iterations/neb0_image01_iter37_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:51:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 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 0.509- 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 1.49 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 1.66 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- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.578 0.364 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 0.297 0.512 0.334- 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 1.66
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.652 0.712 0.351- 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 0.556 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- 69 1.02 70 1.02 16 1.72
30 0.618 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 0.329- 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 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
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 0.503- 11 1.49
48 0.301 0.478 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 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 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 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 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)
0.202558950 0.529282840 0.305461190
0.254421680 0.398860440 0.256938290
0.124214120 0.458004060 0.206933900
0.657681240 0.636899970 0.507005630
0.561021050 0.578862660 0.508504320
0.607710680 0.773903690 0.506769610
0.256388980 0.492018770 0.263711000
0.155865370 0.537586020 0.224559920
0.347978470 0.541425480 0.339818810
0.437190740 0.476844850 0.340841360
0.362354450 0.424257270 0.464301030
0.618218710 0.572896640 0.459387580
0.655342150 0.723458590 0.461948630
0.648617870 0.420307150 0.455829690
0.583557620 0.318993250 0.385207520
0.578490330 0.364480070 0.580036980
0.268875290 0.524776720 0.165619490
0.296611900 0.512070200 0.334278000
0.180264900 0.563230300 0.130117400
0.120620780 0.598621990 0.252226500
0.616049930 0.581012290 0.349663750
0.638239360 0.498283010 0.483840870
0.651757650 0.712340120 0.351438010
0.702737600 0.765269470 0.477583340
0.382792170 0.478665020 0.381750160
0.333034390 0.461869030 0.549673400
0.459260230 0.556477040 0.347136360
0.603178470 0.368187830 0.473726340
0.613579980 0.383373050 0.667246850
0.618490440 0.256243900 0.347702900
0.190879840 0.500679440 0.363878810
0.210474420 0.580145300 0.329431540
0.243534420 0.545492810 0.134953130
0.249247030 0.375725340 0.322644980
0.286118910 0.379715550 0.230262400
0.227627810 0.381916770 0.212242210
0.097717520 0.464376020 0.156852160
0.108628460 0.440426390 0.269161600
0.146532060 0.418071150 0.183357040
0.161743680 0.586683220 0.087292350
0.092135800 0.586165360 0.277852780
0.364386930 0.561536070 0.250224520
0.346720190 0.600121520 0.400845530
0.461022310 0.424219700 0.393065510
0.439168190 0.459546950 0.244092530
0.330912740 0.375190310 0.423845580
0.401819890 0.389940300 0.503438230
0.301429150 0.478339110 0.538545240
0.348915490 0.492548930 0.593525200
0.482031740 0.571524620 0.301014130
0.465173530 0.578864090 0.406836180
0.653691670 0.638359690 0.580101640
0.691791470 0.618367110 0.494374090
0.628227330 0.623382800 0.327568750
0.560935610 0.569149930 0.580715680
0.538953470 0.541886020 0.476794320
0.546480760 0.628711580 0.497417810
0.606926360 0.824367920 0.477426260
0.609835210 0.779405630 0.579767580
0.575587620 0.749800400 0.491846490
0.659279120 0.750002030 0.313520780
0.703215220 0.799942560 0.522652120
0.660067130 0.415208480 0.359000000
0.687796020 0.399730220 0.510658270
0.541767370 0.287124630 0.417941280
0.575414580 0.361746280 0.305492000
0.541093540 0.413600200 0.586463990
0.561487860 0.294860860 0.591664020
0.620164520 0.432087750 0.681686420
0.640712220 0.354471410 0.680344400
0.642996830 0.267204540 0.303174680
0.627928360 0.218162340 0.388577070
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)
0.20255895 0.52928284 0.30546119
0.25442168 0.39886044 0.25693829
0.12421412 0.45800406 0.20693390
0.65768124 0.63689997 0.50700563
0.56102105 0.57886266 0.50850432
0.60771068 0.77390369 0.50676961
0.25638898 0.49201877 0.26371100
0.15586537 0.53758602 0.22455992
0.34797847 0.54142548 0.33981881
0.43719074 0.47684485 0.34084136
0.36235445 0.42425727 0.46430103
0.61821871 0.57289664 0.45938758
0.65534215 0.72345859 0.46194863
0.64861787 0.42030715 0.45582969
0.58355762 0.31899325 0.38520752
0.57849033 0.36448007 0.58003698
0.26887529 0.52477672 0.16561949
0.29661190 0.51207020 0.33427800
0.18026490 0.56323030 0.13011740
0.12062078 0.59862199 0.25222650
0.61604993 0.58101229 0.34966375
0.63823936 0.49828301 0.48384087
0.65175765 0.71234012 0.35143801
0.70273760 0.76526947 0.47758334
0.38279217 0.47866502 0.38175016
0.33303439 0.46186903 0.54967340
0.45926023 0.55647704 0.34713636
0.60317847 0.36818783 0.47372634
0.61357998 0.38337305 0.66724685
0.61849044 0.25624390 0.34770290
0.19087984 0.50067944 0.36387881
0.21047442 0.58014530 0.32943154
0.24353442 0.54549281 0.13495313
0.24924703 0.37572534 0.32264498
0.28611891 0.37971555 0.23026240
0.22762781 0.38191677 0.21224221
0.09771752 0.46437602 0.15685216
0.10862846 0.44042639 0.26916160
0.14653206 0.41807115 0.18335704
0.16174368 0.58668322 0.08729235
0.09213580 0.58616536 0.27785278
0.36438693 0.56153607 0.25022452
0.34672019 0.60012152 0.40084553
0.46102231 0.42421970 0.39306551
0.43916819 0.45954695 0.24409253
0.33091274 0.37519031 0.42384558
0.40181989 0.38994030 0.50343823
0.30142915 0.47833911 0.53854524
0.34891549 0.49254893 0.59352520
0.48203174 0.57152462 0.30101413
0.46517353 0.57886409 0.40683618
0.65369167 0.63835969 0.58010164
0.69179147 0.61836711 0.49437409
0.62822733 0.62338280 0.32756875
0.56093561 0.56914993 0.58071568
0.53895347 0.54188602 0.47679432
0.54648076 0.62871158 0.49741781
0.60692636 0.82436792 0.47742626
0.60983521 0.77940563 0.57976758
0.57558762 0.74980040 0.49184649
0.65927912 0.75000203 0.31352078
0.70321522 0.79994256 0.52265212
0.66006713 0.41520848 0.35900000
0.68779602 0.39973022 0.51065827
0.54176737 0.28712463 0.41794128
0.57541458 0.36174628 0.30549200
0.54109354 0.41360020 0.58646399
0.56148786 0.29486086 0.59166402
0.62016452 0.43208775 0.68168642
0.64071222 0.35447141 0.68034440
0.64299683 0.26720454 0.30317468
0.62792836 0.21816234 0.38857707
position of ions in cartesian coordinates (Angst):
6.07676850 10.58565680 4.58191785
