./iterations/neb0_image01_iter27_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:49:43
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 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.301 0.479 0.539- 26 1.02
49 0.349 0.493 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.389- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202539350 0.529206170 0.305628330
0.254460930 0.398971010 0.256856340
0.124257840 0.457976590 0.206919750
0.657681260 0.636705810 0.507012390
0.561066330 0.578912980 0.508256690
0.607727400 0.773790510 0.506863510
0.256433790 0.492143080 0.263778940
0.155828260 0.537653270 0.224660300
0.347918330 0.541357900 0.339877120
0.437109680 0.476928460 0.340732550
0.362288910 0.424285900 0.464321480
0.618207100 0.572820110 0.459178770
0.655320260 0.723343070 0.462100220
0.648549400 0.420228290 0.455583570
0.583597290 0.318851090 0.385117040
0.578501750 0.364622180 0.580122320
0.269007940 0.525224690 0.165949620
0.296464040 0.512339490 0.334665710
0.180300100 0.563395990 0.130309120
0.120512210 0.598788600 0.251748780
0.615971790 0.581058020 0.349510440
0.637997910 0.498096260 0.483514770
0.651247050 0.712462680 0.351608840
0.702888310 0.764824690 0.477755590
0.382685400 0.478524820 0.381616020
0.333108900 0.462042680 0.549705420
0.459124800 0.556641940 0.346971740
0.603174370 0.368052930 0.473634740
0.613667110 0.383413300 0.667095440
0.618611680 0.256133830 0.347781080
0.190883940 0.500602520 0.364070530
0.210372390 0.580059800 0.329735510
0.243509300 0.545445360 0.135205110
0.249303880 0.375956040 0.322686060
0.286185470 0.379936570 0.230096450
0.227679420 0.381924720 0.212145720
0.097743670 0.464205150 0.156862540
0.108713160 0.440274190 0.269116670
0.146645370 0.418136310 0.183312660
0.161807730 0.586623940 0.087202710
0.092096280 0.586386370 0.277711630
0.364326470 0.561435010 0.250006180
0.346757260 0.600244980 0.400955700
0.461082010 0.424408290 0.393242640
0.439185880 0.459587750 0.243922720
0.330819690 0.375147290 0.424001020
0.401754730 0.390018220 0.503565830
0.301496430 0.478510780 0.538723370
0.349091230 0.492502880 0.593683940
0.481960180 0.571576900 0.300857410
0.464969880 0.578831850 0.406851880
0.653588110 0.638223680 0.580108380
0.691758010 0.617989990 0.494513930
0.628221250 0.623424160 0.327609350
0.561156920 0.569023290 0.580418550
0.538983810 0.541960160 0.476485600
0.546603190 0.628855030 0.497349710
0.606976940 0.824208790 0.477490180
0.609809180 0.779296690 0.579806300
0.575653190 0.749632050 0.491738520
0.659116490 0.749948370 0.313681830
0.703268330 0.799754360 0.522506370
0.660048710 0.415137920 0.358830990
0.687713650 0.399773900 0.510381460
0.541813900 0.286858700 0.417961840
0.575440670 0.361658560 0.305505640
0.541253300 0.413938160 0.586336000
0.561350350 0.295164640 0.591759650
0.620254010 0.432036660 0.681905570
0.640713150 0.354383990 0.680200820
0.643191710 0.267161680 0.303456140
0.628129130 0.218260910 0.388928410
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)
0.20253935 0.52920617 0.30562833
0.25446093 0.39897101 0.25685634
0.12425784 0.45797659 0.20691975
0.65768126 0.63670581 0.50701239
0.56106633 0.57891298 0.50825669
0.60772740 0.77379051 0.50686351
0.25643379 0.49214308 0.26377894
0.15582826 0.53765327 0.22466030
0.34791833 0.54135790 0.33987712
0.43710968 0.47692846 0.34073255
0.36228891 0.42428590 0.46432148
0.61820710 0.57282011 0.45917877
0.65532026 0.72334307 0.46210022
0.64854940 0.42022829 0.45558357
0.58359729 0.31885109 0.38511704
0.57850175 0.36462218 0.58012232
0.26900794 0.52522469 0.16594962
0.29646404 0.51233949 0.33466571
0.18030010 0.56339599 0.13030912
0.12051221 0.59878860 0.25174878
0.61597179 0.58105802 0.34951044
0.63799791 0.49809626 0.48351477
0.65124705 0.71246268 0.35160884
0.70288831 0.76482469 0.47775559
0.38268540 0.47852482 0.38161602
0.33310890 0.46204268 0.54970542
0.45912480 0.55664194 0.34697174
0.60317437 0.36805293 0.47363474
0.61366711 0.38341330 0.66709544
0.61861168 0.25613383 0.34778108
0.19088394 0.50060252 0.36407053
0.21037239 0.58005980 0.32973551
0.24350930 0.54544536 0.13520511
0.24930388 0.37595604 0.32268606
0.28618547 0.37993657 0.23009645
0.22767942 0.38192472 0.21214572
0.09774367 0.46420515 0.15686254
0.10871316 0.44027419 0.26911667
0.14664537 0.41813631 0.18331266
0.16180773 0.58662394 0.08720271
0.09209628 0.58638637 0.27771163
0.36432647 0.56143501 0.25000618
0.34675726 0.60024498 0.40095570
0.46108201 0.42440829 0.39324264
0.43918588 0.45958775 0.24392272
0.33081969 0.37514729 0.42400102
0.40175473 0.39001822 0.50356583
0.30149643 0.47851078 0.53872337
0.34909123 0.49250288 0.59368394
0.48196018 0.57157690 0.30085741
0.46496988 0.57883185 0.40685188
0.65358811 0.63822368 0.58010838
0.69175801 0.61798999 0.49451393
0.62822125 0.62342416 0.32760935
0.56115692 0.56902329 0.58041855
0.53898381 0.54196016 0.47648560
0.54660319 0.62885503 0.49734971
0.60697694 0.82420879 0.47749018
0.60980918 0.77929669 0.57980630
0.57565319 0.74963205 0.49173852
0.65911649 0.74994837 0.31368183
0.70326833 0.79975436 0.52250637
0.66004871 0.41513792 0.35883099
0.68771365 0.39977390 0.51038146
0.54181390 0.28685870 0.41796184
0.57544067 0.36165856 0.30550564
0.54125330 0.41393816 0.58633600
0.56135035 0.29516464 0.59175965
0.62025401 0.43203666 0.68190557
0.64071315 0.35438399 0.68020082
0.64319171 0.26716168 0.30345614
0.62812913 0.21826091 0.38892841
position of ions in cartesian coordinates (Angst):
6.07618050 10.58412340 4.58442495
7.63382790 7.97942020 3.85284510
3.72773520 9.15953180 3.10379625
19.73043780 12.73411620 7.60518585
16.83198990 11.57825960 7.62385035
18.23182200 15.47581020 7.60295265
7.69301370 9.84286160 3.95668410
4.67484780 10.75306540 3.36990450
10.43754990 10.82715800 5.09815680
13.11329040 9.53856920 5.11098825
10.86866730 8.48571800 6.96482220
18.54621300 11.45640220 6.88768155
19.65960780 14.46686140 6.93150330
19.45648200 8.40456580 6.83375355
17.50791870 6.37702180 5.77675560
17.35505250 7.29244360 8.70183480
8.07023820 10.50449380 2.48924430
8.89392120 10.24678980 5.01998565
5.40900300 11.26791980 1.95463680
3.61536630 11.97577200 3.77623170
18.47915370 11.62116040 5.24265660
19.13993730 9.96192520 7.25272155
19.53741150 14.24925360 5.27413260
21.08664930 15.29649380 7.16633385
11.48056200 9.57049640 5.72424030
9.99326700 9.24085360 8.24558130
13.77374400 11.13283880 5.20457610
