0.37526682 0.32287730
0.28589089 0.37907358 0.23038169
0.22741186 0.38148505 0.21224402
0.09768591 0.46479988 0.15693219
0.10833417 0.44080074 0.26919233
0.14609767 0.41785774 0.18349206
0.16149202 0.58694799 0.08726269
0.09234351 0.58550050 0.27809819
0.36476748 0.56182869 0.25041575
0.34642978 0.60001068 0.40087969
0.46101947 0.42359695 0.39291216
0.43915902 0.45965180 0.24443789
0.33111048 0.37510044 0.42320984
0.40196555 0.38979578 0.50336073
0.30120209 0.47757855 0.53776551
0.34846454 0.49267936 0.59316409
0.48231785 0.57125488 0.30123515
0.46569186 0.57870117 0.40709960
0.65399084 0.63908540 0.58030297
0.69183441 0.61910718 0.49388448
0.62835449 0.62302856 0.32796848
0.56068142 0.56942991 0.58132155
0.53905308 0.54145464 0.47755467
0.54629506 0.62845543 0.49734045
0.60672508 0.82484549 0.47724093
0.61009375 0.77965289 0.57895334
0.57538780 0.75026371 0.49193254
0.65982953 0.74998682 0.31322070
0.70297607 0.80061577 0.52347416
0.66023996 0.41554906 0.35973572
0.68785050 0.39967359 0.51131450
0.54156020 0.28797061 0.41821941
0.57537663 0.36231456 0.30559022
0.54069592 0.41232717 0.58680175
0.56201967 0.29409245 0.59139740
0.61985972 0.43222102 0.68119480
0.64062602 0.35471315 0.68069482
0.64241446 0.26725295 0.30235067
0.62730372 0.21799327 0.38738565
position of ions in cartesian coordinates (Angst):
6.08328630 10.58405740 4.57316325
7.62644490 7.96671780 3.85645350
3.72231660 9.16230180 3.10584330
19.73263950 12.75087080 7.60746555
16.83045840 11.57511120 7.63500795
18.22815930 15.48521720 7.59068400
7.69677360 9.83064940 3.94849275
4.67752560 10.74936940 3.36720165
10.44345960 10.82367640 5.09753025
13.12082790 9.53492560 5.11696335
10.87367100 8.48729360 6.96088665
18.54957210 11.46198720 6.90170925
19.66151910 14.48013300 6.92499270
19.46119290 8.41322540 6.84727170
17.50573890 6.39071000 5.77515735
17.35260240 7.27912680 8.70270705
8.06215290 10.46797400 2.46767820
8.90675400 10.23439720 4.99850055
5.40066690 11.26341040 1.94454885
3.62359020 11.96910380 3.80089035
18.47879130 11.61778580 5.25702135
19.15850820 9.97410360 7.27023075
19.57810110 14.24484380 5.26906770
21.07899750 15.33142000 7.15977795
11.48990760 9.57922180 5.73089820
9.98721750 9.22950160 8.24451375
13.79580210 11.11948480 5.20929465
18.09694380 7.37076440 7.10716860
18.40101660 7.66891760 10.01384625
18.54278340 5.13182220 5.21360700
5.73053040 10.02317100 5.45615850
6.32086860 11.60284900 4.92867345
7.30691460 10.90263360 2.02111650
7.46802690 7.50533640 4.84315950
8.57672670 7.58147160 3.45572535
6.82235580 7.62970100 3.18366030
2.93057730 9.29599760 2.35398285
3.25002510 8.81601480 4.03788495
4.38293010 8.35715480 2.75238090
4.84476060 11.73895980 1.30894035
2.77030530 11.71001000 4.17147285
10.94302440 11.23657380 3.75623625
10.39289340 12.00021360 6.01319535
13.83058410 8.47193900 5.89368240
13.17477060 9.19303600 3.66656835
9.93331440 7.50200880 6.34814760
12.05896650 7.79591560 7.55041095
9.03606270 9.55157100 8.06648265
10.45393620 9.85358720 8.89746135
14.46953550 11.42509760 4.51852725
13.97075580 11.57402340 6.10649400
19.61972520 12.78170800 8.70454455
20.75503230 12.38214360 7.40826720
18.85063470 12.46057120 4.91952720
16.82044260 11.38859820 8.71982325
16.17159240 10.82909280 7.16332005
16.38885180 12.56910860 7.46010675
18.20175240 16.49690980 7.15861395
18.30281250 15.59305780 8.68430010
17.26163400 15.00527420 7.37898810
19.79488590 14.99973640 4.69831050
21.08928210 16.01231540 7.85211240
19.80719880 8.31098120 5.39603580
20.63551500 7.99347180 7.66971750
16.24680600 5.75941220 6.27329115
17.26129890 7.24629120 4.58385330
16.22087760 8.24654340 8.80202625
16.86059010 5.88184900 8.87096100
18.59579160 8.64442040 10.21792200
19.21878060 7.09426300 10.21042230
19.27243380 5.34505900 4.53526005
18.81911160 4.35986540 5.81078475
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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) : 0.1447569E+04 (-0.4419209E+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 = 13785.77118600
-Hartree energ DENC = -19304.27650190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71241383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01946157
eigenvalues EBANDS = -1103.50726315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.56924853 eV
energy without entropy = 1447.54978696 energy(sigma->0) = 1447.56276134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223545E+04 (-0.1146493E+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 = 13785.77118600
-Hartree energ DENC = -19304.27650190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71241383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03402299
eigenvalues EBANDS = -2327.06703481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.02403830 eV
energy without entropy = 223.99001531 energy(sigma->0) = 224.01269731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872183E+03 (-0.5837564E+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 = 13785.77118600
-Hartree energ DENC = -19304.27650190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71241383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03066246
eigenvalues EBANDS = -2914.28194246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.19422988 eV
energy without entropy = -363.22489234 energy(sigma->0) = -363.20445070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7033087E+02 (-0.7005905E+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 = 13785.77118600
-Hartree energ DENC = -19304.27650190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71241383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03895888
eigenvalues EBANDS = -2984.62110922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52510023 eV
energy without entropy = -433.56405910 energy(sigma->0) = -433.53808652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572726E+01 (-0.1570232E+01)
number of electron 184.0000039 magnetization