7.63265040 7.97720880 3.85407435
3.72642360 9.16008120 3.10400850
19.73043720 12.73799940 7.60508445
16.83063150 11.57725320 7.62756480
18.23132040 15.47807380 7.60154415
7.69166940 9.84037540 3.95566500
4.67596110 10.75172040 3.36839880
10.43935410 10.82850960 5.09728215
13.11572220 9.53689700 5.11262040
10.87063350 8.48514540 6.96451545
18.54656130 11.45793280 6.89081370
19.66026450 14.46917180 6.92922945
19.45853610 8.40614300 6.83744535
17.50672860 6.37986500 5.77811280
17.35470990 7.28960140 8.70055470
8.06625870 10.49553440 2.48429235
8.89835700 10.24140400 5.01417000
5.40794700 11.26460600 1.95176100
3.61862340 11.97243980 3.78339750
18.48149790 11.62024580 5.24495625
19.14718080 9.96566020 7.25761305
19.55272950 14.24680240 5.27157015
21.08212800 15.30538940 7.16375010
11.48376510 9.57330040 5.72625240
9.99103170 9.23738060 8.24510100
13.77780690 11.12954080 5.20704540
18.09535410 7.36375660 7.10589510
18.40739940 7.66746100 10.00870275
18.55471320 5.12487800 5.21554350
5.72639520 10.01358880 5.45818215
6.31423260 11.60290600 4.94147310
7.30603260 10.90985620 2.02429695
7.47741090 7.51450680 4.83967470
8.58356730 7.59431100 3.45393600
6.82883430 7.63833540 3.18363315
2.93152560 9.28752040 2.35278240
3.25885380 8.80852780 4.03742400
4.39596180 8.36142300 2.75035560
4.85231040 11.73366440 1.30938525
2.76407400 11.72330720 4.16779170
10.93160790 11.23072140 3.75336780
10.40160570 12.00243040 6.01268295
13.83066930 8.48439400 5.89598265
13.17504570 9.19093900 3.66138795
9.92738220 7.50380620 6.35768370
12.05459670 7.79880600 7.55157345
9.04287450 9.56678220 8.07817860
10.46746470 9.85097860 8.90287800
14.46095220 11.43049240 4.51521195
13.95520590 11.57728180 6.10254270
19.61075010 12.76719380 8.70152460
20.75374410 12.36734220 7.41561135
18.84681990 12.46765600 4.91353125
16.82806830 11.38299860 8.71073520
16.16860410 10.83772040 7.15191480
16.39442280 12.57423160 7.46126715
18.20779080 16.48735840 7.16139390
18.29505630 15.58811260 8.69651370
17.26762860 14.99600800 7.37769735
19.77837360 15.00004060 4.70281170
21.09645660 15.99885120 7.83978180
19.80201390 8.30416960 5.38500000
20.63388060 7.99460440 7.65987405
16.25302110 5.74249260 6.26911920
17.26243740 7.23492560 4.58238000
16.23280620 8.27200400 8.79695985
16.84463580 5.89721720 8.87496030
18.60493560 8.64175500 10.22529630
19.22136660 7.08942820 10.20516600
19.28990490 5.34409080 4.54762020
18.83785080 4.36324680 5.82865605
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 1422 (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) : 0.1447237E+04 (-0.4419244E+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 = 13795.71927218
-Hartree energ DENC = -19314.49075489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71365609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02280016
eigenvalues EBANDS = -1103.57839698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.23652874 eV
energy without entropy = 1447.21372858 energy(sigma->0) = 1447.22892869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219365E+04 (-0.1142279E+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 = 13795.71927218
-Hartree energ DENC = -19314.49075489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71365609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01823652
eigenvalues EBANDS = -2322.93926749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.87109460 eV
energy without entropy = 227.85285808 energy(sigma->0) = 227.86501576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5907158E+03 (-0.5873251E+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 = 13795.71927218
-Hartree energ DENC = -19314.49075489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71365609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02895833
eigenvalues EBANDS = -2913.66580178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84471789 eV
energy without entropy = -362.87367622 energy(sigma->0) = -362.85437067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7066391E+02 (-0.7039405E+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 = 13795.71927218
-Hartree energ DENC = -19314.49075489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71365609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03906123
eigenvalues EBANDS = -2984.33981715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50863036 eV
energy without entropy = -433.54769159 energy(sigma->0) = -433.52165077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1585056E+01 (-0.1582712E+01)
number of electron 184.0000054 magnetization
augmentation part 8.2860087 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -19314.49075489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71365609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932655
eigenvalues EBANDS = -2985.92513830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09368618 eV
energy without entropy = -435.13301273 energy(sigma->0) = -435.10679503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599380E+02 (-0.1480027E+02)
number of electron 184.0000040 magnetization
augmentation part 6.3929116 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -19743.36499410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03141275
PAW double counting = 10121.39574144 -9975.90368200
entropy T*S EENTRO = 0.04671515
eigenvalues EBANDS = -2531.26605978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09988876 eV
energy without entropy = -389.14660391 energy(sigma->0) = -389.11546047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3477198E+01 (-0.1340070E+01)
number of electron 184.0000037 magnetization
augmentation part 6.0995120 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -19886.22293708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26018300
PAW double counting = 15015.17912364 -14870.40981609
entropy T*S EENTRO = 0.02966457
eigenvalues EBANDS = -2392.41988651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62269069 eV
energy without entropy = -385.65235526 energy(sigma->0) = -385.63257888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1473779E+01 (-0.2079177E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1966411 magnetization
Broyden mixing:
rms(total) = 0.43035E+00 rms(broyden)= 0.43028E+00
rms(prec ) = 0.44985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.2783 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -19959.30465749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24784637