18.09523110 7.36105860 7.10452110
18.41001330 7.66826600 10.00643160
18.55835040 5.12267660 5.21671620
5.72651820 10.01205040 5.46105795
6.31117170 11.60119600 4.94603265
7.30527900 10.90890720 2.02807665
7.47911640 7.51912080 4.84029090
8.58556410 7.59873140 3.45144675
6.83038260 7.63849440 3.18218580
2.93231010 9.28410300 2.35293810
3.26139480 8.80548380 4.03675005
4.39936110 8.36272620 2.74968990
4.85423190 11.73247880 1.30804065
2.76288840 11.72772740 4.16567445
10.92979410 11.22870020 3.75009270
10.40271780 12.00489960 6.01433550
13.83246030 8.48816580 5.89863960
13.17557640 9.19175500 3.65884080
9.92459070 7.50294580 6.36001530
12.05264190 7.80036440 7.55348745
9.04489290 9.57021560 8.08085055
10.47273690 9.85005760 8.90525910
14.45880540 11.43153800 4.51286115
13.94909640 11.57663700 6.10277820
19.60764330 12.76447360 8.70162570
20.75274030 12.35979980 7.41770895
18.84663750 12.46848320 4.91414025
16.83470760 11.38046580 8.70627825
16.16951430 10.83920320 7.14728400
16.39809570 12.57710060 7.46024565
18.20930820 16.48417580 7.16235270
18.29427540 15.58593380 8.69709450
17.26959570 14.99264100 7.37607780
19.77349470 14.99896740 4.70522745
21.09804990 15.99508720 7.83759555
19.80146130 8.30275840 5.38246485
20.63140950 7.99547800 7.65572190
16.25441700 5.73717400 6.26942760
17.26322010 7.23317120 4.58258460
16.23759900 8.27876320 8.79504000
16.84051050 5.90329280 8.87639475
18.60762030 8.64073320 10.22858355
19.22139450 7.08767980 10.20301230
19.29575130 5.34323360 4.55184210
18.84387390 4.36521820 5.83392615
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2379
Maximum index for augmentation-charges 1421 (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) : 0.1447215E+04 (-0.4419304E+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 = 13799.49227296
-Hartree energ DENC = -19318.22889447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71861355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02358807
eigenvalues EBANDS = -1103.64015568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.21537660 eV
energy without entropy = 1447.19178853 energy(sigma->0) = 1447.20751391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223092E+04 (-0.1145955E+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 = 13799.49227296
-Hartree energ DENC = -19318.22889447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71861355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03559252
eigenvalues EBANDS = -2326.74380525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.12373148 eV
energy without entropy = 224.08813897 energy(sigma->0) = 224.11186731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872082E+03 (-0.5837713E+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 = 13799.49227296
-Hartree energ DENC = -19318.22889447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71861355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03423075
eigenvalues EBANDS = -2913.95063870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08446374 eV
energy without entropy = -363.11869448 energy(sigma->0) = -363.09587398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042879E+02 (-0.7015364E+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 = 13799.49227296
-Hartree energ DENC = -19318.22889447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71861355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03921834
eigenvalues EBANDS = -2984.38441263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51325008 eV
energy without entropy = -433.55246842 energy(sigma->0) = -433.52632286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572327E+01 (-0.1569830E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2864565 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -19318.22889447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71861355
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939155
eigenvalues EBANDS = -2985.95691325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08557749 eV
energy without entropy = -435.12496904 energy(sigma->0) = -435.09870801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598327E+02 (-0.1480741E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3924149 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -19747.02294182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03310852
PAW double counting = 10120.99554871 -9975.50385952
entropy T*S EENTRO = 0.04854780
eigenvalues EBANDS = -2531.38668647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10230424 eV
energy without entropy = -389.15085204 energy(sigma->0) = -389.11848684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471504E+01 (-0.1357623E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0996763 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -19889.83239914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25158631
PAW double counting = 15012.80280921 -14868.03112503
entropy T*S EENTRO = 0.02773022
eigenvalues EBANDS = -2392.58338029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63080016 eV
energy without entropy = -385.65853038 energy(sigma->0) = -385.64004357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477855E+01 (-0.2129168E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1962536 magnetization
Broyden mixing:
rms(total) = 0.43328E+00 rms(broyden)= 0.43320E+00
rms(prec ) = 0.45288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.2737 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -19962.93321697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23881849
PAW double counting = 17226.82644870 -17082.26432747
entropy T*S EENTRO = 0.03957450
eigenvalues EBANDS = -2321.79422085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15294504 eV
energy without entropy = -384.19251955 energy(sigma->0) = -384.16613654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5419964E+00 (-0.1750216E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1678692 magnetization
Broyden mixing:
rms(total) = 0.13693E+00 rms(broyden)= 0.13677E+00
rms(prec ) = 0.15539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.2902 1.0825 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20045.77055054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44867823
PAW double counting = 18913.97798793 -18769.72517764
entropy T*S EENTRO = 0.02289579
eigenvalues EBANDS = -2242.29876100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61094868 eV
