./iterations/neb0_image03_iter16_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:35:24
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207677070 0.528239150 0.314025600
0.259635180 0.398085380 0.265206830
0.129439850 0.457016490 0.215284590
0.652524370 0.637596400 0.498641700
0.556052600 0.579915990 0.500089110
0.602586320 0.774696660 0.498520240
0.261599640 0.491253230 0.272260490
0.160996450 0.536714770 0.233006670
0.353097680 0.540476920 0.348347370
0.442172890 0.475899990 0.348881800
0.367442090 0.423340280 0.472690420
0.613074020 0.573776470 0.450756680
0.650174230 0.724238040 0.453787780
0.643325300 0.421149280 0.447155150
0.578447200 0.319694760 0.376733610
0.573291840 0.365614500 0.571624620
0.274173670 0.524287950 0.174414960
0.301631250 0.511512690 0.343116780
0.185517480 0.562543840 0.138751320
0.125671790 0.597858740 0.260014870
0.610648250 0.582059590 0.341064260
0.632787220 0.499050900 0.475029790
0.645946800 0.713455770 0.343285210
0.697768470 0.765610970 0.469460890
0.387821700 0.477551330 0.389935660
0.338302920 0.461123980 0.558113450
0.464037960 0.555642590 0.354920080
0.598011620 0.368948800 0.465315940
0.608529840 0.384389740 0.658649680
0.613441890 0.257031180 0.339384270
0.196077680 0.499620860 0.372494070
0.215538030 0.579069520 0.338176110
0.248685050 0.544476820 0.143634290
0.254486300 0.375068390 0.331017390
0.291351660 0.379028280 0.238459450
0.232869130 0.380970210 0.220516880
0.102928210 0.463226330 0.165226980
0.113901130 0.439278770 0.277477800
0.151849790 0.417208910 0.191677010
0.166994400 0.585647390 0.095591060
0.097273000 0.585505470 0.286035830
0.369462980 0.560436320 0.258488140
0.351941070 0.599294900 0.409340980
0.466262100 0.423622770 0.401585480
0.444352600 0.458604600 0.252218570
0.335967290 0.374186060 0.432424820
0.406907680 0.389078330 0.511974160
0.306688430 0.477632210 0.547168380
0.354292410 0.491552280 0.602092960
0.487081050 0.570615630 0.309302730
0.469879180 0.577880360 0.414779630
0.648390410 0.639126720 0.571722940
0.686588550 0.618852110 0.486183570
0.623043140 0.624382830 0.319242630
0.556114150 0.569999670 0.572198940
0.534130490 0.542861390 0.468227530
0.541537910 0.629817860 0.489019190
0.601809710 0.825117620 0.469102750
0.604620250 0.780223970 0.571469770
0.570508580 0.750549410 0.483326420
0.653886790 0.750884290 0.305314180
0.698114220 0.800653500 0.514070650
0.654867510 0.416085540 0.350383370
0.682527740 0.400769150 0.501944540
0.536663930 0.287758690 0.409587720
0.570265900 0.362591930 0.297158150
0.536118700 0.415005780 0.578017290
0.556144850 0.296160970 0.583473580
0.615111350 0.433007160 0.673619640
0.635576370 0.355300710 0.671835100
0.638056200 0.268109190 0.295148790
0.622984360 0.219263680 0.380608800
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)
0.20767707 0.52823915 0.31402560
0.25963518 0.39808538 0.26520683
0.12943985 0.45701649 0.21528459
0.65252437 0.63759640 0.49864170
0.55605260 0.57991599 0.50008911
0.60258632 0.77469666 0.49852024
0.26159964 0.49125323 0.27226049
0.16099645 0.53671477 0.23300667
0.35309768 0.54047692 0.34834737
0.44217289 0.47589999 0.34888180
0.36744209 0.42334028 0.47269042
0.61307402 0.57377647 0.45075668
0.65017423 0.72423804 0.45378778
0.64332530 0.42114928 0.44715515
0.57844720 0.31969476 0.37673361
0.57329184 0.36561450 0.57162462
0.27417367 0.52428795 0.17441496
0.30163125 0.51151269 0.34311678
0.18551748 0.56254384 0.13875132
0.12567179 0.59785874 0.26001487
0.61064825 0.58205959 0.34106426
0.63278722 0.49905090 0.47502979
0.64594680 0.71345577 0.34328521
0.69776847 0.76561097 0.46946089
0.38782170 0.47755133 0.38993566
0.33830292 0.46112398 0.55811345
0.46403796 0.55564259 0.35492008
0.59801162 0.36894880 0.46531594
0.60852984 0.38438974 0.65864968
0.61344189 0.25703118 0.33938427
0.19607768 0.49962086 0.37249407
0.21553803 0.57906952 0.33817611
0.24868505 0.54447682 0.14363429
0.25448630 0.37506839 0.33101739
0.29135166 0.37902828 0.23845945
0.23286913 0.38097021 0.22051688
0.10292821 0.46322633 0.16522698
0.11390113 0.43927877 0.27747780
0.15184979 0.41720891 0.19167701
0.16699440 0.58564739 0.09559106
0.09727300 0.58550547 0.28603583
0.36946298 0.56043632 0.25848814
0.35194107 0.59929490 0.40934098
0.46626210 0.42362277 0.40158548
0.44435260 0.45860460 0.25221857
0.33596729 0.37418606 0.43242482
0.40690768 0.38907833 0.51197416
0.30668843 0.47763221 0.54716838
0.35429241 0.49155228 0.60209296
0.48708105 0.57061563 0.30930273
0.46987918 0.57788036 0.41477963
0.64839041 0.63912672 0.57172294
0.68658855 0.61885211 0.48618357
0.62304314 0.62438283 0.31924263