augmentation part 8.2889345 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42594E+01
rms(prec ) = 0.44221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -19304.27650190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71241383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03912288
eigenvalues EBANDS = -2986.19399963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09782664 eV
energy without entropy = -435.13694951 energy(sigma->0) = -435.11086759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600510E+02 (-0.1483259E+02)
number of electron 184.0000029 magnetization
augmentation part 6.3936700 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -19733.14795483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04121772
PAW double counting = 10121.74222360 -9976.25191512
entropy T*S EENTRO = 0.04718328
eigenvalues EBANDS = -2531.53636819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09272195 eV
energy without entropy = -389.13990523 energy(sigma->0) = -389.10844971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471211E+01 (-0.1324251E+01)
number of electron 184.0000027 magnetization
augmentation part 6.1009660 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -19875.61258524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25823571
PAW double counting = 15014.94822698 -14870.17692067
entropy T*S EENTRO = 0.03042973
eigenvalues EBANDS = -2393.08178879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62151069 eV
energy without entropy = -385.65194042 energy(sigma->0) = -385.63165393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1467056E+01 (-0.2280301E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1975098 magnetization
Broyden mixing:
rms(total) = 0.43317E+00 rms(broyden)= 0.43310E+00
rms(prec ) = 0.45260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.2714 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -19948.69623005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24837888
PAW double counting = 17228.44872888 -17083.88826186
entropy T*S EENTRO = 0.03370520
eigenvalues EBANDS = -2322.31366768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15445503 eV
energy without entropy = -384.18816024 energy(sigma->0) = -384.16569010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5492080E+00 (-0.1566760E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1696516 magnetization
Broyden mixing:
rms(total) = 0.12390E+00 rms(broyden)= 0.12377E+00
rms(prec ) = 0.14232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.2972 1.0899 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20031.21057432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44480857
PAW double counting = 18912.09034717 -18767.83837836
entropy T*S EENTRO = 0.01631399
eigenvalues EBANDS = -2243.12065571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60524707 eV
energy without entropy = -383.62156106 energy(sigma->0) = -383.61068507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7757316E-01 (-0.1505176E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1597248 magnetization
Broyden mixing:
rms(total) = 0.98687E-01 rms(broyden)= 0.98643E-01
rms(prec ) = 0.11584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
2.2532 1.2221 0.9409 1.0242 1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20048.72988373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91443771
PAW double counting = 18982.44139806 -18838.16043989
entropy T*S EENTRO = 0.03817905
eigenvalues EBANDS = -2226.04425670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52767391 eV
energy without entropy = -383.56585296 energy(sigma->0) = -383.54040026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2033260E-01 (-0.3395618E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1601612 magnetization
Broyden mixing:
rms(total) = 0.74046E-01 rms(broyden)= 0.73910E-01
rms(prec ) = 0.88451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.2646 1.3396 0.9591 0.9591 0.8500 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20062.90235083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14398587
PAW double counting = 18972.00869596 -18827.66938094
entropy T*S EENTRO = 0.03474041
eigenvalues EBANDS = -2212.13592338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50734131 eV
energy without entropy = -383.54208172 energy(sigma->0) = -383.51892145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2511199E-01 (-0.4724396E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1567053 magnetization
Broyden mixing:
rms(total) = 0.66580E-01 rms(broyden)= 0.66510E-01
rms(prec ) = 0.81075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
2.2673 1.3088 0.9825 0.9825 0.8874 0.6638 0.6638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20072.23485003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35331250
PAW double counting = 18987.30040085 -18842.94509223
entropy T*S EENTRO = 0.04463500
eigenvalues EBANDS = -2203.01352701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48222932 eV
energy without entropy = -383.52686432 energy(sigma->0) = -383.49710765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5368394E-02 (-0.7495371E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1548715 magnetization
Broyden mixing:
rms(total) = 0.55008E-01 rms(broyden)= 0.54821E-01
rms(prec ) = 0.68092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
2.2261 2.2261 1.0849 1.0849 0.7807 0.7807 0.7360 0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20076.28112181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41912204
PAW double counting = 18984.78522639 -18840.41994647
entropy T*S EENTRO = 0.04468537
eigenvalues EBANDS = -2199.03771803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47686092 eV
energy without entropy = -383.52154629 energy(sigma->0) = -383.49175605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1613167E-01 (-0.1590066E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1535174 magnetization