energy without entropy = -383.63384447 energy(sigma->0) = -383.61858061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7215641E-01 (-0.2609168E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1600070 magnetization
Broyden mixing:
rms(total) = 0.10326E+00 rms(broyden)= 0.10309E+00
rms(prec ) = 0.12011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
2.3085 1.0882 1.0353 0.7731 0.7731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20061.95654340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86811118
PAW double counting = 18973.81693540 -18829.53356215
entropy T*S EENTRO = 0.03468931
eigenvalues EBANDS = -2226.50240117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53879227 eV
energy without entropy = -383.57348158 energy(sigma->0) = -383.55035537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1906882E-01 (-0.2894615E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1552407 magnetization
Broyden mixing:
rms(total) = 0.99293E-01 rms(broyden)= 0.99103E-01
rms(prec ) = 0.11677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.2456 1.3271 1.0949 1.0949 0.9090 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20071.24509923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08045842
PAW double counting = 18997.29943977 -18852.99107043
entropy T*S EENTRO = 0.03922465
eigenvalues EBANDS = -2217.43665519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51972346 eV
energy without entropy = -383.55894810 energy(sigma->0) = -383.53279834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2571358E-01 (-0.2359367E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1590994 magnetization
Broyden mixing:
rms(total) = 0.93744E-01 rms(broyden)= 0.93471E-01
rms(prec ) = 0.10726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
2.1054 1.8214 1.0615 1.0615 0.7325 0.7325 0.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20085.54982612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29931605
PAW double counting = 18979.07371621 -18834.70842562
entropy T*S EENTRO = 0.04545333
eigenvalues EBANDS = -2203.38822228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49400987 eV
energy without entropy = -383.53946320 energy(sigma->0) = -383.50916098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1737401E-01 (-0.1799962E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1541450 magnetization
Broyden mixing:
rms(total) = 0.66364E-01 rms(broyden)= 0.66064E-01
rms(prec ) = 0.79116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
2.1306 2.1306 1.0946 1.0946 0.7556 0.7556 0.4365 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20094.95916474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47592187
PAW double counting = 18972.13365738 -18827.74704283
entropy T*S EENTRO = 0.04554410
eigenvalues EBANDS = -2194.15953019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47663587 eV
energy without entropy = -383.52217997 energy(sigma->0) = -383.49181723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1190439E-01 (-0.1969788E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1524923 magnetization
Broyden mixing:
rms(total) = 0.32370E-01 rms(broyden)= 0.32187E-01
rms(prec ) = 0.43400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.6305 2.6305 1.0991 1.0991 0.8977 0.8977 0.8637 0.4002 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20107.19339732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68049857
PAW double counting = 18965.98102575 -18821.56690892
entropy T*S EENTRO = 0.04370041
eigenvalues EBANDS = -2182.14362851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46473147 eV
energy without entropy = -383.50843188 energy(sigma->0) = -383.47929828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2715315E-02 (-0.1362116E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1502622 magnetization
Broyden mixing:
rms(total) = 0.18933E-01 rms(broyden)= 0.18889E-01
rms(prec ) = 0.26407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
2.9329 2.6058 1.1409 1.1409 1.0790 0.9186 0.9186 0.6035 0.4120 0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20126.25531538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95901362
PAW double counting = 18941.69956557 -18797.24749763
entropy T*S EENTRO = 0.04497724
eigenvalues EBANDS = -2163.39673812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46201616 eV
energy without entropy = -383.50699340 energy(sigma->0) = -383.47700857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5915876E-02 (-0.6071421E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1487269 magnetization
Broyden mixing:
rms(total) = 0.19529E-01 rms(broyden)= 0.19514E-01
rms(prec ) = 0.24837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
3.4009 2.5500 1.1872 1.1872 0.9972 0.9972 0.9723 0.7498 0.7498 0.4048
0.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20133.64710918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03743849
PAW double counting = 18928.59895492 -18784.14138635
entropy T*S EENTRO = 0.04707292
eigenvalues EBANDS = -2156.09688138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46793204 eV
energy without entropy = -383.51500495 energy(sigma->0) = -383.48362301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8042476E-02 (-0.2882844E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1484099 magnetization
Broyden mixing:
rms(total) = 0.16384E-01 rms(broyden)= 0.16327E-01
rms(prec ) = 0.20169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
3.6600 2.5200 1.2485 1.2485 1.1958 1.0205 1.0205 0.7506 0.7506 0.6245
0.4086 0.4086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20141.10267309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08924632
PAW double counting = 18910.14325507 -18765.67681850
entropy T*S EENTRO = 0.04972722
eigenvalues EBANDS = -2148.71269007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47597451 eV
energy without entropy = -383.52570173 energy(sigma->0) = -383.49255025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6458836E-02 (-0.2758983E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1478007 magnetization
Broyden mixing:
rms(total) = 0.12305E-01 rms(broyden)= 0.12285E-01
rms(prec ) = 0.15323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
3.8124 2.5781 1.7107 1.3917 1.0972 1.0972 1.0025 1.0025 0.8381 0.8381