0.55611415 0.56999967 0.57219894
0.53413049 0.54286139 0.46822753
0.54153791 0.62981786 0.48901919
0.60180971 0.82511762 0.46910275
0.60462025 0.78022397 0.57146977
0.57050858 0.75054941 0.48332642
0.65388679 0.75088429 0.30531418
0.69811422 0.80065350 0.51407065
0.65486751 0.41608554 0.35038337
0.68252774 0.40076915 0.50194454
0.53666393 0.28775869 0.40958772
0.57026590 0.36259193 0.29715815
0.53611870 0.41500578 0.57801729
0.55614485 0.29616097 0.58347358
0.61511135 0.43300716 0.67361964
0.63557637 0.35530071 0.67183510
0.63805620 0.26810919 0.29514879
0.62298436 0.21926368 0.38060880
position of ions in cartesian coordinates (Angst):
6.23031210 10.56478300 4.71038400
7.78905540 7.96170760 3.97810245
3.88319550 9.14032980 3.22926885
19.57573110 12.75192800 7.47962550
16.68157800 11.59831980 7.50133665
18.07758960 15.49393320 7.47780360
7.84798920 9.82506460 4.08390735
4.82989350 10.73429540 3.49510005
10.59293040 10.80953840 5.22521055
13.26518670 9.51799980 5.23322700
11.02326270 8.46680560 7.09035630
18.39222060 11.47552940 6.76135020
19.50522690 14.48476080 6.80681670
19.29975900 8.42298560 6.70732725
17.35341600 6.39389520 5.65100415
17.19875520 7.31229000 8.57436930
8.22521010 10.48575900 2.61622440
9.04893750 10.23025380 5.14675170
5.56552440 11.25087680 2.08126980
3.77015370 11.95717480 3.90022305
18.31944750 11.64119180 5.11596390
18.98361660 9.98101800 7.12544685
19.37840400 14.26911540 5.14927815
20.93305410 15.31221940 7.04191335
11.63465100 9.55102660 5.84903490
10.14908760 9.22247960 8.37170175
13.92113880 11.11285180 5.32380120
17.94034860 7.37897600 6.97973910
18.25589520 7.68779480 9.87974520
18.40325670 5.14062360 5.09076405
5.88233040 9.99241720 5.58741105
6.46614090 11.58139040 5.07264165
7.46055150 10.88953640 2.15451435
7.63458900 7.50136780 4.96526085
8.74054980 7.58056560 3.57689175
6.98607390 7.61940420 3.30775320
3.08784630 9.26452660 2.47840470
3.41703390 8.78557540 4.16216700
4.55549370 8.34417820 2.87515515
5.00983200 11.71294780 1.43386590
2.91819000 11.71010940 4.29053745
11.08388940 11.20872640 3.87732210
10.55823210 11.98589800 6.14011470
13.98786300 8.47245540 6.02378220
13.33057800 9.17209200 3.78327855
10.07901870 7.48372120 6.48637230
12.20723040 7.78156660 7.67961240
9.20065290 9.55264420 8.20752570
10.62877230 9.83104560 9.03139440
14.61243150 11.41231260 4.63954095
14.09637540 11.55760720 6.22169445
19.45171230 12.78253440 8.57584410
20.59765650 12.37704220 7.29275355
18.69129420 12.48765660 4.78863945
16.68342450 11.39999340 8.58298410
16.02391470 10.85722780 7.02341295
16.24613730 12.59635720 7.33528785
18.05429130 16.50235240 7.03654125
18.13860750 15.60447940 8.57204655
17.11525740 15.01098820 7.24989630
19.61660370 15.01768580 4.57971270
20.94342660 16.01307000 7.71105975
19.64602530 8.32171080 5.25575055
20.47583220 8.01538300 7.52916810
16.09991790 5.75517380 6.14381580
17.10797700 7.25183860 4.45737225
16.08356100 8.30011560 8.67025935
16.68434550 5.92321940 8.75210370
18.45334050 8.66014320 10.10429460
19.06729110 7.10601420 10.07752650
19.14168600 5.36218380 4.42723185
18.68953080 4.38527360 5.70913200
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2386
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448890E+04 (-0.4419562E+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 = 14194.54142031
-Hartree energ DENC = -19712.66846029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85508250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00186780
eigenvalues EBANDS = -1102.69031153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.88955098 eV
energy without entropy = 1448.88768318 energy(sigma->0) = 1448.88892838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224129E+04 (-0.1148320E+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 = 14194.54142031
-Hartree energ DENC = -19712.66846029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85508250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03502512
eigenvalues EBANDS = -2326.85206508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.76095475 eV
energy without entropy = 224.72592963 energy(sigma->0) = 224.74927971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872255E+03 (-0.5835900E+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 = 14194.54142031
-Hartree energ DENC = -19712.66846029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85508250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02599829
eigenvalues EBANDS = -2914.06858715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.46459414 eV