Broyden mixing:
rms(total) = 0.36706E-01 rms(broyden)= 0.36659E-01
rms(prec ) = 0.47212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
2.5918 2.5918 1.1108 1.1108 1.0464 0.7441 0.7441 0.5510 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20095.26826949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71361349
PAW double counting = 18954.14709885 -18809.72542345
entropy T*S EENTRO = 0.04756104
eigenvalues EBANDS = -2180.38820128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46072925 eV
energy without entropy = -383.50829029 energy(sigma->0) = -383.47658293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1820363E-02 (-0.2623097E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1515485 magnetization
Broyden mixing:
rms(total) = 0.43059E-01 rms(broyden)= 0.42941E-01
rms(prec ) = 0.50746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.6793 2.6793 1.1033 1.1033 0.9955 0.7825 0.7825 0.6126 0.6126 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20110.66406072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95764856
PAW double counting = 18946.48582272 -18802.04150523
entropy T*S EENTRO = 0.05111885
eigenvalues EBANDS = -2165.26082467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45890889 eV
energy without entropy = -383.51002774 energy(sigma->0) = -383.47594851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3605722E-03 (-0.8506392E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1501822 magnetization
Broyden mixing:
rms(total) = 0.19002E-01 rms(broyden)= 0.18809E-01
rms(prec ) = 0.25592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
3.0473 2.5554 1.1958 1.1958 0.9876 0.9876 0.7833 0.7833 0.5307 0.5307
0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20114.94392056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00267436
PAW double counting = 18937.31088699 -18792.86188836
entropy T*S EENTRO = 0.05049637
eigenvalues EBANDS = -2161.03040985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45926946 eV
energy without entropy = -383.50976583 energy(sigma->0) = -383.47610158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7549956E-02 (-0.5354885E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1493808 magnetization
Broyden mixing:
rms(total) = 0.21155E-01 rms(broyden)= 0.21116E-01
rms(prec ) = 0.25391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
3.1601 2.5453 1.0867 1.0867 0.9454 0.9689 0.9689 0.8013 0.8013 0.5177
0.5177 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20122.13515522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06604961
PAW double counting = 18925.04945414 -18780.59302062
entropy T*S EENTRO = 0.04909952
eigenvalues EBANDS = -2153.91613844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46681942 eV
energy without entropy = -383.51591894 energy(sigma->0) = -383.48318592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1816265E-02 (-0.3349114E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1498299 magnetization
Broyden mixing:
rms(total) = 0.11383E-01 rms(broyden)= 0.11351E-01
rms(prec ) = 0.16325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
3.7870 2.5212 1.4888 1.4888 1.0594 1.0594 0.7930 0.7930 0.7947 0.7947
0.4956 0.4956 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20123.88400569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07709577
PAW double counting = 18921.64067789 -18777.18091368
entropy T*S EENTRO = 0.05007128
eigenvalues EBANDS = -2152.18445285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46863568 eV
energy without entropy = -383.51870696 energy(sigma->0) = -383.48532611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1361011E-01 (-0.4296043E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1492191 magnetization
Broyden mixing:
rms(total) = 0.92591E-02 rms(broyden)= 0.92478E-02
rms(prec ) = 0.11534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
4.3867 2.5059 2.0980 1.1117 1.0296 1.0296 0.7853 0.7853 0.8940 0.8940
0.6629 0.4991 0.4991 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20133.39647052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14082552
PAW double counting = 18910.31565188 -18765.85083102
entropy T*S EENTRO = 0.04921547
eigenvalues EBANDS = -2142.75352870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48224579 eV
energy without entropy = -383.53146126 energy(sigma->0) = -383.49865095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5449342E-02 (-0.1206649E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1492854 magnetization
Broyden mixing:
rms(total) = 0.10508E-01 rms(broyden)= 0.10499E-01
rms(prec ) = 0.12316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
4.4910 2.4977 1.5638 1.5638 1.1738 1.1738 0.8810 0.8810 0.7573 0.7573
0.8178 0.8178 0.4849 0.4849 0.3645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20136.38651040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15585537
PAW double counting = 18908.06271928 -18763.59746406
entropy T*S EENTRO = 0.04897765
eigenvalues EBANDS = -2139.78416456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48769514 eV
energy without entropy = -383.53667278 energy(sigma->0) = -383.50402102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6317135E-02 (-0.1273134E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1491127 magnetization
Broyden mixing:
rms(total) = 0.61009E-02 rms(broyden)= 0.60619E-02
rms(prec ) = 0.73229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
5.6944 2.6806 2.5208 1.4871 1.4871 1.0939 1.0090 1.0090 0.8049 0.8049
0.7511 0.7511 0.7404 0.4813 0.4813 0.3645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20137.72610092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15316533
PAW double counting = 18911.65959013 -18767.19378871
entropy T*S EENTRO = 0.04988431
eigenvalues EBANDS = -2138.44965400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49401227 eV