0.6010 0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20145.38601666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11903275
PAW double counting = 18906.94199189 -18762.47591150
entropy T*S EENTRO = 0.05092372
eigenvalues EBANDS = -2144.46643211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48243335 eV
energy without entropy = -383.53335707 energy(sigma->0) = -383.49940792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.9356254E-02 (-0.5196834E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1478113 magnetization
Broyden mixing:
rms(total) = 0.19081E-01 rms(broyden)= 0.19037E-01
rms(prec ) = 0.21085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
3.9999 2.5073 1.8207 1.1217 1.1217 0.9907 0.9907 0.7373 0.7373 0.8174
0.8174 0.6467 0.4082 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20149.01963206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12614861
PAW double counting = 18907.91442985 -18763.44873392
entropy T*S EENTRO = 0.04909021
eigenvalues EBANDS = -2140.84707085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49178960 eV
energy without entropy = -383.54087981 energy(sigma->0) = -383.50815301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4553113E-03 (-0.2593726E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1481370 magnetization
Broyden mixing:
rms(total) = 0.86954E-02 rms(broyden)= 0.86569E-02
rms(prec ) = 0.10346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
4.4843 2.4310 2.4310 0.9798 0.9798 1.1085 1.1085 1.0823 0.8441 0.8441
0.8092 0.7654 0.4069 0.4069 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20149.72152966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13601417
PAW double counting = 18906.89762638 -18762.43114535
entropy T*S EENTRO = 0.05022416
eigenvalues EBANDS = -2140.15650255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49133429 eV
energy without entropy = -383.54155845 energy(sigma->0) = -383.50807568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5669429E-02 (-0.6616417E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478109 magnetization
Broyden mixing:
rms(total) = 0.10137E-01 rms(broyden)= 0.10127E-01
rms(prec ) = 0.11540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
5.0545 2.6092 2.3925 1.3441 1.2017 1.2017 1.0094 1.0094 0.8094 0.8094
0.8676 0.8676 0.6100 0.4078 0.4078 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20152.35896301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14814998
PAW double counting = 18908.72954553 -18764.26332532
entropy T*S EENTRO = 0.05021962
eigenvalues EBANDS = -2137.53660907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49700372 eV
energy without entropy = -383.54722334 energy(sigma->0) = -383.51374359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4604009E-02 (-0.5607842E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478988 magnetization
Broyden mixing:
rms(total) = 0.39848E-02 rms(broyden)= 0.39454E-02
rms(prec ) = 0.48641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
5.7590 2.8102 2.3631 1.3327 1.3327 1.3561 1.0610 1.0610 0.8508 0.8508
0.8677 0.8677 0.5948 0.5948 0.4078 0.4078 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20153.78673372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14705923
PAW double counting = 18909.49583334 -18765.02857698
entropy T*S EENTRO = 0.04991316
eigenvalues EBANDS = -2136.11308131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50160773 eV
energy without entropy = -383.55152089 energy(sigma->0) = -383.51824545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4169933E-02 (-0.2563051E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1476227 magnetization
Broyden mixing:
rms(total) = 0.57802E-02 rms(broyden)= 0.57741E-02
rms(prec ) = 0.64996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
6.2404 2.9203 2.4331 1.6612 1.1924 1.1924 1.2306 1.2306 0.8013 0.8013
0.9351 0.9351 0.7912 0.7912 0.6100 0.4079 0.4079 0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20154.89279374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14562779
PAW double counting = 18910.89317476 -18766.42561733
entropy T*S EENTRO = 0.04970253
eigenvalues EBANDS = -2135.00985022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50577766 eV
energy without entropy = -383.55548019 energy(sigma->0) = -383.52234517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3332916E-02 (-0.1877855E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1476866 magnetization
Broyden mixing:
rms(total) = 0.34754E-02 rms(broyden)= 0.34635E-02
rms(prec ) = 0.38902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
6.9527 3.2848 2.2694 2.2199 1.2843 1.2843 1.2330 0.7907 0.7907 1.0368
1.0368 0.8925 0.8925 0.6948 0.6948 0.6422 0.4078 0.4078 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20155.51332151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14320815
PAW double counting = 18913.56488906 -18769.09662444
entropy T*S EENTRO = 0.04982939
eigenvalues EBANDS = -2134.39106978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50911058 eV
energy without entropy = -383.55893996 energy(sigma->0) = -383.52572037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1986363E-02 (-0.1006992E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1477079 magnetization
Broyden mixing:
rms(total) = 0.23983E-02 rms(broyden)= 0.23940E-02
rms(prec ) = 0.26879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
7.4634 3.3730 2.2023 2.2023 1.3396 1.3396 1.2326 1.2326 0.8188 0.8188
0.8935 0.8935 0.8382 0.8382 0.8575 0.7445 0.6697 0.4078 0.4078 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20155.87724575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14016280
PAW double counting = 18914.24524984 -18769.77638833
entropy T*S EENTRO = 0.04986747
eigenvalues EBANDS = -2134.02672152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51109694 eV
energy without entropy = -383.56096441 energy(sigma->0) = -383.52771943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9810980E-03 (-0.5260042E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476861 magnetization
Broyden mixing:
rms(total) = 0.11797E-02 rms(broyden)= 0.11737E-02
rms(prec ) = 0.13908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
7.5477 3.7225 2.3290 2.3290 1.3592 1.3592 1.2420 1.2420 1.0749 0.8125
0.8125 0.9648 0.9648 0.8610 0.8610 0.7531 0.7531 0.6407 0.4078 0.4078