energy without entropy = -362.49059244 energy(sigma->0) = -362.47326024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7092843E+02 (-0.7069697E+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 = 14194.54142031
-Hartree energ DENC = -19712.66846029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85508250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927770
eigenvalues EBANDS = -2985.01030103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39302862 eV
energy without entropy = -433.43230632 energy(sigma->0) = -433.40612118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590782E+01 (-0.1588070E+01)
number of electron 183.9999996 magnetization
augmentation part 8.2856435 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -19712.66846029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85508250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950599
eigenvalues EBANDS = -2986.60131165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98381095 eV
energy without entropy = -435.02331693 energy(sigma->0) = -434.99697961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593317E+02 (-0.1479444E+02)
number of electron 184.0000000 magnetization
augmentation part 6.3927860 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+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 = 14194.54142031
-Hartree energ DENC = -20141.27113265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15401300
PAW double counting = 10123.15531403 -9977.66379581
entropy T*S EENTRO = 0.05021653
eigenvalues EBANDS = -2532.25838458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05064356 eV
energy without entropy = -389.10086009 energy(sigma->0) = -389.06738241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448186E+01 (-0.1359628E+01)
number of electron 184.0000000 magnetization
augmentation part 6.0997634 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20284.32293419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36645295
PAW double counting = 15020.06679546 -14875.29790485
entropy T*S EENTRO = 0.02952021
eigenvalues EBANDS = -2393.22751314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60245765 eV
energy without entropy = -385.63197786 energy(sigma->0) = -385.61229772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1475759E+01 (-0.1974826E+00)
number of electron 183.9999999 magnetization
augmentation part 6.1957857 magnetization
Broyden mixing:
rms(total) = 0.42951E+00 rms(broyden)= 0.42945E+00
rms(prec ) = 0.44869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2758 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20357.32538939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33689095
PAW double counting = 17238.36584037 -17093.80593791
entropy T*S EENTRO = 0.04802561
eigenvalues EBANDS = -2322.52925380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12669826 eV
energy without entropy = -384.17472386 energy(sigma->0) = -384.14270679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5463884E+00 (-0.1027039E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1677688 magnetization
Broyden mixing:
rms(total) = 0.11855E+00 rms(broyden)= 0.11838E+00
rms(prec ) = 0.13803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.3172 1.0524 1.0524 0.8327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20440.54850027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53993393
PAW double counting = 18927.67395592 -18783.42240199
entropy T*S EENTRO = 0.03274455
eigenvalues EBANDS = -2242.63916788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58030983 eV
energy without entropy = -383.61305438 energy(sigma->0) = -383.59122468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5504391E-01 (-0.2861542E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1569581 magnetization
Broyden mixing:
rms(total) = 0.11469E+00 rms(broyden)= 0.11451E+00
rms(prec ) = 0.13249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
2.2802 1.2051 0.9330 0.9330 0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20457.84237216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02212321
PAW double counting = 19004.57677404 -18860.30089015
entropy T*S EENTRO = 0.04266856
eigenvalues EBANDS = -2225.80669532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52526592 eV
energy without entropy = -383.56793448 energy(sigma->0) = -383.53948877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2809154E-01 (-0.2372913E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1573849 magnetization
Broyden mixing:
rms(total) = 0.88843E-01 rms(broyden)= 0.88569E-01