energy without entropy = -383.54389658 energy(sigma->0) = -383.51064037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6911994E-02 (-0.5248695E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1488711 magnetization
Broyden mixing:
rms(total) = 0.53478E-02 rms(broyden)= 0.53242E-02
rms(prec ) = 0.62148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
6.3631 2.8436 2.3721 1.8209 1.2055 1.2055 0.9945 0.9945 0.7910 0.7910
0.8975 0.8975 0.7316 0.7316 0.4835 0.4835 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20140.28296155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15757211
PAW double counting = 18914.02040700 -18769.55484339
entropy T*S EENTRO = 0.04979787
eigenvalues EBANDS = -2135.90378789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50092426 eV
energy without entropy = -383.55072213 energy(sigma->0) = -383.51752355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2930332E-02 (-0.1919185E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1489990 magnetization
Broyden mixing:
rms(total) = 0.31413E-02 rms(broyden)= 0.31365E-02
rms(prec ) = 0.36313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
6.7011 3.0754 2.3761 1.9975 1.2065 1.2065 1.1226 1.1226 1.0074 0.8057
0.8057 0.7585 0.7585 0.7135 0.7135 0.4828 0.4828 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20140.95261795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15353548
PAW double counting = 18913.48632275 -18769.01968212
entropy T*S EENTRO = 0.04971082
eigenvalues EBANDS = -2135.23401517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50385460 eV
energy without entropy = -383.55356542 energy(sigma->0) = -383.52042487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2214262E-02 (-0.8071507E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1489533 magnetization
Broyden mixing:
rms(total) = 0.24702E-02 rms(broyden)= 0.24669E-02
rms(prec ) = 0.28012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
7.3193 3.2857 2.1123 2.0110 2.0110 1.3128 1.1911 1.1911 0.9767 0.9767
0.7984 0.7984 0.7830 0.7830 0.7216 0.7216 0.4829 0.4829 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.26306121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15078122
PAW double counting = 18914.36963836 -18769.90331894
entropy T*S EENTRO = 0.04974670
eigenvalues EBANDS = -2134.92274658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50606886 eV
energy without entropy = -383.55581556 energy(sigma->0) = -383.52265109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2351614E-02 (-0.2086891E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1489442 magnetization
Broyden mixing:
rms(total) = 0.21999E-02 rms(broyden)= 0.21892E-02
rms(prec ) = 0.25281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
7.7365 4.1443 2.4038 2.4038 1.4069 1.4069 1.2195 1.2195 1.0370 1.0370
0.8043 0.8043 0.8995 0.7397 0.7397 0.7732 0.7732 0.4829 0.4829 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.55676281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14657441
PAW double counting = 18914.06132359 -18769.59473081
entropy T*S EENTRO = 0.04952089
eigenvalues EBANDS = -2134.62723734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50842047 eV
energy without entropy = -383.55794137 energy(sigma->0) = -383.52492744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8935579E-03 (-0.5223602E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1489376 magnetization
Broyden mixing:
rms(total) = 0.87266E-03 rms(broyden)= 0.86913E-03
rms(prec ) = 0.97341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
7.7582 4.0087 2.3012 2.3012 1.7243 1.2275 1.2275 1.2862 1.0698 1.0698
0.7983 0.7983 0.8757 0.8020 0.8020 0.7212 0.7212 0.4829 0.4829 0.3646
0.6364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.65032018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14523635
PAW double counting = 18915.54782854 -18771.08137767
entropy T*S EENTRO = 0.04961883
eigenvalues EBANDS = -2134.53319149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50931403 eV
energy without entropy = -383.55893286 energy(sigma->0) = -383.52585364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1021193E-03 (-0.4488459E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1489281 magnetization
Broyden mixing:
rms(total) = 0.79196E-03 rms(broyden)= 0.78960E-03
rms(prec ) = 0.89621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
8.1059 4.4283 2.5624 2.5624 1.8845 1.3380 1.3380 1.1690 1.0347 1.0347
1.0100 1.0100 0.8003 0.8003 0.8884 0.7378 0.7378 0.7787 0.7787 0.4829
0.4829 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.66641005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14527665
PAW double counting = 18915.36264188 -18770.89611568
entropy T*S EENTRO = 0.04959668
eigenvalues EBANDS = -2134.51729722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50941615 eV
energy without entropy = -383.55901283 energy(sigma->0) = -383.52594838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4455073E-03 (-0.1796060E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1488803 magnetization
Broyden mixing:
rms(total) = 0.86018E-03 rms(broyden)= 0.85843E-03
rms(prec ) = 0.98110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
8.2508 4.7719 2.5030 2.5030 1.6738 1.6738 1.5096 1.5096 1.0981 1.0981
0.8030 0.8030 1.0075 1.0075 0.7415 0.7415 0.8241 0.8241 0.7654 0.7654
0.4829 0.4829 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.68203625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14425429
PAW double counting = 18915.46327616 -18770.99660947
entropy T*S EENTRO = 0.04957031
eigenvalues EBANDS = -2134.50120829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50986166 eV
energy without entropy = -383.55943197 energy(sigma->0) = -383.52638510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1632711E-03 (-0.6223178E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1488553 magnetization
Broyden mixing:
rms(total) = 0.61455E-03 rms(broyden)= 0.61370E-03