PAW double counting = 17231.41821218 -17086.85755303
entropy T*S EENTRO = 0.04045393
eigenvalues EBANDS = -2321.65419171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14891196 eV
energy without entropy = -384.18936589 energy(sigma->0) = -384.16239660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5461520E+00 (-0.1551631E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1678629 magnetization
Broyden mixing:
rms(total) = 0.13418E+00 rms(broyden)= 0.13402E+00
rms(prec ) = 0.15326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.2920 1.0779 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20042.35803548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46525755
PAW double counting = 18914.82525331 -18770.57396116
entropy T*S EENTRO = 0.02609790
eigenvalues EBANDS = -2241.94834982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60275993 eV
energy without entropy = -383.62885783 energy(sigma->0) = -383.61145923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5949881E-01 (-0.3849859E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1597016 magnetization
Broyden mixing:
rms(total) = 0.10318E+00 rms(broyden)= 0.10299E+00
rms(prec ) = 0.11984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.3098 1.1015 1.0154 0.7578 0.7578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20058.57345163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87884423
PAW double counting = 18970.47178429 -18826.18944768
entropy T*S EENTRO = 0.03166403
eigenvalues EBANDS = -2226.12363213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54326112 eV
energy without entropy = -383.57492515 energy(sigma->0) = -383.55381580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3160389E-01 (-0.1658788E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1555025 magnetization
Broyden mixing:
rms(total) = 0.91294E-01 rms(broyden)= 0.91129E-01
rms(prec ) = 0.10862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.2500 1.3227 1.1061 1.1061 0.9192 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20067.48397726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08146667
PAW double counting = 18993.71351860 -18849.40699988
entropy T*S EENTRO = 0.04238531
eigenvalues EBANDS = -2217.41902845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51165723 eV
energy without entropy = -383.55404254 energy(sigma->0) = -383.52578567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1610503E-01 (-0.2275535E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1586835 magnetization
Broyden mixing:
rms(total) = 0.91360E-01 rms(broyden)= 0.91106E-01
rms(prec ) = 0.10461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.0396 1.9218 1.0654 1.0654 0.7458 0.7458 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20082.63513826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31504928
PAW double counting = 18977.36721625 -18833.00141512
entropy T*S EENTRO = 0.04342357
eigenvalues EBANDS = -2202.54566570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49555220 eV
energy without entropy = -383.53897576 energy(sigma->0) = -383.51002672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1624154E-01 (-0.1817149E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1541713 magnetization
Broyden mixing:
rms(total) = 0.73356E-01 rms(broyden)= 0.73063E-01
rms(prec ) = 0.86194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
2.1599 2.1599 1.0839 1.0839 0.8038 0.8038 0.4176 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20092.42216890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49481161
PAW double counting = 18967.92087681 -18823.53197439
entropy T*S EENTRO = 0.04565680
eigenvalues EBANDS = -2192.94749037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47931066 eV
energy without entropy = -383.52496746 energy(sigma->0) = -383.49452959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1419841E-01 (-0.7126653E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1527440 magnetization
Broyden mixing:
rms(total) = 0.45043E-01 rms(broyden)= 0.44892E-01
rms(prec ) = 0.55277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
2.5790 2.5790 1.0932 1.0932 0.9365 0.9365 0.8283 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20104.32653236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69487237
PAW double counting = 18962.09175437 -18817.67653985
entropy T*S EENTRO = 0.04443048
eigenvalues EBANDS = -2181.25407505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46511225 eV
energy without entropy = -383.50954273 energy(sigma->0) = -383.47992241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2455903E-02 (-0.1470090E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1501167 magnetization
Broyden mixing:
rms(total) = 0.37142E-01 rms(broyden)= 0.36965E-01
rms(prec ) = 0.44117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.8062 2.6699 1.1271 1.1271 1.0332 0.9103 0.9103 0.4613 0.4444 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20121.18720908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94059263
PAW double counting = 18942.13079154 -18797.68211350
entropy T*S EENTRO = 0.04535919
eigenvalues EBANDS = -2164.67105490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46265635 eV
energy without entropy = -383.50801554 energy(sigma->0) = -383.47777608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3318131E-02 (-0.1595829E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1496725 magnetization
Broyden mixing:
rms(total) = 0.20389E-01 rms(broyden)= 0.20330E-01
rms(prec ) = 0.26132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
3.2834 2.5361 0.9498 0.9498 1.1331 1.1331 1.0393 0.6838 0.6478 0.4253
0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20128.06274202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01829984
PAW double counting = 18929.48039272 -18785.02465436
entropy T*S EENTRO = 0.04644744
eigenvalues EBANDS = -2157.88469588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46597448 eV
energy without entropy = -383.51242192 energy(sigma->0) = -383.48145696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6725269E-02 (-0.3101506E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1485959 magnetization
Broyden mixing:
rms(total) = 0.16962E-01 rms(broyden)= 0.16933E-01
rms(prec ) = 0.21228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
3.5253 2.5073 1.2592 1.1891 1.1891 1.0197 1.0197 0.8055 0.8055 0.4530