rms(prec ) = 0.10571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
2.2503 1.3518 1.0748 1.0748 0.8889 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20465.02311242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11523592
PAW double counting = 18986.59683195 -18842.28690133
entropy T*S EENTRO = 0.05330886
eigenvalues EBANDS = -2218.73566326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49717438 eV
energy without entropy = -383.55048324 energy(sigma->0) = -383.51494400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1898455E-01 (-0.1042987E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1585588 magnetization
Broyden mixing:
rms(total) = 0.10880E+00 rms(broyden)= 0.10849E+00
rms(prec ) = 0.12318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
2.1717 1.6874 1.0600 1.0600 0.5912 0.5912 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20479.59949739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37269597
PAW double counting = 18988.14712875 -18843.78671634
entropy T*S EENTRO = 0.05651733
eigenvalues EBANDS = -2204.45144407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47818983 eV
energy without entropy = -383.53470716 energy(sigma->0) = -383.49702894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1726166E-01 (-0.1218458E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1543021 magnetization
Broyden mixing:
rms(total) = 0.53247E-01 rms(broyden)= 0.52819E-01
rms(prec ) = 0.66817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
2.3087 2.3087 1.1007 1.1007 0.7662 0.5959 0.5959 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20485.97661685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49462115
PAW double counting = 18982.78443656 -18838.40961102
entropy T*S EENTRO = 0.05203194
eigenvalues EBANDS = -2198.18891586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46092817 eV
energy without entropy = -383.51296011 energy(sigma->0) = -383.47827215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1389561E-01 (-0.1640929E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1516374 magnetization
Broyden mixing:
rms(total) = 0.40912E-01 rms(broyden)= 0.40795E-01
rms(prec ) = 0.50956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
2.3806 2.3806 1.1045 1.1045 0.7688 0.5579 0.5579 0.5109 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20506.07863220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82905246
PAW double counting = 18970.38399747 -18825.96166519
entropy T*S EENTRO = 0.04848621
eigenvalues EBANDS = -2178.45139723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44703256 eV
energy without entropy = -383.49551877 energy(sigma->0) = -383.46319463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1291853E-02 (-0.1948944E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1511219 magnetization
Broyden mixing:
rms(total) = 0.21769E-01 rms(broyden)= 0.21637E-01
rms(prec ) = 0.32094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
3.0055 2.5591 1.1364 1.1364 0.9678 0.9678 0.5063 0.5063 0.4255 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20510.64191624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89267550
PAW double counting = 18967.48169200 -18823.05261870
entropy T*S EENTRO = 0.05053967
eigenvalues EBANDS = -2173.95923884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44574071 eV
energy without entropy = -383.49628037 energy(sigma->0) = -383.46258726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2099631E-02 (-0.7279178E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1495352 magnetization
Broyden mixing:
rms(total) = 0.13714E-01 rms(broyden)= 0.13702E-01
rms(prec ) = 0.20726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
3.1983 2.5037 1.2171 1.2171 1.1184 0.9439 0.9439 0.4929 0.4929 0.3027
0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20526.12451883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09784145
PAW double counting = 18944.32389305 -18799.87046002
entropy T*S EENTRO = 0.04956857
eigenvalues EBANDS = -2158.70729047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44784034 eV
energy without entropy = -383.49740891 energy(sigma->0) = -383.46436319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1071443E-01 (-0.3998587E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1490499 magnetization
Broyden mixing:
rms(total) = 0.24977E-01 rms(broyden)= 0.24925E-01
rms(prec ) = 0.28883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
4.2498 2.4660 1.9665 1.3401 1.0729 1.0729 0.9302 0.5150 0.5150 0.5360
0.5360 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20533.89192739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15983020