rms(prec ) = 0.68669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
8.4384 5.3722 2.7538 2.7538 2.1892 1.5609 1.5609 1.0618 1.0618 1.1493
1.1493 0.9884 0.9884 0.7982 0.7982 0.9165 0.9165 0.7322 0.7322 0.7755
0.7755 0.4829 0.4829 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.69379904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14416867
PAW double counting = 18915.69411024 -18771.22750355
entropy T*S EENTRO = 0.04961667
eigenvalues EBANDS = -2134.48950950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51002493 eV
energy without entropy = -383.55964160 energy(sigma->0) = -383.52656382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1197107E-03 (-0.5246698E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1488588 magnetization
Broyden mixing:
rms(total) = 0.29388E-03 rms(broyden)= 0.28993E-03
rms(prec ) = 0.32757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
8.4800 5.6337 2.7447 2.7447 1.7454 1.7454 1.7843 1.4545 1.4545 1.1132
1.1132 1.0163 1.0163 0.8011 0.8011 0.8290 0.8290 0.7385 0.7385 0.7836
0.7683 0.7683 0.4829 0.4829 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.70111762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14390465
PAW double counting = 18915.54116889 -18771.07460870
entropy T*S EENTRO = 0.04961593
eigenvalues EBANDS = -2134.48199937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51014464 eV
energy without entropy = -383.55976057 energy(sigma->0) = -383.52668328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3772050E-04 (-0.1901443E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1488702 magnetization
Broyden mixing:
rms(total) = 0.48694E-03 rms(broyden)= 0.48627E-03
rms(prec ) = 0.54030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
8.5753 5.7575 2.9953 2.6469 2.3077 2.3077 1.4862 1.4862 1.3972 1.0298
1.0298 1.0965 1.0965 0.7993 0.7993 0.8632 0.8632 0.7325 0.7325 0.8652
0.8652 0.7856 0.7856 0.4829 0.4829 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.71332810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14396975
PAW double counting = 18915.44373655 -18770.97718723
entropy T*S EENTRO = 0.04961391
eigenvalues EBANDS = -2134.46987882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51018236 eV
energy without entropy = -383.55979627 energy(sigma->0) = -383.52672033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4299220E-04 (-0.1464841E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1488759 magnetization
Broyden mixing:
rms(total) = 0.20845E-03 rms(broyden)= 0.20798E-03
rms(prec ) = 0.23057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
8.7371 6.1442 3.6292 2.3649 2.3649 2.1785 1.5120 1.5120 1.2781 1.2781
1.0828 1.0828 1.0651 1.0651 0.8003 0.8003 0.8490 0.8490 0.7359 0.7359
0.8336 0.8336 0.7901 0.7901 0.4829 0.4829 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.72242093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14397532
PAW double counting = 18915.27147775 -18770.80495364
entropy T*S EENTRO = 0.04960993
eigenvalues EBANDS = -2134.46080537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51022535 eV
energy without entropy = -383.55983528 energy(sigma->0) = -383.52676199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1168447E-04 (-0.7144431E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1488775 magnetization
Broyden mixing:
rms(total) = 0.13817E-03 rms(broyden)= 0.13790E-03
rms(prec ) = 0.15543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
8.7428 6.1836 3.7613 2.5190 2.2248 2.2248 1.5401 1.5401 1.0978 1.0978
1.1823 1.1823 1.0952 1.0952 0.8008 0.8008 0.3646 0.4829 0.4829 0.7353
0.7353 0.8674 0.8674 0.8629 0.7987 0.7987 0.7804 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.72413597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14397927
PAW double counting = 18915.27207199 -18770.80554378
entropy T*S EENTRO = 0.04961456
eigenvalues EBANDS = -2134.45911471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51023704 eV
energy without entropy = -383.55985160 energy(sigma->0) = -383.52677522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6192393E-05 (-0.3437987E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1488775 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13785.77118600
-Hartree energ DENC = -20141.72712266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14403732
PAW double counting = 18915.24951785 -18770.78298172
entropy T*S EENTRO = 0.04961143
eigenvalues EBANDS = -2134.45619704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51024323 eV
energy without entropy = -383.55985466 energy(sigma->0) = -383.52678037
--------------------------------------------------------------------------------------------------------
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 -57.5863 2 -57.4220 3 -57.9715 4 -57.6569 5 -57.5863
6 -58.0317 7 -93.0772 8 -93.5224 9 -93.0637 10 -92.7967
11 -92.7915 12 -93.1967 13 -93.5767 14 -93.1421 15 -92.8374
16 -92.8108 17 -79.3830 18 -79.7422 19 -80.4325 20 -80.2412
21 -79.5156 22 -79.8137 23 -80.4988 24 -80.2748 25 -72.0013
26 -72.2370 27 -72.2737 28 -71.9450 29 -72.1680 30 -72.3618
31 -41.7030 32 -41.6125 33 -43.4437 34 -41.2143 35 -41.1732
36 -41.2712 37 -41.7819 38 -41.8134 39 -41.7456 40 -44.7704
41 -44.7277 42 -39.7635 43 -39.7373 44 -39.7095 45 -39.7736
46 -39.7187 47 -39.7885 48 -42.9048 49 -42.9550 50 -42.9965
51 -42.9512 52 -41.7690 53 -41.6811 54 -43.5505 55 -41.3770
56 -41.3146 57 -41.4523 58 -41.8239 59 -41.8658 60 -41.8059
61 -44.8117 62 -44.6931 63 -39.9111 64 -39.8349 65 -39.8388
66 -39.8587 67 -39.7588 68 -39.8296 69 -42.9337 70 -42.9094
71 -43.0489 72 -43.1161
E-fermi : -5.2058 XC(G=0): -1.0400 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0529 2.00000
2 -25.0088 2.00000
3 -24.4812 2.00000
4 -24.4676 2.00000
5 -24.1619 2.00000
6 -24.0852 2.00000
7 -23.6491 2.00000
8 -23.5578 2.00000
9 -20.5401 2.00000
10 -20.5305 2.00000
11 -20.3489 2.00000
12 -20.3346 2.00000
13 -19.5736 2.00000
14 -19.5509 2.00000