0.4530 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20134.91903066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07870127
PAW double counting = 18915.52002692 -18771.05824173
entropy T*S EENTRO = 0.04869445
eigenvalues EBANDS = -2151.10382778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47269975 eV
energy without entropy = -383.52139420 energy(sigma->0) = -383.48893123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8306923E-02 (-0.3111160E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1477250 magnetization
Broyden mixing:
rms(total) = 0.12766E-01 rms(broyden)= 0.12728E-01
rms(prec ) = 0.16190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
3.6131 2.5386 1.3572 1.3572 1.0721 1.0721 0.9776 0.9776 0.7841 0.7841
0.4497 0.4497 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20140.57540458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11682608
PAW double counting = 18908.97110276 -18764.50901141
entropy T*S EENTRO = 0.05096159
eigenvalues EBANDS = -2145.49645890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48100667 eV
energy without entropy = -383.53196827 energy(sigma->0) = -383.49799387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8329879E-02 (-0.6065551E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1480873 magnetization
Broyden mixing:
rms(total) = 0.19042E-01 rms(broyden)= 0.18998E-01
rms(prec ) = 0.20828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
3.9420 2.5357 1.5645 1.5645 1.0454 1.0454 0.9771 0.9771 0.8239 0.8239
0.4859 0.4426 0.4426 0.3990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20144.01246942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12089112
PAW double counting = 18905.83575293 -18761.37225219
entropy T*S EENTRO = 0.04924627
eigenvalues EBANDS = -2142.07148304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48933655 eV
energy without entropy = -383.53858282 energy(sigma->0) = -383.50575197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3503032E-02 (-0.1527089E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1483731 magnetization
Broyden mixing:
rms(total) = 0.19252E-01 rms(broyden)= 0.19249E-01
rms(prec ) = 0.20771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
4.2431 2.5294 1.8833 1.2766 1.0686 1.0686 0.9064 0.9064 0.8103 0.8103
0.6698 0.6698 0.4420 0.4420 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20146.40742063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13367668
PAW double counting = 18904.53710072 -18760.07216382
entropy T*S EENTRO = 0.04923859
eigenvalues EBANDS = -2139.69424890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49283958 eV
energy without entropy = -383.54207817 energy(sigma->0) = -383.50925245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8660846E-03 (-0.8070623E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1482804 magnetization
Broyden mixing:
rms(total) = 0.12988E-01 rms(broyden)= 0.12962E-01
rms(prec ) = 0.14526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
5.1837 2.7903 2.4304 1.4595 1.1227 1.1227 1.1170 1.1170 0.8739 0.8739
0.6830 0.6830 0.6735 0.4514 0.4514 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20147.50118335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14318804
PAW double counting = 18903.72661981 -18759.26132107
entropy T*S EENTRO = 0.05023359
eigenvalues EBANDS = -2138.61222047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49370567 eV
energy without entropy = -383.54393926 energy(sigma->0) = -383.51045020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9042624E-02 (-0.1579424E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1476693 magnetization
Broyden mixing:
rms(total) = 0.12323E-01 rms(broyden)= 0.12290E-01
rms(prec ) = 0.13699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
5.6622 2.7301 2.3855 1.2963 1.1923 1.1923 1.0545 1.0545 1.0310 1.0310
0.6475 0.6475 0.6688 0.6688 0.4465 0.4517 0.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20150.36811866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14651501
PAW double counting = 18910.78286117 -18766.31775931
entropy T*S EENTRO = 0.04919906
eigenvalues EBANDS = -2135.75642335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50274829 eV
energy without entropy = -383.55194735 energy(sigma->0) = -383.51914798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1112438E-02 (-0.2040004E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1478231 magnetization
Broyden mixing:
rms(total) = 0.61055E-02 rms(broyden)= 0.60993E-02
rms(prec ) = 0.68389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
6.1103 2.9460 2.3835 1.2941 1.2941 1.2760 1.1170 1.1170 1.1148 1.1148
0.6274 0.6274 0.7473 0.7473 0.7024 0.4521 0.4521 0.4470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20150.91650452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14881740
PAW double counting = 18909.51701512 -18765.05090443
entropy T*S EENTRO = 0.04959784
eigenvalues EBANDS = -2135.21285993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50386073 eV
energy without entropy = -383.55345858 energy(sigma->0) = -383.52039335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3612589E-02 (-0.1967761E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1477831 magnetization
Broyden mixing:
rms(total) = 0.31235E-02 rms(broyden)= 0.31052E-02
rms(prec ) = 0.35579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
6.6653 3.0290 2.1267 2.1267 1.3783 1.3783 1.1760 1.1760 1.0581 1.0581
0.9682 0.8198 0.6372 0.6372 0.6761 0.6761 0.4464 0.4518 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20151.64099658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14603374
PAW double counting = 18910.71964089 -18766.25304949
entropy T*S EENTRO = 0.04987146
eigenvalues EBANDS = -2134.48995111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50747332 eV
energy without entropy = -383.55734478 energy(sigma->0) = -383.52409714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2892040E-02 (-0.2266789E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1479355 magnetization
Broyden mixing:
rms(total) = 0.43473E-02 rms(broyden)= 0.43360E-02
rms(prec ) = 0.48350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
7.4046 3.4086 2.2235 2.2235 1.2377 1.2377 1.1833 1.1833 1.0385 1.0385
1.0403 1.0403 0.6376 0.6376 0.8011 0.7098 0.7098 0.4519 0.4519 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.08523475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14189269