PAW double counting = 18934.69220181 -18790.23760989
entropy T*S EENTRO = 0.05023395
eigenvalues EBANDS = -2151.01440937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45855476 eV
energy without entropy = -383.50878872 energy(sigma->0) = -383.47529942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1160215E-01 (-0.3775355E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1488774 magnetization
Broyden mixing:
rms(total) = 0.82456E-02 rms(broyden)= 0.82026E-02
rms(prec ) = 0.10279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
5.2555 2.5524 2.4284 1.1262 1.1126 1.1126 0.9203 0.9203 0.6913 0.5056
0.5056 0.4741 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20544.60960067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22314231
PAW double counting = 18914.73649108 -18770.27443199
entropy T*S EENTRO = 0.04988445
eigenvalues EBANDS = -2140.37876799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47015691 eV
energy without entropy = -383.52004137 energy(sigma->0) = -383.48678506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8138770E-02 (-0.2715301E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1484514 magnetization
Broyden mixing:
rms(total) = 0.97931E-02 rms(broyden)= 0.97466E-02
rms(prec ) = 0.10841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
5.3199 2.5092 2.5092 1.1499 1.1499 0.9781 0.9781 1.0359 0.6732 0.5055
0.5055 0.3027 0.5039 0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20548.43707449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24105024
PAW double counting = 18913.20054646 -18768.73951740
entropy T*S EENTRO = 0.05009923
eigenvalues EBANDS = -2136.57652563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47829568 eV
energy without entropy = -383.52839491 energy(sigma->0) = -383.49499543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3229555E-02 (-0.3023883E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1482709 magnetization
Broyden mixing:
rms(total) = 0.84470E-02 rms(broyden)= 0.84454E-02
rms(prec ) = 0.93787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
5.4102 2.6126 2.4655 1.1422 1.1459 1.1459 0.9977 0.9977 0.6974 0.6974
0.6159 0.5089 0.5089 0.4792 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20548.88006765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23933470
PAW double counting = 18917.19542411 -18772.73450486
entropy T*S EENTRO = 0.05001678
eigenvalues EBANDS = -2136.13485422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48152524 eV
energy without entropy = -383.53154201 energy(sigma->0) = -383.49819750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4119055E-02 (-0.1385807E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1481929 magnetization
Broyden mixing:
rms(total) = 0.76333E-02 rms(broyden)= 0.76329E-02
rms(prec ) = 0.85106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
6.4922 2.9559 2.1653 2.1653 1.1894 1.1894 0.9180 0.9180 0.9405 0.9405
0.9348 0.6210 0.5047 0.5047 0.3027 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20549.48019531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23386706
PAW double counting = 18921.25779989 -18776.79641162
entropy T*S EENTRO = 0.04998257
eigenvalues EBANDS = -2135.53381280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48564429 eV
energy without entropy = -383.53562686 energy(sigma->0) = -383.50230515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8267631E-02 (-0.7336894E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1484216 magnetization
Broyden mixing:
rms(total) = 0.35113E-02 rms(broyden)= 0.34686E-02
rms(prec ) = 0.39338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
6.9756 3.4580 2.3841 2.3841 1.2180 1.1182 1.1182 0.8837 0.8837 1.0190
0.8573 0.8573 0.6403 0.5045 0.5045 0.4730 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20550.88890857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22005899
PAW double counting = 18927.47318323 -18783.00924348
entropy T*S EENTRO = 0.04993380
eigenvalues EBANDS = -2134.12206180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49391192 eV
energy without entropy = -383.54384573 energy(sigma->0) = -383.51055652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2822463E-02 (-0.1820452E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1481453 magnetization
Broyden mixing:
rms(total) = 0.25929E-02 rms(broyden)= 0.25915E-02
rms(prec ) = 0.27777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
7.1894 3.5816 2.2836 2.2836 1.3186 1.3186 0.9950 0.9950 1.0422 1.0422