15 -17.2988 2.00000
16 -17.2391 2.00000
17 -16.8019 2.00000
18 -16.7080 2.00000
19 -16.4010 2.00000
20 -16.2782 2.00000
21 -13.7088 2.00000
22 -13.6031 2.00000
23 -13.3657 2.00000
24 -13.2572 2.00000
25 -12.8207 2.00000
26 -12.7678 2.00000
27 -12.5378 2.00000
28 -12.5122 2.00000
29 -12.2805 2.00000
30 -12.1638 2.00000
31 -11.7186 2.00000
32 -11.6422 2.00000
33 -11.4827 2.00000
34 -11.3651 2.00000
35 -11.3192 2.00000
36 -11.3138 2.00000
37 -10.5606 2.00000
38 -10.5328 2.00000
39 -10.2548 2.00000
40 -10.1852 2.00000
41 -10.0047 2.00000
42 -9.9356 2.00000
43 -9.8446 2.00000
44 -9.7954 2.00000
45 -9.6633 2.00000
46 -9.6342 2.00000
47 -9.5666 2.00000
48 -9.5141 2.00000
49 -9.4707 2.00000
50 -9.3818 2.00000
51 -9.2681 2.00000
52 -9.1694 2.00000
53 -9.1584 2.00000
54 -9.0958 2.00000
55 -9.0794 2.00000
56 -8.9592 2.00000
57 -8.7939 2.00000
58 -8.7293 2.00000
59 -8.6516 2.00000
60 -8.6280 2.00000
61 -8.4878 2.00000
62 -8.4639 2.00000
63 -8.2438 2.00000
64 -8.2063 2.00000
65 -8.0828 2.00000
66 -8.0774 2.00000
67 -7.9301 2.00000
68 -7.9251 2.00000
69 -7.8402 2.00000
70 -7.8051 2.00000
71 -7.5471 2.00000
72 -7.4704 2.00000
73 -7.4475 2.00000
74 -7.3547 2.00000
75 -7.2076 2.00000
76 -7.1029 2.00000
77 -7.0684 2.00000
78 -7.0391 2.00000
79 -6.8833 2.00000
80 -6.8577 2.00000
81 -6.7755 2.00000
82 -6.7416 2.00000
83 -6.7049 2.00000
84 -6.5843 2.00000
85 -6.1042 2.00000
86 -6.0504 2.00000
87 -5.9733 2.00000
88 -5.9122 2.00001
89 -5.4118 2.05588
90 -5.4094 2.05371
91 -5.3645 1.97670
92 -5.3441 1.91370
93 -0.8371 -0.00000
94 -0.7637 -0.00000
95 -0.3766 -0.00000
96 -0.3507 -0.00000
97 -0.2092 -0.00000
98 -0.1156 -0.00000
99 -0.0644 -0.00000
100 -0.0395 -0.00000
101 0.1428 0.00000
102 0.2380 0.00000
103 0.2842 0.00000
104 0.3310 0.00000
105 0.3723 0.00000
106 0.4038 0.00000
107 0.5103 0.00000
108 0.5217 0.00000
109 0.5409 0.00000
110 0.5974 0.00000
111 0.6320 0.00000
112 0.6550 0.00000
113 0.6708 0.00000
114 0.6938 0.00000
115 0.7459 0.00000
116 0.7555 0.00000
117 0.8001 0.00000
118 0.8130 0.00000
119 0.8270 0.00000
120 0.8389 0.00000
121 0.9014 0.00000
122 0.9146 0.00000
123 0.9230 0.00000
124 1.0299 0.00000
125 1.0449 0.00000
126 1.0792 0.00000
127 1.0935 0.00000
128 1.1130 0.00000
129 1.1399 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.105 0.202 -0.043 0.016 0.031 -0.007
-3.073 1.330 -0.079 -0.160 0.039 -0.009 -0.018 0.004
0.105 -0.079 1.590 0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 0.000 1.587 0.002 -0.003 0.131 -0.002
-0.043 0.039 -0.005 0.002 1.600 0.005 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -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 5052.59781 3574.26587 5158.89477 601.32787 -446.89674 1355.56240
Hartree 7054.64328 5698.89448 7388.19824 501.40354 -374.77632 1315.44843
E(xc) -723.82907 -724.01873 -723.84676 0.28042 -0.29623 -0.12381
Local -14100.13462-11260.84405-14514.12260 -1095.15508 799.64742 -2673.48684
n-local -65.54828 -63.02630 -64.76616 0.05503 -0.27884 -1.33790
augment 11.03426 10.17620 10.08355 -0.31364 1.47728 -0.02350
Kinetic 2747.07744 2740.66815 2721.63443 -7.55775 20.71041 4.03640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3964491 -11.1216301 -11.1617735 0.0403963 -0.4130261 0.0751818
in kB -2.0287925 -1.9798693 -1.9870156 0.0071913 -0.0735268 0.0133838
external PRESSURE = -1.9985591 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
-----------------------------------------------------------------------------------------------
0.914E+02 -.317E+02 -.106E+03 -.902E+02 0.303E+02 0.103E+03 -.113E+01 0.141E+01 0.333E+01 -.107E-03 -.229E-04 0.110E-03
0.528E+02 0.182E+03 0.256E+02 -.525E+02 -.179E+03 -.253E+02 -.305E+00 -.305E+01 -.307E+00 0.102E-04 -.147E-03 -.416E-04
0.150E+03 0.112E+03 0.245E+02 -.148E+03 -.109E+03 -.242E+02 -.172E+01 -.253E+01 -.264E+00 -.137E-03 0.787E-05 0.168E-05
-.122E+03 -.286E+02 -.105E+03 0.119E+03 0.288E+02 0.102E+03 0.273E+01 -.190E+00 0.253E+01 -.117E-04 0.166E-04 0.393E-04
0.870E+02 -.525E+02 -.860E+02 -.841E+02 0.519E+02 0.848E+02 -.292E+01 0.573E+00 0.122E+01 -.787E-05 0.243E-04 0.990E-04
0.573E+02 -.146E+03 -.605E+02 -.551E+02 0.145E+03 0.591E+02 -.218E+01 0.169E+01 0.140E+01 0.131E-04 -.679E-07 0.112E-03
0.781E+02 0.536E+02 -.264E+01 -.804E+02 -.555E+02 0.105E+01 0.222E+01 0.186E+01 0.157E+01 -.798E-05 -.675E-04 -.388E-04
0.112E+03 0.223E+02 -.201E+02 -.112E+03 -.252E+02 0.219E+02 0.152E+00 0.295E+01 -.177E+01 -.103E-03 -.328E-04 0.502E-04
-.308E+02 -.160E+03 0.257E+02 0.325E+02 0.162E+03 -.269E+02 -.168E+01 -.242E+01 0.112E+01 0.109E-03 0.467E-04 -.804E-05
-.602E+02 0.939E+02 0.726E+02 0.618E+02 -.949E+02 -.736E+02 -.159E+01 0.104E+01 0.104E+01 0.124E-03 -.749E-04 -.350E-04
0.898E+01 0.161E+03 -.743E+02 -.918E+01 -.163E+03 0.757E+02 0.205E+00 0.211E+01 -.123E+01 0.168E-03 -.127E-03 -.784E-04
-.228E+02 -.487E+02 -.485E+02 0.212E+02 0.514E+02 0.487E+02 0.166E+01 -.268E+01 -.190E+00 0.847E-04 -.191E-03 0.179E-04
-.349E+02 -.868E+02 -.560E+02 0.328E+02 0.864E+02 0.585E+02 0.209E+01 0.497E+00 -.251E+01 -.325E-04 -.600E-04 0.385E-04
-.201E+03 0.100E+03 0.490E+02 0.203E+03 -.103E+03 -.506E+02 -.196E+01 0.230E+01 0.159E+01 -.293E-03 -.332E-03 -.339E-04
0.592E+02 0.942E+02 0.859E+02 -.610E+02 -.945E+02 -.876E+02 0.179E+01 0.399E+00 0.179E+01 0.286E-03 0.177E-03 0.344E-03
0.821E+02 0.108E+03 -.971E+02 -.835E+02 -.109E+03 0.991E+02 0.148E+01 0.228E+00 -.191E+01 0.886E-04 -.525E-04 -.615E-03
-.922E+02 -.586E+02 0.262E+03 0.128E+03 0.541E+02 -.273E+03 -.355E+02 0.452E+01 0.112E+02 0.174E-03 -.501E-04 -.292E-03
0.640E+02 -.544E+02 -.990E+02 -.707E+02 0.512E+02 0.116E+03 0.662E+01 0.320E+01 -.170E+02 -.814E-06 -.589E-05 0.407E-04
0.590E+02 -.110E+03 0.243E+03 -.253E+02 0.101E+03 -.242E+03 -.337E+02 0.950E+01 -.107E+01 -.132E-03 -.209E-04 -.261E-03
0.225E+03 -.229E+03 -.556E+02 -.209E+03 0.263E+03 0.484E+02 -.163E+02 -.336E+02 0.714E+01 -.244E-03 -.615E-04 0.193E-03
-.190E+02 0.257E+02 0.287E+03 0.371E+01 -.545E+02 -.305E+03 0.153E+02 0.289E+02 0.183E+02 0.994E-04 -.113E-03 -.253E-03