PAW double counting = 18910.63097604 -18766.16320980
entropy T*S EENTRO = 0.05015354
eigenvalues EBANDS = -2134.04592085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51036536 eV
energy without entropy = -383.56051890 energy(sigma->0) = -383.52708321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1324949E-02 (-0.6721576E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1477710 magnetization
Broyden mixing:
rms(total) = 0.16799E-02 rms(broyden)= 0.16682E-02
rms(prec ) = 0.18802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
7.5102 3.6090 2.2472 2.0615 2.0615 1.2289 1.2289 0.9582 0.9582 1.0276
1.0276 1.0320 1.0320 0.6434 0.6434 0.8082 0.7027 0.7027 0.4518 0.4518
0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.31906915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14030280
PAW double counting = 18911.29604703 -18766.82864486
entropy T*S EENTRO = 0.05007959
eigenvalues EBANDS = -2133.81138350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51169031 eV
energy without entropy = -383.56176990 energy(sigma->0) = -383.52838351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7636370E-03 (-0.3843176E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1477401 magnetization
Broyden mixing:
rms(total) = 0.15783E-02 rms(broyden)= 0.15765E-02
rms(prec ) = 0.18100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
7.7526 4.2369 2.3721 2.3721 1.3681 1.3681 1.3582 1.3582 1.2073 1.2073
1.1202 0.9288 0.9288 0.6411 0.6411 0.8092 0.8092 0.7121 0.7121 0.4518
0.4518 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.36604993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13919726
PAW double counting = 18911.76829865 -18767.30111906
entropy T*S EENTRO = 0.05004723
eigenvalues EBANDS = -2133.76380587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51245394 eV
energy without entropy = -383.56250117 energy(sigma->0) = -383.52913635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6536598E-03 (-0.3652843E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1477748 magnetization
Broyden mixing:
rms(total) = 0.92540E-03 rms(broyden)= 0.92111E-03
rms(prec ) = 0.10244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
8.0872 4.5807 2.3821 2.3821 1.7078 1.7078 1.2360 1.2360 1.1566 1.1566
0.9172 0.9172 0.6415 0.6415 0.9344 0.9344 0.9293 0.7084 0.7084 0.7751
0.4518 0.4518 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.40775234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13719794
PAW double counting = 18912.36034015 -18767.89325545
entropy T*S EENTRO = 0.04995030
eigenvalues EBANDS = -2133.72056598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51310760 eV
energy without entropy = -383.56305790 energy(sigma->0) = -383.52975770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2326378E-03 (-0.9975354E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1477177 magnetization
Broyden mixing:
rms(total) = 0.96028E-03 rms(broyden)= 0.95722E-03
rms(prec ) = 0.10556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
8.2229 4.7406 2.4834 2.4834 1.8716 1.5421 1.2954 1.2954 1.2311 1.2311
0.9063 0.9063 0.9431 0.9431 0.6406 0.6406 0.9575 0.7040 0.7040 0.7512
0.7512 0.4518 0.4518 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.44915768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13707866
PAW double counting = 18912.38786174 -18767.92086223
entropy T*S EENTRO = 0.04989653
eigenvalues EBANDS = -2133.67913504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51334024 eV
energy without entropy = -383.56323677 energy(sigma->0) = -383.52997242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9216073E-04 (-0.2937512E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1477156 magnetization
Broyden mixing:
rms(total) = 0.64118E-03 rms(broyden)= 0.64084E-03
rms(prec ) = 0.70251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
8.2727 5.1209 2.5379 2.5379 1.9735 1.9735 1.3238 1.3238 1.1398 1.1398
1.0884 1.0884 1.0213 1.0213 0.8834 0.8834 0.6411 0.6411 0.8118 0.8118
0.7057 0.7057 0.4518 0.4518 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.46028482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13702250
PAW double counting = 18912.25206831 -18767.78504265
entropy T*S EENTRO = 0.04992995
eigenvalues EBANDS = -2133.66810348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51343240 eV
energy without entropy = -383.56336235 energy(sigma->0) = -383.53007572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1068353E-03 (-0.7160008E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1476963 magnetization
Broyden mixing:
rms(total) = 0.59781E-03 rms(broyden)= 0.59542E-03
rms(prec ) = 0.65074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
8.4529 5.6080 2.6374 2.6374 2.2266 2.2266 1.4200 1.4200 1.0782 1.0782
1.0795 1.0795 1.0777 1.0777 0.9027 0.9027 0.6410 0.6410 0.9096 0.7063
0.7063 0.4518 0.4518 0.4465 0.7356 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.47016621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13705791
PAW double counting = 18912.18197275 -18767.71499968
entropy T*S EENTRO = 0.04998616
eigenvalues EBANDS = -2133.65836794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51353924 eV
energy without entropy = -383.56352539 energy(sigma->0) = -383.53020129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6235928E-04 (-0.2492560E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1476958 magnetization
Broyden mixing:
rms(total) = 0.30015E-03 rms(broyden)= 0.29974E-03
rms(prec ) = 0.32583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
8.5211 5.8038 2.9244 2.5450 2.2753 2.2753 1.3634 1.3634 1.2185 1.2185
1.0117 1.0117 1.1567 0.9621 0.9621 0.6410 0.6410 0.9056 0.9056 0.8469
0.8068 0.8068 0.7050 0.7050 0.4518 0.4518 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.47770414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13689210
PAW double counting = 18912.04871568 -18767.58173024
entropy T*S EENTRO = 0.04995650
eigenvalues EBANDS = -2133.65070929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51360160 eV
energy without entropy = -383.56355810 energy(sigma->0) = -383.53025376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2345596E-04 (-0.1403811E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1477057 magnetization
Broyden mixing:
rms(total) = 0.16741E-03 rms(broyden)= 0.16630E-03
rms(prec ) = 0.18288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