0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.00687096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13823636
PAW double counting = 18913.35877829 -18768.88956478
entropy T*S EENTRO = 0.04999397
eigenvalues EBANDS = -2133.89662946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51207804 eV
energy without entropy = -383.56207200 energy(sigma->0) = -383.52874269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1009403E-02 (-0.5392685E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476652 magnetization
Broyden mixing:
rms(total) = 0.14621E-02 rms(broyden)= 0.14600E-02
rms(prec ) = 0.16063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
7.7771 4.3064 2.4459 2.4459 2.2930 1.2713 1.2713 0.8294 0.8294 1.0599
1.0599 0.7960 0.7960 0.9399 0.9399 0.8594 0.8594 0.7316 0.6602 0.4078
0.4078 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.05103846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13638542
PAW double counting = 18913.86769125 -18769.39871896
entropy T*S EENTRO = 0.05006254
eigenvalues EBANDS = -2133.85144779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51308744 eV
energy without entropy = -383.56314998 energy(sigma->0) = -383.52977495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5638729E-03 (-0.2416617E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1475878 magnetization
Broyden mixing:
rms(total) = 0.85064E-03 rms(broyden)= 0.84768E-03
rms(prec ) = 0.93768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
8.1526 4.8047 2.4461 2.4461 2.0577 1.4412 1.2817 1.2817 1.0613 1.0613
0.8315 0.8315 0.8443 0.8443 0.9673 0.9673 0.8035 0.8035 0.7103 0.6655
0.4078 0.4078 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.10589999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13566624
PAW double counting = 18913.77734347 -18769.30856814
entropy T*S EENTRO = 0.05002802
eigenvalues EBANDS = -2133.79619947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51365131 eV
energy without entropy = -383.56367934 energy(sigma->0) = -383.53032732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2040305E-03 (-0.1241341E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1475986 magnetization
Broyden mixing:
rms(total) = 0.43063E-03 rms(broyden)= 0.42689E-03
rms(prec ) = 0.48618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
8.2070 5.0457 2.5795 2.5795 1.9429 1.9429 1.2678 1.2678 1.1508 1.1508
0.8333 0.8333 1.0996 0.8395 0.8395 0.8200 0.8200 0.8076 0.8076 0.7732
0.6536 0.4078 0.4078 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.12897123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13499203
PAW double counting = 18913.75590989 -18769.28711168
entropy T*S EENTRO = 0.04997342
eigenvalues EBANDS = -2133.77262632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51385534 eV
energy without entropy = -383.56382877 energy(sigma->0) = -383.53051315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1350158E-03 (-0.5233191E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476229 magnetization
Broyden mixing:
rms(total) = 0.28191E-03 rms(broyden)= 0.28161E-03
rms(prec ) = 0.31778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
8.3822 5.3093 2.8066 2.8066 2.0837 2.0837 1.2788 1.2788 1.0696 1.0696
0.8333 0.8333 1.1236 0.8400 0.8400 0.9303 0.9303 0.7952 0.7952 0.8769
0.7590 0.6527 0.4078 0.4078 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.15657362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13488601
PAW double counting = 18913.46311780 -18768.99435264
entropy T*S EENTRO = 0.04998974
eigenvalues EBANDS = -2133.74503619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51399036 eV
energy without entropy = -383.56398010 energy(sigma->0) = -383.53065361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8266703E-04 (-0.3453034E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476279 magnetization
Broyden mixing:
rms(total) = 0.24323E-03 rms(broyden)= 0.24291E-03
rms(prec ) = 0.26691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
8.4738 5.7920 3.2575 2.3173 2.3173 1.5859 1.5859 1.6084 1.1335 1.1335
1.1614 1.1614 0.8324 0.8324 0.8348 0.8348 0.8768 0.8768 0.8189 0.8189
0.8236 0.7496 0.6545 0.4078 0.4078 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.18217886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13511482
PAW double counting = 18913.25330561 -18768.78455656
entropy T*S EENTRO = 0.05000008
eigenvalues EBANDS = -2133.71973667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51407303 eV
energy without entropy = -383.56407311 energy(sigma->0) = -383.53073972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3364675E-04 (-0.1517057E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476218 magnetization
Broyden mixing:
rms(total) = 0.16645E-03 rms(broyden)= 0.16602E-03
rms(prec ) = 0.18643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
8.5921 5.9381 3.4476 2.2162 2.2162 1.7349 1.7349 1.1839 1.1839 1.3018
1.3018 1.3015 0.8326 0.8326 1.0377 1.0377 0.8307 0.8307 0.7928 0.7928
0.4078 0.4078 0.9033 0.7546 0.7546 0.6543 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.18705384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13521454
PAW double counting = 18913.33950851 -18768.87073563
entropy T*S EENTRO = 0.05000519
eigenvalues EBANDS = -2133.71502400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51410667 eV
energy without entropy = -383.56411187 energy(sigma->0) = -383.53077507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2575268E-04 (-0.1139442E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1476243 magnetization
Broyden mixing:
rms(total) = 0.23275E-03 rms(broyden)= 0.23253E-03
rms(prec ) = 0.26130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
8.7374 6.2328 3.6405 2.5237 2.4518 2.4518 1.5263 1.5263 1.1305 1.1305
1.2789 1.2044 1.2044 0.8322 0.8322 0.8311 0.8311 0.9607 0.9607 0.8354
0.8354 0.7969 0.7969 0.4078 0.4078 0.7296 0.6545 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.19280038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13520551
PAW double counting = 18913.39023799 -18768.92144644
entropy T*S EENTRO = 0.05000964
eigenvalues EBANDS = -2133.70931731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51413243 eV
energy without entropy = -383.56414207 energy(sigma->0) = -383.53080231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1263629E-04 (-0.6719106E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1476198 magnetization