-.196E+03 0.450E+02 -.857E+02 0.202E+03 -.430E+02 0.101E+03 -.605E+01 -.200E+01 -.148E+02 -.208E-04 -.413E-03 -.107E-03
-.856E+02 -.111E+03 0.250E+03 0.769E+02 0.771E+02 -.255E+03 0.868E+01 0.335E+02 0.565E+01 0.517E-04 0.532E-04 -.240E-03
-.301E+03 -.174E+03 -.277E+02 0.327E+03 0.161E+03 0.334E+01 -.260E+02 0.126E+02 0.244E+02 -.135E-03 0.504E-04 0.145E-03
-.184E+02 0.454E+02 -.784E+01 0.185E+02 -.468E+02 0.841E+01 -.853E-01 0.136E+01 -.552E+00 0.188E-03 -.816E-04 -.750E-04
0.905E+02 0.420E+02 -.200E+03 -.893E+02 -.576E+02 0.203E+03 -.127E+01 0.156E+02 -.359E+01 0.523E-04 0.823E-04 0.603E-04
-.132E+02 -.119E+03 0.594E+02 -.281E+00 0.119E+03 -.636E+02 0.134E+02 0.259E+00 0.445E+01 0.157E-03 0.207E-04 -.284E-04
-.293E+02 0.122E+03 0.782E+00 0.282E+02 -.123E+03 -.450E+00 0.103E+01 0.515E+00 -.327E+00 0.155E-03 -.330E-03 -.378E-03
-.590E+02 0.768E+02 -.208E+03 0.454E+02 -.823E+02 0.215E+03 0.135E+02 0.542E+01 -.655E+01 0.615E-04 -.154E-04 -.421E-03
-.680E+02 0.179E+03 0.980E+02 0.545E+02 -.179E+03 -.103E+03 0.135E+02 0.584E+00 0.524E+01 0.106E-03 0.316E-03 0.288E-03
0.426E+02 0.270E+02 -.721E+02 -.442E+02 -.296E+02 0.764E+02 0.164E+01 0.264E+01 -.424E+01 -.362E-04 -.371E-05 0.504E-04
0.724E+01 -.740E+02 -.422E+02 -.610E+01 0.788E+02 0.439E+02 -.114E+01 -.485E+01 -.175E+01 -.199E-04 0.146E-04 0.414E-04
0.438E+02 -.492E+02 0.761E+02 -.499E+02 0.528E+02 -.800E+02 0.609E+01 -.362E+01 0.385E+01 0.225E-04 -.412E-05 -.482E-04
0.255E+02 0.629E+02 -.497E+02 -.262E+02 -.652E+02 0.545E+02 0.735E+00 0.230E+01 -.481E+01 -.175E-05 -.385E-04 0.758E-05
-.374E+02 0.601E+02 0.333E+02 0.421E+02 -.620E+02 -.353E+02 -.464E+01 0.192E+01 0.196E+01 0.246E-04 -.483E-04 -.264E-04
0.484E+02 0.580E+02 0.409E+02 -.523E+02 -.597E+02 -.442E+02 0.386E+01 0.169E+01 0.328E+01 0.405E-05 -.419E-04 -.251E-04
0.708E+02 0.138E+02 0.470E+02 -.747E+02 -.132E+02 -.507E+02 0.387E+01 -.599E+00 0.369E+01 -.263E-04 0.249E-05 -.117E-04
0.558E+02 0.401E+02 -.476E+02 -.582E+02 -.419E+02 0.521E+02 0.231E+01 0.175E+01 -.451E+01 -.323E-04 0.407E-05 0.301E-04
0.238E+01 0.680E+02 0.275E+02 0.847E+00 -.720E+02 -.292E+02 -.321E+01 0.399E+01 0.175E+01 -.126E-04 -.157E-04 -.149E-04
0.636E+02 -.616E+02 0.921E+02 -.682E+02 0.658E+02 -.977E+02 0.461E+01 -.414E+01 0.558E+01 -.255E-04 0.439E-05 -.571E-04
0.113E+03 0.146E+01 -.437E+02 -.120E+03 -.350E+01 0.470E+02 0.749E+01 0.201E+01 -.325E+01 -.361E-04 -.122E-04 0.399E-04
-.140E+02 -.348E+02 0.479E+02 0.151E+02 0.356E+02 -.507E+02 -.103E+01 -.894E+00 0.284E+01 0.355E-04 0.118E-04 -.390E-04
0.677E+01 -.625E+02 -.270E+02 -.687E+01 0.649E+02 0.289E+02 0.926E-01 -.245E+01 -.189E+01 0.147E-04 0.355E-04 0.252E-04
-.166E+02 0.413E+02 -.829E+01 0.181E+02 -.435E+02 0.988E+01 -.147E+01 0.218E+01 -.157E+01 0.398E-04 -.325E-04 0.552E-05
-.876E+01 0.224E+02 0.552E+02 0.886E+01 -.231E+02 -.583E+02 -.980E-01 0.724E+00 0.300E+01 0.304E-04 -.152E-04 -.282E-04
0.244E+02 0.596E+02 -.120E+01 -.263E+02 -.616E+02 -.438E-01 0.192E+01 0.204E+01 0.126E+01 0.115E-04 -.476E-04 -.267E-04
-.185E+02 0.434E+02 -.307E+02 0.209E+02 -.449E+02 0.319E+02 -.244E+01 0.146E+01 -.123E+01 0.545E-04 -.247E-04 -.183E-05
0.849E+02 -.184E+02 -.250E+02 -.915E+02 0.205E+02 0.238E+02 0.670E+01 -.216E+01 0.120E+01 -.891E-04 0.376E-04 0.576E-05
-.187E+02 -.444E+02 -.777E+02 0.221E+02 0.488E+02 0.824E+02 -.330E+01 -.434E+01 -.471E+01 0.556E-04 0.670E-04 0.703E-04
-.449E+02 -.392E+02 0.674E+02 0.499E+02 0.415E+02 -.727E+02 -.481E+01 -.226E+01 0.505E+01 0.449E-04 0.104E-04 -.439E-04
-.539E+01 -.541E+02 -.592E+02 0.650E+01 0.573E+02 0.653E+02 -.115E+01 -.322E+01 -.623E+01 0.241E-04 0.160E-04 0.354E-04
-.198E+02 -.101E+02 -.855E+02 0.193E+02 0.103E+02 0.907E+02 0.500E+00 -.101E+00 -.524E+01 -.112E-04 0.941E-05 0.368E-04
-.926E+02 0.160E+02 -.725E+01 0.975E+02 -.178E+02 0.636E+01 -.489E+01 0.178E+01 0.906E+00 0.461E-06 -.152E-04 -.460E-05
-.349E+02 -.620E+02 0.746E+02 0.378E+02 0.688E+02 -.775E+02 -.299E+01 -.683E+01 0.296E+01 0.153E-04 -.353E-05 -.517E-04
0.167E+02 -.391E+01 -.799E+02 -.168E+02 0.297E+01 0.851E+02 0.106E+00 0.933E+00 -.529E+01 -.988E-05 0.161E-05 0.640E-04
0.461E+02 0.257E+02 0.712E+01 -.493E+02 -.294E+02 -.943E+01 0.324E+01 0.366E+01 0.230E+01 -.127E-04 -.351E-04 0.536E-05
0.425E+02 -.630E+02 -.869E+01 -.447E+02 0.678E+02 0.785E+01 0.218E+01 -.478E+01 0.832E+00 -.185E-04 0.265E-04 0.242E-04
0.118E+02 -.814E+02 0.138E+02 -.120E+02 0.864E+02 -.159E+02 0.183E+00 -.496E+01 0.209E+01 0.285E-06 -.655E-05 0.192E-04
0.436E+01 -.348E+02 -.733E+02 -.407E+01 0.354E+02 0.787E+02 -.288E+00 -.546E+00 -.532E+01 0.955E-06 -.180E-05 0.677E-04
0.627E+02 -.137E+02 -.758E+00 -.675E+02 0.114E+02 -.292E+00 0.478E+01 0.231E+01 0.102E+01 -.224E-04 -.128E-04 0.212E-04
-.331E+02 -.887E+02 0.867E+02 0.349E+02 0.950E+02 -.918E+02 -.185E+01 -.631E+01 0.504E+01 0.530E-05 -.208E-05 -.537E-04
-.363E+02 -.882E+02 -.730E+02 0.366E+02 0.939E+02 0.787E+02 -.334E+00 -.583E+01 -.582E+01 -.185E-04 0.148E-04 0.566E-04
-.454E+02 0.149E+02 0.508E+02 0.461E+02 -.150E+02 -.538E+02 -.724E+00 0.162E+00 0.298E+01 -.202E-04 -.517E-04 0.273E-04
-.700E+02 0.257E+02 -.192E+02 0.724E+02 -.265E+02 0.209E+02 -.242E+01 0.863E+00 -.169E+01 -.309E-04 -.391E-04 -.494E-04
0.384E+02 0.420E+02 -.572E+00 -.410E+02 -.433E+02 0.154E+01 0.262E+01 0.131E+01 -.984E+00 0.774E-04 0.293E-04 0.925E-05
0.808E+01 0.268E+00 0.514E+02 -.862E+01 0.156E+01 -.539E+02 0.546E+00 -.180E+01 0.250E+01 0.445E-04 -.268E-04 0.666E-04
0.397E+02 -.306E+01 -.262E+02 -.421E+02 0.504E+01 0.264E+02 0.235E+01 -.198E+01 -.212E+00 0.101E-04 -.121E-04 -.514E-04
0.188E+02 0.565E+02 -.243E+02 -.199E+02 -.594E+02 0.247E+02 0.105E+01 0.288E+01 -.374E+00 0.245E-04 0.543E-05 -.962E-04
-.269E+02 -.585E+02 -.535E+02 0.282E+02 0.655E+02 0.551E+02 -.131E+01 -.693E+01 -.154E+01 0.121E-04 0.900E-04 -.207E-04
-.751E+02 0.563E+02 -.445E+02 0.807E+02 -.604E+02 0.460E+02 -.568E+01 0.407E+01 -.147E+01 0.713E-04 -.523E-04 -.491E-04