8.5313 6.0163 3.0020 2.5734 2.3960 2.3960 1.4607 1.4607 1.1279 1.1279
1.1665 1.1665 1.1554 1.0396 1.0396 0.9114 0.9114 0.6410 0.6410 0.8688
0.8688 0.7073 0.7073 0.7828 0.7828 0.4518 0.4518 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.48388309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13686937
PAW double counting = 18911.91418317 -18767.44715146
entropy T*S EENTRO = 0.04995346
eigenvalues EBANDS = -2133.64457429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51362505 eV
energy without entropy = -383.56357851 energy(sigma->0) = -383.53027621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2247639E-04 (-0.7658506E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1477088 magnetization
Broyden mixing:
rms(total) = 0.13281E-03 rms(broyden)= 0.13250E-03
rms(prec ) = 0.14648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6207
8.7358 6.2294 3.6618 2.5355 2.1519 1.9452 1.9452 1.4366 1.4366 1.2250
1.2250 1.2398 0.9562 0.9562 1.0392 1.0392 0.6411 0.6411 0.9143 0.9143
0.4518 0.4518 0.4465 0.7073 0.7073 0.9819 0.7764 0.7764 0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.49183328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13692825
PAW double counting = 18911.87420556 -18767.40718427
entropy T*S EENTRO = 0.04994865
eigenvalues EBANDS = -2133.63669021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51364753 eV
energy without entropy = -383.56359618 energy(sigma->0) = -383.53029708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1138622E-04 (-0.5178960E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1477139 magnetization
Broyden mixing:
rms(total) = 0.11694E-03 rms(broyden)= 0.11682E-03
rms(prec ) = 0.13054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
8.7734 6.4423 3.9570 2.4487 2.2987 2.2987 2.2015 1.5189 1.5189 1.1708
1.1708 1.1817 1.1817 0.9924 0.9924 0.6410 0.6410 0.9056 0.9056 0.4518
0.4518 0.4465 0.9475 0.9475 0.7070 0.7070 0.9118 0.9118 0.7845 0.7845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.49753271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13695690
PAW double counting = 18911.83030195 -18767.36326664
entropy T*S EENTRO = 0.04995304
eigenvalues EBANDS = -2133.63104924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51365892 eV
energy without entropy = -383.56361196 energy(sigma->0) = -383.53030993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8433233E-05 (-0.3651730E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1477139 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.71927218
-Hartree energ DENC = -20152.50050276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13701508
PAW double counting = 18911.82440756 -18767.35736469
entropy T*S EENTRO = 0.04996403
eigenvalues EBANDS = -2133.62816435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51366735 eV
energy without entropy = -383.56363138 energy(sigma->0) = -383.53032203
--------------------------------------------------------------------------------------------------------
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 -57.5931 2 -57.4232 3 -57.9746 4 -57.6470 5 -57.5750
6 -58.0270 7 -93.0736 8 -93.5259 9 -93.0569 10 -92.7894
11 -92.7826 12 -93.1859 13 -93.5730 14 -93.1446 15 -92.8335
16 -92.8016 17 -79.3733 18 -79.7153 19 -80.4435 20 -80.2510
21 -79.4997 22 -79.8058 23 -80.4986 24 -80.2901 25 -71.9805
26 -72.2366 27 -72.2569 28 -71.9512 29 -72.1607 30 -72.3417
31 -41.7125 32 -41.6202 33 -43.4183 34 -41.2248 35 -41.1802
36 -41.2845 37 -41.7721 38 -41.8059 39 -41.7419 40 -44.7654
41 -44.6897 42 -39.7804 43 -39.7533 44 -39.7093 45 -39.7726
46 -39.7298 47 -39.8173 48 -42.9287 49 -42.9417 50 -42.9222
51 -42.9780 52 -41.7653 53 -41.6760 54 -43.5379 55 -41.3742
56 -41.3129 57 -41.4515 58 -41.8136 59 -41.8463 60 -41.7932
61 -44.8185 62 -44.7400 63 -39.9155 64 -39.8483 65 -39.8648
66 -39.8292 67 -39.7420 68 -39.8000 69 -42.9076 70 -42.9171
71 -43.0477 72 -43.0588
E-fermi : -5.1944 XC(G=0): -1.0393 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0625 2.00000
2 -25.0166 2.00000
3 -24.5083 2.00000
4 -24.4598 2.00000
5 -24.1473 2.00000
6 -24.0615 2.00000
7 -23.6382 2.00000
8 -23.5312 2.00000
9 -20.5234 2.00000
10 -20.5130 2.00000
11 -20.3366 2.00000
12 -20.3274 2.00000
13 -19.5604 2.00000
14 -19.5382 2.00000
15 -17.2913 2.00000
16 -17.2373 2.00000
17 -16.7969 2.00000
18 -16.7087 2.00000
19 -16.3955 2.00000
20 -16.2844 2.00000
21 -13.7146 2.00000
22 -13.5997 2.00000
23 -13.3716 2.00000
24 -13.2404 2.00000
25 -12.8133 2.00000
26 -12.7667 2.00000
27 -12.5604 2.00000
28 -12.5228 2.00000
29 -12.2711 2.00000
30 -12.1503 2.00000
31 -11.7049 2.00000
32 -11.6355 2.00000
33 -11.4563 2.00000
34 -11.3527 2.00000
35 -11.3077 2.00000
36 -11.3040 2.00000
37 -10.5603 2.00000
38 -10.5253 2.00000
39 -10.2422 2.00000
40 -10.1871 2.00000
41 -10.0012 2.00000
42 -9.9358 2.00000
43 -9.8486 2.00000
44 -9.7934 2.00000
45 -9.6578 2.00000
46 -9.6263 2.00000
47 -9.5619 2.00000
48 -9.4907 2.00000
49 -9.4595 2.00000
50 -9.3906 2.00000
51 -9.2695 2.00000
52 -9.1695 2.00000
53 -9.1575 2.00000
54 -9.0976 2.00000
55 -9.0836 2.00000
56 -8.9539 2.00000
57 -8.7968 2.00000
58 -8.7301 2.00000
59 -8.6488 2.00000
60 -8.6326 2.00000
61 -8.4784 2.00000
62 -8.4538 2.00000
63 -8.2276 2.00000
64 -8.1974 2.00000
65 -8.0947 2.00000
66 -8.0831 2.00000
67 -7.9336 2.00000
68 -7.9260 2.00000
69 -7.8454 2.00000
70 -7.8031 2.00000
71 -7.5378 2.00000
72 -7.4715 2.00000
73 -7.4333 2.00000
74 -7.3551 2.00000
75 -7.1950 2.00000
76 -7.1023 2.00000
77 -7.0788 2.00000
78 -7.0384 2.00000
79 -6.8781 2.00000
80 -6.8618 2.00000
81 -6.7694 2.00000
82 -6.7392 2.00000
83 -6.7041 2.00000
84 -6.5722 2.00000
85 -6.0982 2.00000
86 -6.0477 2.00000
87 -5.9615 2.00000
88 -5.9030 2.00001
89 -5.4039 2.05878
90 -5.4006 2.05611
91 -5.3528 1.97615
92 -5.3313 1.90895
93 -0.8331 -0.00000
94 -0.7713 -0.00000
95 -0.3730 -0.00000
96 -0.3481 -0.00000
97 -0.2080 -0.00000
98 -0.1100 -0.00000
99 -0.0658 -0.00000
100 -0.0444 -0.00000
101 0.1389 0.00000
102 0.2374 0.00000
103 0.2839 0.00000
104 0.3320 0.00000
105 0.3715 0.00000
106 0.4078 0.00000
107 0.5093 0.00000
108 0.5221 0.00000
109 0.5404 0.00000
110 0.5967 0.00000
111 0.6333 0.00000
112 0.6597 0.00000
113 0.6726 0.00000
114 0.6952 0.00000
115 0.7501 0.00000
116 0.7585 0.00000
117 0.7997 0.00000
118 0.8138 0.00000
119 0.8288 0.00000
120 0.8419 0.00000
121 0.9044 0.00000
122 0.9159 0.00000
123 0.9245 0.00000
124 1.0303 0.00000
125 1.0479 0.00000