Broyden mixing:
rms(total) = 0.10954E-03 rms(broyden)= 0.10922E-03
rms(prec ) = 0.12150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
8.8278 6.3809 3.8787 2.5253 2.3973 2.3973 1.5968 1.5968 1.2065 1.2065
1.3736 1.1604 1.1604 0.8324 0.8324 0.8301 0.8301 1.0880 1.0880 0.4078
0.4078 0.8451 0.8451 0.8120 0.8120 0.7559 0.7559 0.6535 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.19485404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13514883
PAW double counting = 18913.40007759 -18768.93131145
entropy T*S EENTRO = 0.05000407
eigenvalues EBANDS = -2133.70718861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51414506 eV
energy without entropy = -383.56414914 energy(sigma->0) = -383.53081309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6930504E-05 (-0.5222005E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1476198 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13799.49227296
-Hartree energ DENC = -20156.19707203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13514020
PAW double counting = 18913.40661579 -18768.93785312
entropy T*S EENTRO = 0.04999217
eigenvalues EBANDS = -2133.70495355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51415199 eV
energy without entropy = -383.56414416 energy(sigma->0) = -383.53081605
--------------------------------------------------------------------------------------------------------
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 -57.5913 2 -57.4308 3 -57.9723 4 -57.6496 5 -57.5670
6 -58.0270 7 -93.0747 8 -93.5276 9 -93.0598 10 -92.7955
11 -92.7816 12 -93.1773 13 -93.5777 14 -93.1388 15 -92.8337
16 -92.8007 17 -79.3768 18 -79.7194 19 -80.4375 20 -80.2498
21 -79.4977 22 -79.8103 23 -80.5015 24 -80.2966 25 -71.9843
26 -72.2369 27 -72.2563 28 -71.9482 29 -72.1620 30 -72.3430
31 -41.7080 32 -41.6142 33 -43.4183 34 -41.2267 35 -41.1822
36 -41.2866 37 -41.7689 38 -41.8038 39 -41.7398 40 -44.7579
41 -44.6878 42 -39.7607 43 -39.7312 44 -39.6959 45 -39.7700
46 -39.7291 47 -39.8122 48 -42.9307 49 -42.9436 50 -42.9173
51 -42.9735 52 -41.7653 53 -41.6781 54 -43.5379 55 -41.3706
56 -41.3060 57 -41.4446 58 -41.8235 59 -41.8522 60 -41.7992
61 -44.8238 62 -44.7416 63 -39.9206 64 -39.8504 65 -39.8559
66 -39.8371 67 -39.7489 68 -39.8081 69 -42.9169 70 -42.9266
71 -43.0502 72 -43.0601
E-fermi : -5.1938 XC(G=0): -1.0387 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0642 2.00000
2 -25.0111 2.00000
3 -24.5141 2.00000
4 -24.4543 2.00000
5 -24.1531 2.00000
6 -24.0689 2.00000
7 -23.6442 2.00000
8 -23.5370 2.00000
9 -20.5265 2.00000
10 -20.5118 2.00000
11 -20.3428 2.00000
12 -20.3251 2.00000
13 -19.5573 2.00000
14 -19.5425 2.00000
15 -17.2963 2.00000
16 -17.2335 2.00000
17 -16.7991 2.00000
18 -16.7061 2.00000
19 -16.3914 2.00000
20 -16.2823 2.00000
21 -13.7141 2.00000
22 -13.5972 2.00000
23 -13.3720 2.00000
24 -13.2355 2.00000
25 -12.8123 2.00000
26 -12.7709 2.00000
27 -12.5628 2.00000
28 -12.5164 2.00000
29 -12.2684 2.00000
30 -12.1427 2.00000
31 -11.7063 2.00000
32 -11.6301 2.00000
33 -11.4550 2.00000
34 -11.3615 2.00000
35 -11.3188 2.00000
36 -11.3127 2.00000
37 -10.5640 2.00000
38 -10.5213 2.00000
39 -10.2448 2.00000
40 -10.1812 2.00000
41 -10.0078 2.00000
42 -9.9304 2.00000
43 -9.8545 2.00000
44 -9.7893 2.00000
45 -9.6607 2.00000
46 -9.6304 2.00000
47 -9.5593 2.00000
48 -9.4863 2.00000
49 -9.4581 2.00000
50 -9.3896 2.00000
51 -9.2722 2.00000
52 -9.1701 2.00000
53 -9.1599 2.00000
54 -9.0992 2.00000
55 -9.0859 2.00000
56 -8.9519 2.00000
57 -8.8005 2.00000
58 -8.7266 2.00000
59 -8.6494 2.00000
60 -8.6363 2.00000
61 -8.4758 2.00000
62 -8.4508 2.00000
63 -8.2270 2.00000
64 -8.1977 2.00000
65 -8.1034 2.00000
66 -8.0781 2.00000
67 -7.9327 2.00000
68 -7.9288 2.00000
69 -7.8578 2.00000
70 -7.7970 2.00000
71 -7.5350 2.00000
72 -7.4714 2.00000
73 -7.4306 2.00000
74 -7.3552 2.00000
75 -7.1990 2.00000
76 -7.1032 2.00000
77 -7.0774 2.00000
78 -7.0459 2.00000
79 -6.8771 2.00000
80 -6.8603 2.00000
81 -6.7684 2.00000
82 -6.7355 2.00000
83 -6.7068 2.00000
84 -6.5727 2.00000
85 -6.0999 2.00000
86 -6.0446 2.00000
87 -5.9612 2.00000
88 -5.9005 2.00001
89 -5.4034 2.05883
90 -5.4014 2.05723
91 -5.3513 1.97357
92 -5.3312 1.91036
93 -0.8347 -0.00000
94 -0.7695 -0.00000
95 -0.3734 -0.00000
96 -0.3477 -0.00000
97 -0.2081 -0.00000
98 -0.1103 -0.00000
99 -0.0661 -0.00000
100 -0.0436 -0.00000
101 0.1392 0.00000
102 0.2367 0.00000
103 0.2837 0.00000
104 0.3335 0.00000
105 0.3713 0.00000
106 0.4077 0.00000
107 0.5094 0.00000
108 0.5215 0.00000
109 0.5406 0.00000
110 0.5976 0.00000
111 0.6348 0.00000
112 0.6602 0.00000
113 0.6720 0.00000
114 0.6972 0.00000
115 0.7508 0.00000
116 0.7585 0.00000
117 0.7994 0.00000
118 0.8159 0.00000
119 0.8286 0.00000
120 0.8437 0.00000
121 0.9052 0.00000
122 0.9156 0.00000
123 0.9246 0.00000
124 1.0299 0.00000
125 1.0488 0.00000
126 1.0807 0.00000
127 1.0980 0.00000
128 1.1128 0.00000
129 1.1415 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 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.203 -0.039 0.015 0.031 -0.006
-3.071 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 5064.30867 3576.64064 5158.53007 590.88710 -452.62555 1365.63558
Hartree 7062.43996 5704.42604 7389.33560 492.41020 -379.62164 1322.82250
E(xc) -723.80107 -724.01651 -723.83727 0.27776 -0.29904 -0.11472
Local -14118.71238-11269.93131-14514.85227 -1075.38806 810.55094 -2690.28785
n-local -65.32804 -63.01950 -64.66380 0.04019 -0.26956 -1.22130
augment 10.97581 10.20573 10.07346 -0.35659 1.46946 -0.06091
Kinetic 2746.01442 2741.80887 2721.30424 -7.68178 20.74420 3.29096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3398923 -11.1232803 -11.3472162 0.1888300 -0.0511807 0.0642666
in kB -2.0187243 -1.9801631 -2.0200281 0.0336155 -0.0091112 0.0114407
external PRESSURE = -2.0063051 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
-----------------------------------------------------------------------------------------------
0.933E+02 -.311E+02 -.107E+03 -.921E+02 0.297E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 -.147E-03 0.118E-04 0.761E-05
0.522E+02 0.182E+03 0.272E+02 -.519E+02 -.179E+03 -.270E+02 -.312E+00 -.303E+01 -.276E+00 -.842E-04 -.122E-03 -.107E-03
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.243E+00 -.649E-04 0.288E-04 -.733E-05
-.123E+03 -.279E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.268E+01 -.171E+00 0.258E+01 -.225E-05 -.122E-03 0.143E-04