-.686E+02 0.117E+02 0.654E+02 0.736E+02 -.103E+02 -.702E+02 -.506E+01 -.147E+01 0.485E+01 -.453E-05 0.437E-04 0.624E-04
-.336E+02 0.840E+02 -.319E+02 0.355E+02 -.896E+02 0.362E+02 -.191E+01 0.558E+01 -.422E+01 -.735E-06 0.799E-04 0.188E-04
-----------------------------------------------------------------------------------------------
0.419E+02 -.607E+02 -.325E+02 -.121E-12 -.398E-12 -.284E-13 -.419E+02 0.607E+02 0.325E+02 0.891E-03 -.144E-02 -.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08329 10.58406 4.57316 0.058433 -0.010408 0.033120
7.62644 7.96672 3.85645 -0.000225 -0.017767 -0.006502
3.72232 9.16230 3.10584 -0.004783 -0.001345 -0.005307
19.73264 12.75087 7.60747 -0.008812 -0.007742 -0.006955
16.83046 11.57511 7.63501 -0.009614 0.007652 0.007103
18.22816 15.48522 7.59068 0.000641 0.015166 0.003469
7.69677 9.83065 3.94849 -0.067459 -0.045769 -0.028211
4.67753 10.74937 3.36720 0.010491 0.053954 -0.004579
10.44346 10.82368 5.09753 -0.000325 0.099260 -0.050085
13.12083 9.53493 5.11696 0.008871 -0.028332 -0.020641
10.87367 8.48729 6.96089 0.007631 -0.094722 0.081886
18.54957 11.46199 6.90171 0.002893 0.012729 0.034998
19.66152 14.48013 6.92499 0.060182 0.034854 0.003521
19.46119 8.41323 6.84727 0.023226 -0.007916 0.013820
17.50574 6.39071 5.77516 -0.083320 0.026466 0.112661
17.35260 7.27913 8.70271 0.089119 0.030094 0.025157
8.06215 10.46797 2.46768 0.052483 -0.000910 0.018462
8.90675 10.23440 4.99850 -0.025094 -0.000808 0.035557
5.40067 11.26341 1.94455 0.012492 -0.016444 0.077355
3.62359 11.96910 3.80089 0.166889 0.024215 -0.100824
18.47879 11.61779 5.25702 -0.002780 0.054090 -0.044849
19.15851 9.97410 7.27023 -0.016922 -0.034782 0.006264
19.57810 14.24484 5.26907 -0.059207 0.021483 -0.028457
21.07900 15.33142 7.15978 -0.039014 0.027532 0.083832
11.48991 9.57922 5.73090 0.009844 -0.054085 0.024414
9.98722 9.22950 8.24451 -0.096722 -0.005057 -0.094232
13.79580 11.11948 5.20929 -0.078377 0.070728 0.313617
18.09694 7.37076 7.10717 -0.028496 -0.011084 0.004967
18.40102 7.66892 10.01385 -0.021053 -0.119608 -0.061497
18.54278 5.13182 5.21361 0.076501 0.066193 -0.169655
5.73053 10.02317 5.45616 0.013809 -0.007851 -0.003277
6.32087 11.60285 4.92867 0.000270 0.003318 -0.013137
7.30691 10.90263 2.02112 -0.037886 -0.006022 -0.021156
7.46803 7.50534 4.84316 0.000411 0.018319 -0.008031
8.57673 7.58147 3.45573 -0.006900 -0.008777 0.000910
6.82236 7.62970 3.18366 0.010534 0.001864 0.011002
2.93058 9.29600 2.35398 -0.030735 -0.001746 -0.019451
3.25003 8.81601 4.03788 -0.009365 -0.007608 0.017603
4.38293 8.35715 2.75238 0.017149 -0.008885 -0.001151
4.84476 11.73896 1.30894 -0.035042 0.028043 -0.041218
2.77031 11.71001 4.17147 -0.164979 -0.035125 0.064993
10.94302 11.23657 3.75624 0.012513 -0.008108 -0.003010
10.39289 12.00021 6.01320 -0.010711 -0.000298 0.012022
13.83058 8.47194 5.89368 0.004416 0.005081 0.021179
13.17477 9.19304 3.66657 0.003327 -0.009362 -0.049356
9.93331 7.50201 6.34815 0.023313 0.032183 0.011402
12.05897 7.79592 7.55041 -0.052215 0.039904 -0.022482
9.03606 9.55157 8.06648 0.072193 -0.032773 0.019507
10.45394 9.85359 8.89746 0.032221 0.027889 0.032947
14.46954 11.42510 4.51853 0.151496 0.044454 -0.178326
13.97076 11.57402 6.10649 -0.039672 -0.084730 -0.115088
19.61973 12.78171 8.70454 0.007268 0.009575 0.006846
20.75503 12.38214 7.40827 -0.004672 -0.021729 0.015502
18.85063 12.46057 4.91953 -0.004669 -0.037365 0.021217
16.82044 11.38860 8.71982 0.036685 0.000711 -0.009476
16.17159 10.82909 7.16332 0.029802 -0.000736 -0.009569
16.38885 12.56911 7.46011 0.015839 -0.003207 -0.006297
18.20175 16.49691 7.15861 0.000542 0.006792 -0.025266
18.30281 15.59306 8.68430 0.004228 0.000574 0.017394
17.26163 15.00527 7.37899 -0.006432 -0.017173 -0.025786
19.79489 14.99974 4.69831 0.001203 -0.023227 0.015504
21.08928 16.01232 7.85211 -0.006647 -0.071123 -0.059993
19.80720 8.31098 5.39604 0.006095 0.015299 0.002301
20.63552 7.99347 7.66972 -0.036070 0.018757 -0.014133
16.24681 5.75941 6.27329 0.033570 0.021116 -0.015419
17.26130 7.24629 4.58385 0.003025 0.036157 -0.031846
16.22088 8.24654 8.80203 -0.021982 0.005220 -0.008133
16.86059 5.88185 8.87096 0.005169 -0.015314 0.008843
18.59579 8.64442 10.21792 0.019169 0.065136 0.026256
19.21878 7.09426 10.21042 -0.042775 0.039809 -0.009628
19.27243 5.34506 4.53526 -0.050671 -0.020067 0.043085
18.81911 4.35987 5.81078 0.019682 -0.086613 0.084305
-----------------------------------------------------------------------------------
total drift: 0.020289 -0.035407 -0.019172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5102432287 eV
energy without entropy= -383.5598546555 energy(sigma->0) = -383.52678037
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.671 1.492 0.013 2.177
5 0.672 1.503 0.017 2.192
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.673 0.958 0.317 1.948
9 0.677 0.963 0.268 1.909
10 0.679 0.985 0.240 1.904
11 0.679 0.979 0.234 1.892
12 0.665 0.958 0.334 1.957
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.274 1.911
15 0.678 0.982 0.237 1.897
16 0.680 0.978 0.235 1.893
17 1.243 2.951 0.010 4.204
18 1.235 2.973 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.011 4.201
21 1.244 2.949 0.010 4.203
22 1.235 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.941 0.010 4.197
25 0.974 2.196 0.006 3.176
26 0.964 2.231 0.014 3.210
27 0.963 2.238 0.014 3.215
28 0.975 2.193 0.006 3.174
29 0.962 2.238 0.014 3.214
30 0.964 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.162 0.004 0.000 0.166
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 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 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 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 706.296
User time (sec): 634.634
System time (sec): 71.662
Elapsed time (sec): 708.620
Maximum memory used (kb): 1306568.
Average memory used (kb): N/A
Minor page faults: 441012
Major page faults: 0
Voluntary context switches: 12811