126 1.0803 0.00000
127 1.0967 0.00000
128 1.1130 0.00000
129 1.1416 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -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 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.436 -0.010 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.255 -3.074 0.100 0.201 -0.039 0.015 0.031 -0.006
-3.074 1.330 -0.075 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.201 -0.159 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.039 0.036 -0.004 0.001 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 5061.97104 3575.16423 5158.57113 594.06517 -450.85093 1361.89437
Hartree 7061.23429 5701.90502 7389.35730 495.28302 -378.13553 1320.05762
E(xc) -723.80977 -724.01220 -723.84584 0.27441 -0.30191 -0.11308
Local -14115.57366-11265.44479-14515.00213 -1081.64665 807.17148 -2683.83784
n-local -65.35815 -63.04393 -64.61088 0.08937 -0.24472 -1.32875
augment 11.00515 10.18684 10.07354 -0.33651 1.47240 -0.05052
Kinetic 2746.39582 2741.31844 2721.44638 -7.50650 20.84787 3.45872
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3725331 -11.1636539 -11.2477466 0.2223093 -0.0413364 0.0805219
in kB -2.0245350 -1.9873504 -2.0023205 0.0395754 -0.0073587 0.0143345
external PRESSURE = -2.0047353 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
-----------------------------------------------------------------------------------------------
0.927E+02 -.315E+02 -.107E+03 -.916E+02 0.302E+02 0.104E+03 -.112E+01 0.133E+01 0.328E+01 0.246E-03 -.326E-04 0.106E-03
0.522E+02 0.182E+03 0.269E+02 -.519E+02 -.179E+03 -.266E+02 -.335E+00 -.305E+01 -.281E+00 0.280E-03 0.915E-04 0.115E-03
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.167E+01 -.256E+01 -.245E+00 0.139E-03 0.191E-04 0.289E-04
-.122E+03 -.281E+02 -.105E+03 0.120E+03 0.282E+02 0.102E+03 0.270E+01 -.162E+00 0.258E+01 -.890E-04 0.174E-03 -.613E-04
0.875E+02 -.525E+02 -.857E+02 -.846E+02 0.519E+02 0.845E+02 -.288E+01 0.564E+00 0.122E+01 -.520E-03 0.287E-03 -.223E-03
0.564E+02 -.147E+03 -.624E+02 -.542E+02 0.145E+03 0.612E+02 -.223E+01 0.168E+01 0.126E+01 -.155E-03 -.809E-04 0.319E-04
0.785E+02 0.540E+02 -.230E+01 -.807E+02 -.559E+02 0.709E+00 0.223E+01 0.186E+01 0.158E+01 0.278E-03 -.427E-04 0.128E-03
0.112E+03 0.229E+02 -.212E+02 -.112E+03 -.257E+02 0.228E+02 0.155E+00 0.286E+01 -.168E+01 0.155E-03 0.129E-04 0.693E-04
-.313E+02 -.159E+03 0.259E+02 0.330E+02 0.162E+03 -.271E+02 -.166E+01 -.256E+01 0.121E+01 0.739E-03 -.433E-03 0.320E-03
-.610E+02 0.938E+02 0.732E+02 0.626E+02 -.949E+02 -.741E+02 -.159E+01 0.107E+01 0.868E+00 -.581E-03 0.693E-03 0.232E-03
0.886E+01 0.161E+03 -.743E+02 -.908E+01 -.163E+03 0.756E+02 0.209E+00 0.222E+01 -.133E+01 0.455E-04 0.696E-03 -.261E-03
-.229E+02 -.478E+02 -.470E+02 0.212E+02 0.506E+02 0.473E+02 0.165E+01 -.279E+01 -.356E+00 -.246E-03 0.427E-03 -.202E-03
-.357E+02 -.866E+02 -.561E+02 0.337E+02 0.862E+02 0.588E+02 0.196E+01 0.429E+00 -.263E+01 -.814E-04 0.132E-04 -.276E-04
-.201E+03 0.100E+03 0.498E+02 0.203E+03 -.103E+03 -.513E+02 -.197E+01 0.222E+01 0.153E+01 0.462E-03 0.412E-03 -.587E-03
0.596E+02 0.954E+02 0.860E+02 -.615E+02 -.957E+02 -.876E+02 0.188E+01 0.374E+00 0.163E+01 -.607E-03 -.133E-04 -.460E-03
0.829E+02 0.107E+03 -.976E+02 -.843E+02 -.107E+03 0.996E+02 0.134E+01 0.195E+00 -.187E+01 -.114E-02 -.109E-03 -.663E-03
-.930E+02 -.632E+02 0.260E+03 0.129E+03 0.599E+02 -.271E+03 -.357E+02 0.330E+01 0.105E+02 0.350E-03 -.951E-04 0.240E-03
0.653E+02 -.546E+02 -.102E+03 -.720E+02 0.514E+02 0.119E+03 0.672E+01 0.324E+01 -.174E+02 0.971E-03 -.206E-03 0.346E-03
0.586E+02 -.110E+03 0.243E+03 -.248E+02 0.101E+03 -.242E+03 -.338E+02 0.914E+01 -.138E+01 0.260E-03 -.989E-04 0.514E-04
0.227E+03 -.228E+03 -.531E+02 -.211E+03 0.262E+03 0.451E+02 -.160E+02 -.332E+02 0.801E+01 0.251E-03 -.489E-04 0.110E-03
-.201E+02 0.264E+02 0.288E+03 0.512E+01 -.553E+02 -.306E+03 0.149E+02 0.289E+02 0.185E+02 -.347E-03 0.286E-03 -.198E-03
-.194E+03 0.453E+02 -.838E+02 0.200E+03 -.433E+02 0.986E+02 -.569E+01 -.193E+01 -.148E+02 0.606E-04 0.908E-03 -.585E-03
-.822E+02 -.114E+03 0.249E+03 0.726E+02 0.806E+02 -.255E+03 0.957E+01 0.331E+02 0.566E+01 -.170E-03 -.366E-04 -.974E-04
-.303E+03 -.172E+03 -.281E+02 0.329E+03 0.158E+03 0.434E+01 -.261E+02 0.135E+02 0.238E+02 -.141E-03 -.109E-03 -.337E-04
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0.902E+02 0.412E+02 -.200E+03 -.891E+02 -.566E+02 0.203E+03 -.114E+01 0.154E+02 -.321E+01 0.199E-03 0.820E-04 -.468E-03
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0.633E+02 -.608E+02 0.927E+02 -.679E+02 0.649E+02 -.983E+02 0.458E+01 -.407E+01 0.561E+01 0.330E-04 -.130E-04 -.624E-05
0.112E+03 0.438E+00 -.444E+02 -.119E+03 -.232E+01 0.477E+02 0.737E+01 0.188E+01 -.331E+01 0.464E-04 0.431E-07 0.163E-04
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0.649E+01 -.625E+02 -.270E+02 -.656E+01 0.650E+02 0.289E+02 0.662E-01 -.246E+01 -.191E+01 0.995E-04 -.162E-03 -.149E-04
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0.246E+02 0.596E+02 -.136E+01 -.265E+02 -.616E+02 0.975E-01 0.195E+01 0.205E+01 0.125E+01 0.860E-04 0.159E-03 0.175E-04
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0.849E+02 -.192E+02 -.257E+02 -.917E+02 0.214E+02 0.245E+02 0.674E+01 -.224E+01 0.114E+01 0.244E-03 -.519E-04 -.257E-04
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-.927E+02 0.161E+02 -.771E+01 0.976E+02 -.179E+02 0.685E+01 -.490E+01 0.179E+01 0.857E+00 -.170E-04 0.461E-04 -.183E-04
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0.165E+02 -.353E+01 -.799E+02 -.165E+02 0.256E+01 0.852E+02 0.669E-01 0.972E+00 -.529E+01 -.119E-03 0.105E-03 -.395E-04
0.464E+02 0.254E+02 0.750E+01 -.496E+02 -.291E+02 -.983E+01 0.326E+01 0.364E+01 0.232E+01 -.192E-03 0.829E-04 -.925E-04
0.424E+02 -.632E+02 -.908E+01 -.446E+02 0.680E+02 0.828E+01 0.216E+01 -.481E+01 0.793E+00 -.112E-03 0.802E-05 -.417E-04
0.116E+02 -.814E+02 0.140E+02 -.118E+02 0.864E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.322E-04 -.412E-04 0.110E-04
0.469E+01 -.349E+02 -.733E+02 -.444E+01 0.354E+02 0.786E+02 -.236E+00 -.554E+00 -.531E+01 -.359E-04 -.133E-04 0.111E-04
0.626E+02 -.139E+02 -.444E+00 -.674E+02 0.115E+02 -.643E+00 0.475E+01 0.232E+01 0.108E+01 -.399E-04 -.171E-04 0.273E-05
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-.453E+02 0.148E+02 0.509E+02 0.460E+02 -.150E+02 -.539E+02 -.717E+00 0.159E+00 0.298E+01 0.617E-04 0.695E-04 -.955E-04