0.882E+02 -.526E+02 -.857E+02 -.853E+02 0.521E+02 0.844E+02 -.286E+01 0.553E+00 0.124E+01 0.210E-03 -.125E-03 0.915E-04
0.563E+02 -.147E+03 -.629E+02 -.541E+02 0.145E+03 0.616E+02 -.221E+01 0.166E+01 0.125E+01 0.810E-04 -.108E-03 0.685E-04
0.785E+02 0.546E+02 -.167E+01 -.807E+02 -.564E+02 0.999E-01 0.218E+01 0.182E+01 0.158E+01 -.391E-04 0.214E-04 -.647E-04
0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.258E+02 0.234E+02 0.155E+00 0.287E+01 -.163E+01 -.594E-04 -.220E-04 0.279E-05
-.316E+02 -.159E+03 0.261E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.244E+01 0.118E+01 -.403E-03 0.365E-03 -.276E-03
-.611E+02 0.938E+02 0.732E+02 0.627E+02 -.948E+02 -.740E+02 -.161E+01 0.101E+01 0.870E+00 0.731E-03 -.124E-03 -.159E-03
0.899E+01 0.161E+03 -.742E+02 -.918E+01 -.164E+03 0.756E+02 0.193E+00 0.217E+01 -.136E+01 0.154E-03 -.603E-03 0.185E-04
-.237E+02 -.478E+02 -.468E+02 0.220E+02 0.505E+02 0.471E+02 0.173E+01 -.278E+01 -.367E+00 0.180E-03 -.314E-03 0.126E-03
-.368E+02 -.868E+02 -.564E+02 0.348E+02 0.864E+02 0.590E+02 0.204E+01 0.411E+00 -.262E+01 -.387E-04 -.157E-03 0.594E-04
-.201E+03 0.101E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.197E+01 0.219E+01 0.149E+01 -.173E-03 -.174E-03 0.183E-03
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.182E+01 0.334E+00 0.161E+01 0.441E-03 -.148E-03 0.154E-03
0.830E+02 0.107E+03 -.975E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.197E+00 -.197E+01 0.456E-03 0.252E-04 -.650E-04
-.933E+02 -.649E+02 0.260E+03 0.129E+03 0.622E+02 -.270E+03 -.359E+02 0.274E+01 0.104E+02 -.153E-04 -.166E-04 -.265E-03
0.660E+02 -.554E+02 -.103E+03 -.729E+02 0.525E+02 0.121E+03 0.690E+01 0.296E+01 -.176E+02 -.498E-03 0.110E-03 -.169E-03
0.583E+02 -.111E+03 0.243E+03 -.246E+02 0.102E+03 -.241E+03 -.338E+02 0.888E+01 -.159E+01 -.736E-04 -.548E-04 -.839E-04
0.227E+03 -.228E+03 -.520E+02 -.211E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.845E+01 -.115E-03 -.409E-04 0.106E-03
-.201E+02 0.263E+02 0.288E+03 0.499E+01 -.552E+02 -.307E+03 0.151E+02 0.289E+02 0.186E+02 0.219E-03 -.204E-03 0.551E-04
-.193E+03 0.454E+02 -.832E+02 0.198E+03 -.435E+02 0.979E+02 -.540E+01 -.185E+01 -.148E+02 0.126E-04 -.510E-03 0.135E-03
-.800E+02 -.115E+03 0.249E+03 0.697E+02 0.824E+02 -.254E+03 0.104E+02 0.329E+02 0.562E+01 0.782E-04 -.140E-03 -.117E-04
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.157E+03 0.458E+01 -.263E+02 0.138E+02 0.235E+02 -.169E-03 -.160E-03 0.887E-04
-.184E+02 0.483E+02 -.604E+01 0.183E+02 -.499E+02 0.642E+01 0.889E-01 0.162E+01 -.386E+00 0.182E-03 -.173E-03 -.269E-03
0.901E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.311E+01 -.561E-04 0.110E-03 0.248E-03
-.130E+02 -.120E+03 0.601E+02 -.724E+00 0.121E+03 -.647E+02 0.137E+02 -.186E+00 0.462E+01 0.614E-03 0.163E-03 0.697E-05
-.286E+02 0.124E+03 0.346E+00 0.275E+02 -.124E+03 0.770E-01 0.107E+01 0.607E+00 -.422E+00 0.254E-03 -.167E-03 0.221E-03
-.602E+02 0.766E+02 -.208E+03 0.468E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.610E+01 -.875E-04 -.839E-04 -.281E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.113E+01 0.587E+01 -.272E-04 0.189E-03 0.189E-03
0.428E+02 0.277E+02 -.718E+02 -.444E+02 -.304E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.419E-04 0.745E-05 0.123E-04
0.788E+01 -.737E+02 -.427E+02 -.674E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.344E-04 0.961E-05 0.107E-04
0.441E+02 -.465E+02 0.772E+02 -.503E+02 0.499E+02 -.812E+02 0.613E+01 -.336E+01 0.394E+01 0.341E-04 -.219E-04 -.955E-05
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 -.235E-04 -.304E-04 -.271E-04
-.375E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.189E+01 0.196E+01 -.181E-04 -.419E-04 -.335E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.598E+02 -.443E+02 0.386E+01 0.171E+01 0.327E+01 -.187E-05 -.236E-04 -.185E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.263E-04 0.579E-05 -.158E-04
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.263E-04 0.432E-05 0.217E-04
0.191E+01 0.677E+02 0.277E+02 0.134E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 -.519E-05 -.696E-05 -.133E-04
0.632E+02 -.604E+02 0.931E+02 -.678E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.564E+01 -.112E-04 -.681E-05 -.196E-04
0.112E+03 0.355E+00 -.448E+02 -.119E+03 -.222E+01 0.481E+02 0.735E+01 0.187E+01 -.335E+01 -.501E-04 -.120E-04 0.354E-04
-.141E+02 -.343E+02 0.480E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.869E+00 0.286E+01 0.372E-05 0.573E-04 -.889E-04
0.640E+01 -.624E+02 -.269E+02 -.646E+01 0.649E+02 0.288E+02 0.611E-01 -.244E+01 -.189E+01 -.196E-04 0.103E-03 0.736E-05
-.168E+02 0.409E+02 -.856E+01 0.183E+02 -.431E+02 0.101E+02 -.148E+01 0.214E+01 -.159E+01 0.148E-03 -.738E-04 0.172E-04
-.893E+01 0.225E+02 0.551E+02 0.905E+01 -.232E+02 -.580E+02 -.114E+00 0.729E+00 0.299E+01 0.863E-04 -.395E-04 -.723E-04
0.246E+02 0.596E+02 -.143E+01 -.266E+02 -.617E+02 0.183E+00 0.194E+01 0.205E+01 0.125E+01 -.227E-04 -.121E-03 -.473E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.117E-03 -.104E-03 0.343E-04
0.849E+02 -.192E+02 -.259E+02 -.917E+02 0.214E+02 0.247E+02 0.675E+01 -.224E+01 0.112E+01 -.285E-03 0.995E-04 -.317E-05
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 0.134E-03 0.178E-03 0.226E-03
-.451E+02 -.385E+02 0.669E+02 0.498E+02 0.407E+02 -.718E+02 -.477E+01 -.215E+01 0.493E+01 0.953E-04 0.257E-04 -.266E-04
-.570E+01 -.538E+02 -.598E+02 0.687E+01 0.570E+02 0.662E+02 -.116E+01 -.320E+01 -.634E+01 0.978E-04 0.396E-04 0.383E-04
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.545E+00 -.992E-01 -.523E+01 -.337E-05 -.268E-04 0.317E-06
-.926E+02 0.163E+02 -.778E+01 0.975E+02 -.181E+02 0.693E+01 -.489E+01 0.181E+01 0.848E+00 -.238E-04 -.357E-04 -.274E-06
-.347E+02 -.623E+02 0.741E+02 0.377E+02 0.692E+02 -.770E+02 -.296E+01 -.689E+01 0.290E+01 0.362E-04 -.282E-05 -.840E-05
0.163E+02 -.338E+01 -.799E+02 -.163E+02 0.239E+01 0.852E+02 0.383E-01 0.990E+00 -.529E+01 0.458E-04 -.354E-04 0.282E-04
0.465E+02 0.254E+02 0.758E+01 -.497E+02 -.290E+02 -.991E+01 0.326E+01 0.364E+01 0.233E+01 0.704E-04 -.405E-04 0.270E-04
0.424E+02 -.632E+02 -.923E+01 -.446E+02 0.680E+02 0.845E+01 0.214E+01 -.481E+01 0.781E+00 0.409E-04 -.103E-04 0.247E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.166E+00 -.493E+01 0.213E+01 0.147E-04 -.175E-04 0.125E-04