-.701E+02 0.255E+02 -.191E+02 0.725E+02 -.264E+02 0.208E+02 -.243E+01 0.847E+00 -.170E+01 0.174E-03 0.404E-04 -.103E-03
0.384E+02 0.422E+02 -.530E+00 -.410E+02 -.436E+02 0.152E+01 0.264E+01 0.134E+01 -.979E+00 -.190E-03 -.183E-04 -.640E-04
0.816E+01 0.446E+00 0.514E+02 -.870E+01 0.134E+01 -.539E+02 0.538E+00 -.178E+01 0.249E+01 -.126E-03 0.726E-04 -.936E-04
0.395E+02 -.344E+01 -.262E+02 -.418E+02 0.542E+01 0.264E+02 0.232E+01 -.200E+01 -.203E+00 -.321E-03 0.136E-03 -.108E-03
0.194E+02 0.562E+02 -.245E+02 -.204E+02 -.590E+02 0.249E+02 0.108E+01 0.286E+01 -.388E+00 -.205E-03 -.164E-03 -.705E-04
-.272E+02 -.582E+02 -.541E+02 0.285E+02 0.650E+02 0.558E+02 -.132E+01 -.686E+01 -.161E+01 0.103E-03 0.595E-03 0.130E-03
-.750E+02 0.567E+02 -.445E+02 0.807E+02 -.608E+02 0.459E+02 -.568E+01 0.411E+01 -.147E+01 0.473E-03 -.297E-03 0.113E-03
-.692E+02 0.114E+02 0.648E+02 0.744E+02 -.987E+01 -.697E+02 -.513E+01 -.152E+01 0.481E+01 0.130E-03 0.268E-04 -.139E-03
-.341E+02 0.830E+02 -.328E+02 0.360E+02 -.884E+02 0.370E+02 -.192E+01 0.542E+01 -.427E+01 0.403E-04 -.163E-03 0.632E-04
-----------------------------------------------------------------------------------------------
0.409E+02 -.598E+02 -.319E+02 -.782E-13 -.568E-13 -.618E-12 -.408E+02 0.597E+02 0.319E+02 -.124E-02 0.394E-02 -.418E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07677 10.58566 4.58192 0.026726 -0.020442 -0.000129
7.63265 7.97721 3.85407 -0.007955 -0.010273 0.001253
3.72642 9.16008 3.10401 -0.003785 -0.001656 0.000577
19.73044 12.73800 7.60508 0.006966 0.004073 0.005199
16.83063 11.57725 7.62756 0.010689 0.000123 -0.006284
18.23132 15.47807 7.60154 -0.009352 0.005539 -0.014454
7.69167 9.84038 3.95567 0.037286 -0.003065 -0.015556
4.67596 10.75172 3.36840 -0.001692 -0.005263 0.015507
10.43935 10.82851 5.09728 -0.015395 -0.067515 0.018588
13.11572 9.53690 5.11262 -0.013791 0.023375 -0.002420
10.87063 8.48515 6.96452 -0.011793 0.022944 -0.010194
18.54656 11.45793 6.89081 0.016522 -0.012510 0.000341
19.66026 14.46917 6.92923 -0.024074 0.013871 0.003833
19.45854 8.40614 6.83745 0.004218 0.016733 0.006195
17.50673 6.37986 5.77811 0.018642 0.019717 -0.032228
17.35471 7.28960 8.70055 -0.007531 -0.009866 0.059527
8.06626 10.49553 2.48429 0.007818 -0.000920 -0.004969
8.89836 10.24140 5.01417 -0.014391 0.020616 -0.000725
5.40795 11.26461 1.95176 -0.012790 0.018476 -0.008361
3.61862 11.97244 3.78340 -0.033321 0.015070 0.003620
18.48150 11.62025 5.24496 -0.018523 0.000212 0.016520
19.14718 9.96566 7.25761 -0.017552 -0.010746 -0.008016
19.55273 14.24680 5.27157 -0.030370 0.006947 0.006596
21.08213 15.30539 7.16375 0.038483 -0.000934 -0.004571
11.48377 9.57330 5.72625 -0.019751 -0.008792 0.008407
9.99103 9.23738 8.24510 0.015377 0.008760 0.008722
13.77781 11.12954 5.20705 0.029533 0.011546 -0.036949
18.09535 7.36376 7.10590 0.012483 0.001520 -0.026346
18.40740 7.66746 10.00870 -0.003215 0.017274 -0.010534
18.55471 5.12488 5.21554 -0.006405 -0.010217 0.017967
5.72640 10.01359 5.45818 0.002734 0.011227 0.013207
6.31423 11.60291 4.94147 -0.008068 -0.004881 0.001810
7.30603 10.90986 2.02430 0.001239 -0.019469 0.016252
7.47741 7.51451 4.83967 -0.010213 0.003849 0.021289
8.58357 7.59431 3.45394 0.003844 0.003481 -0.013299
6.82883 7.63834 3.18363 -0.010070 -0.015058 -0.014352
2.93153 9.28752 2.35278 0.003534 -0.004081 0.004758
3.25885 8.80853 4.03742 -0.001461 0.000409 -0.005807
4.39596 8.36142 2.75036 -0.007316 -0.002127 -0.000441
4.85231 11.73366 1.30939 -0.000367 0.002370 -0.007395
2.76407 11.72331 4.16779 0.023607 0.002261 -0.012980
10.93161 11.23072 3.75337 0.022982 0.013668 -0.043782
10.40161 12.00243 6.01268 -0.010754 0.035940 0.028415
13.83067 8.48439 5.89598 0.020902 -0.023209 0.022030
13.17505 9.19094 3.66139 0.003640 0.003261 -0.016079
9.92738 7.50381 6.35768 -0.004018 -0.010838 -0.008555
12.05460 7.79881 7.55157 0.001490 0.000941 0.008047
9.04287 9.56678 8.07818 -0.008812 -0.012103 -0.013445
10.46746 9.85098 8.90288 0.003803 -0.005371 -0.001470
14.46095 11.43049 4.51521 -0.002627 -0.011599 -0.009553
13.95521 11.57728 6.10254 -0.006311 -0.003186 0.038607
19.61075 12.76719 8.70152 -0.001899 0.012817 0.008433
20.75374 12.36734 7.41561 -0.002928 -0.014158 -0.005307
18.84682 12.46766 4.91353 0.005743 -0.009007 0.014007
16.82807 11.38300 8.71074 0.019398 -0.004064 -0.003096
16.16860 10.83772 7.15191 0.004175 -0.014809 -0.005133
16.39442 12.57423 7.46127 0.003905 0.014031 -0.007527
18.20779 16.48736 7.16139 -0.000854 -0.008435 0.005870
18.29506 15.58811 8.69651 0.010838 -0.002616 -0.028425
17.26763 14.99601 7.37770 0.002252 0.001332 -0.003432
19.77837 15.00004 4.70281 0.005009 -0.006177 0.005297
21.09646 15.99885 7.83978 -0.006684 0.014540 0.021165
19.80201 8.30417 5.38500 0.003758 0.004936 0.014801
20.63388 7.99460 7.65987 -0.016354 0.003606 -0.008083
16.25302 5.74249 6.26912 -0.016648 -0.004226 0.014714
17.26244 7.23493 4.58238 0.001792 0.006667 0.010404
16.23281 8.27200 8.79696 0.007853 -0.016425 -0.003090
16.84464 5.89722 8.87496 0.011000 0.015580 -0.004540
18.60494 8.64176 10.22530 -0.005924 -0.018662 -0.002240
19.22137 7.08943 10.20517 -0.011038 0.004047 -0.004484
19.28990 5.34409 4.54762 0.001165 -0.000974 -0.003415
18.83785 4.36325 5.82866 -0.005374 0.011920 -0.014295
-----------------------------------------------------------------------------------
total drift: 0.006280 -0.026405 -0.000352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5136673491 eV
energy without entropy= -383.5636313791 energy(sigma->0) = -383.53032203
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.193
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.318 1.950
9 0.678 0.962 0.266 1.906
10 0.679 0.984 0.239 1.902
11 0.679 0.981 0.234 1.895
12 0.665 0.958 0.334 1.957
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.274 1.912
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.243 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 4.202
22 1.234 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.193 0.006 3.173
26 0.964 2.233 0.014 3.211
27 0.964 2.236 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.962 2.239 0.014 3.215
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 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 706.491
User time (sec): 621.656
System time (sec): 84.835
Elapsed time (sec): 709.484
Maximum memory used (kb): 1301528.
Average memory used (kb): N/A
Minor page faults: 504671
Major page faults: 0
Voluntary context switches: 13068