0.470E+01 -.349E+02 -.734E+02 -.447E+01 0.355E+02 0.787E+02 -.233E+00 -.556E+00 -.532E+01 0.144E-04 -.206E-04 0.404E-04
0.626E+02 -.139E+02 -.388E+00 -.674E+02 0.116E+02 -.713E+00 0.474E+01 0.232E+01 0.110E+01 0.151E-04 -.284E-04 0.159E-04
-.345E+02 -.887E+02 0.866E+02 0.366E+02 0.950E+02 -.916E+02 -.201E+01 -.629E+01 0.504E+01 0.156E-04 0.295E-05 -.354E-04
-.367E+02 -.900E+02 -.713E+02 0.370E+02 0.960E+02 0.770E+02 -.346E+00 -.604E+01 -.570E+01 -.167E-04 0.235E-04 0.671E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.722E+00 0.158E+00 0.298E+01 -.179E-04 -.505E-04 0.587E-04
-.702E+02 0.255E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.845E+00 -.171E+01 -.777E-04 -.302E-04 -.142E-05
0.384E+02 0.423E+02 -.567E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.981E+00 0.116E-03 0.116E-04 0.817E-05
0.820E+01 0.470E+00 0.514E+02 -.874E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 0.770E-04 -.552E-04 0.811E-04
0.395E+02 -.357E+01 -.262E+02 -.418E+02 0.557E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 0.143E-03 -.519E-04 0.341E-05
0.195E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.389E+00 0.105E-03 0.772E-04 -.426E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.561E+02 -.133E+01 -.687E+01 -.166E+01 -.152E-04 -.114E-03 -.824E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.568E+01 0.414E+01 -.148E+01 -.885E-04 0.645E-04 -.985E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.980E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.161E-03 -.151E-04 0.198E-03
-.343E+02 0.828E+02 -.330E+02 0.362E+02 -.882E+02 0.373E+02 -.194E+01 0.539E+01 -.430E+01 -.615E-04 0.228E-03 -.110E-03
-----------------------------------------------------------------------------------------------
0.397E+02 -.588E+02 -.318E+02 0.142E-13 0.000E+00 0.433E-12 -.397E+02 0.587E+02 0.318E+02 0.194E-02 -.262E-02 0.232E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07618 10.58412 4.58442 -0.005985 0.000516 -0.009847
7.63383 7.97942 3.85285 0.001106 -0.006809 -0.000658
3.72774 9.15953 3.10380 0.001067 0.000016 0.001367
19.73044 12.73412 7.60519 -0.000020 0.008551 0.005433
16.83199 11.57826 7.62385 0.000302 0.000360 -0.003346
18.23182 15.47581 7.60295 0.001648 -0.006276 -0.005462
7.69301 9.84286 3.95668 0.000048 -0.000265 0.005370
4.67485 10.75307 3.36990 0.002941 -0.000748 0.000758
10.43755 10.82716 5.09816 0.004371 0.016860 -0.003734
13.11329 9.53857 5.11099 0.008775 -0.004655 0.004167
10.86867 8.48572 6.96482 -0.000134 -0.004590 -0.001553
18.54621 11.45640 6.88768 -0.004440 0.002073 0.002088
19.65961 14.46686 6.93150 0.000781 -0.005017 -0.004073
19.45648 8.40457 6.83375 -0.004936 -0.006606 0.003095
17.50792 6.37702 5.77676 -0.002769 0.003462 0.003323
17.35505 7.29244 8.70183 0.002319 -0.002043 -0.009897
8.07024 10.50449 2.48924 -0.002464 -0.003836 -0.011675
8.89392 10.24679 5.01999 0.001464 -0.002020 -0.003914
5.40900 11.26792 1.95464 -0.005400 0.004965 -0.007246
3.61537 11.97577 3.77623 -0.015582 -0.004165 0.011632
18.47915 11.62116 5.24266 -0.005392 -0.009178 0.008314
19.13994 9.96193 7.25272 -0.000788 0.011762 0.003362
19.53741 14.24925 5.27413 0.002066 0.002738 0.006593
21.08665 15.29649 7.16633 -0.000244 0.001702 -0.004915
11.48056 9.57050 5.72424 0.005041 0.004099 -0.004673
9.99327 9.24085 8.24558 0.010382 0.001972 0.009610
13.77374 11.13284 5.20458 0.014003 -0.012450 -0.036764
18.09523 7.36106 7.10452 -0.002097 -0.000790 0.001160
18.41001 7.66827 10.00643 -0.004979 0.013345 0.006724
18.55835 5.12268 5.21672 -0.009130 -0.009921 0.016255
5.72652 10.01205 5.46106 0.002493 0.002181 0.003733
6.31117 11.60120 4.94603 0.002272 -0.001244 -0.001938
7.30528 10.90891 2.02808 0.004216 -0.006118 0.004224
7.47912 7.51912 4.84029 -0.003001 0.000239 -0.001179
8.58556 7.59873 3.45145 -0.006047 -0.002159 0.000714
6.83038 7.63849 3.18219 -0.000868 -0.004038 0.000047
2.93231 9.28410 2.35294 0.000483 0.001816 0.000737
3.26139 8.80548 4.03675 -0.002544 0.001118 -0.000642
4.39936 8.36273 2.74969 -0.005245 0.000224 0.000955
4.85423 11.73248 1.30804 0.001655 -0.001878 0.004123
2.76289 11.72773 4.16567 0.017997 0.001196 -0.006883
10.92979 11.22870 3.75009 0.000020 -0.003605 0.010756
10.40272 12.00490 6.01434 -0.002954 -0.010504 -0.006494
13.83246 8.48817 5.89864 -0.003926 0.004374 -0.005214
13.17558 9.19175 3.65884 -0.000642 0.004081 0.005895
9.92459 7.50295 6.36002 0.000502 -0.001595 -0.002788
12.05264 7.80036 7.55349 0.001503 -0.000761 0.001647
9.04489 9.57022 8.08085 -0.009610 -0.001660 -0.004830
10.47274 9.85006 8.90526 -0.007421 -0.003848 -0.005982
14.45881 11.43154 4.51286 -0.014589 -0.007215 0.020859
13.94910 11.57664 6.10278 0.008235 0.006952 0.015291
19.60764 12.76447 8.70163 0.002548 0.004267 -0.002123
20.75274 12.35980 7.41771 0.002065 0.002058 -0.002425
18.84664 12.46848 4.91414 0.004789 0.004338 0.000638
16.83471 11.38047 8.70628 0.000427 0.000651 0.002037
16.16951 10.83920 7.14728 0.003878 -0.000546 0.004091
16.39810 12.57710 7.46025 0.001815 -0.004246 -0.000646
18.20931 16.48418 7.16235 -0.002783 0.010321 -0.003149
18.29428 15.58593 8.69709 0.003099 0.001586 -0.001557
17.26960 14.99264 7.37608 -0.002776 0.001829 -0.000497
19.77349 14.99897 4.70523 0.004469 -0.000568 -0.001289
21.09805 15.99509 7.83760 -0.001317 0.009457 0.009197
19.80146 8.30276 5.38246 0.003380 0.002043 -0.000043
20.63141 7.99548 7.65572 0.003202 -0.001142 0.003665
16.25442 5.73717 6.26943 0.001493 0.005616 0.000591
17.26322 7.23317 4.58258 -0.000227 0.005006 -0.001001
16.23760 8.27876 8.79504 -0.003235 -0.006562 0.001509
16.84051 5.90329 8.87639 0.002933 -0.007008 -0.000501
18.60762 8.64073 10.22858 -0.003857 -0.002153 -0.002336
19.22139 7.08768 10.20301 0.007967 -0.006751 0.002901
19.29575 5.34323 4.55184 0.005222 0.002292 -0.011018
18.84387 4.36522 5.83393 -0.007577 0.008905 -0.012570
-----------------------------------------------------------------------------------
total drift: -0.002653 -0.021967 -0.001731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5141519934 eV
energy without entropy= -383.5641441615 energy(sigma->0) = -383.53081605
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.959 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 728.120
User time (sec): 647.730
System time (sec): 80.391
Elapsed time (sec): 728.870
Maximum memory used (kb): 1303636.
Average memory used (kb): N/A
Minor page faults: 395547
Major page faults: 0
Voluntary context switches: 13196