0.8600 0.8600 0.3027 0.5043 0.5043 0.4731 0.6246 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.28893339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21907643
PAW double counting = 18930.31994750 -18785.85657623
entropy T*S EENTRO = 0.04996798
eigenvalues EBANDS = -2133.72334258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49673439 eV
energy without entropy = -383.54670236 energy(sigma->0) = -383.51339038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6983085E-03 (-0.4595113E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1480151 magnetization
Broyden mixing:
rms(total) = 0.24093E-02 rms(broyden)= 0.24076E-02
rms(prec ) = 0.26564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
7.1953 3.5853 2.1944 2.1944 1.4250 1.4250 1.1702 1.1702 0.8842 0.8842
0.9154 0.9154 0.7801 0.7801 0.6553 0.5046 0.5046 0.4730 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.39916170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21824750
PAW double counting = 18929.49394058 -18785.03071817
entropy T*S EENTRO = 0.05004891
eigenvalues EBANDS = -2133.61291572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49743270 eV
energy without entropy = -383.54748160 energy(sigma->0) = -383.51411566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8270541E-03 (-0.3841943E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1481009 magnetization
Broyden mixing:
rms(total) = 0.11259E-02 rms(broyden)= 0.11234E-02
rms(prec ) = 0.12938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
7.7008 4.0383 2.3914 2.3914 1.6723 1.6723 1.3227 1.1027 1.1027 0.9233
0.9233 0.8246 0.8246 0.8155 0.3027 0.5046 0.5046 0.4728 0.6176 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.42173124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21555907
PAW double counting = 18927.39270211 -18782.92926305
entropy T*S EENTRO = 0.05002137
eigenvalues EBANDS = -2133.58867393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49825975 eV
energy without entropy = -383.54828112 energy(sigma->0) = -383.51493354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7351412E-03 (-0.2997838E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1480847 magnetization
Broyden mixing:
rms(total) = 0.89071E-03 rms(broyden)= 0.88755E-03
rms(prec ) = 0.10151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
7.9436 4.5108 2.5493 2.5493 1.3878 1.3878 1.4796 1.4796 0.9224 0.9224
1.0036 1.0036 1.0008 0.7850 0.7850 0.3027 0.5046 0.5046 0.4730 0.6928
0.6928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.50427076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21396035
PAW double counting = 18926.98116088 -18782.51766936
entropy T*S EENTRO = 0.04996358
eigenvalues EBANDS = -2133.50526550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49899489 eV
energy without entropy = -383.54895847 energy(sigma->0) = -383.51564942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4527330E-03 (-0.1352629E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1481104 magnetization
Broyden mixing:
rms(total) = 0.66130E-03 rms(broyden)= 0.66103E-03
rms(prec ) = 0.74215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6037
8.2110 5.0013 2.6125 2.6125 1.5659 1.5659 1.7145 1.4770 0.9213 0.9213
1.0617 1.0617 1.0209 0.3027 0.8304 0.8304 0.5046 0.5046 0.7098 0.6892
0.6892 0.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.53745261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21317865
PAW double counting = 18926.57907902 -18782.11557314
entropy T*S EENTRO = 0.04995686
eigenvalues EBANDS = -2133.47176232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49944762 eV
energy without entropy = -383.54940448 energy(sigma->0) = -383.51609991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1913008E-03 (-0.9046921E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1481330 magnetization
Broyden mixing:
rms(total) = 0.33312E-03 rms(broyden)= 0.33112E-03
rms(prec ) = 0.38398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
8.2557 5.2717 2.6422 2.6422 1.7850 1.7850 1.4239 1.4239 1.4374 0.9222
0.9222 1.0440 1.0440 0.9250 0.9250 0.7897 0.7897 0.3027 0.5046 0.5046
0.6743 0.6743 0.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.56188298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21319645
PAW double counting = 18926.79943387 -18782.33602164
entropy T*S EENTRO = 0.04997693
eigenvalues EBANDS = -2133.44746746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49963892 eV
energy without entropy = -383.54961585 energy(sigma->0) = -383.51629790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1229776E-03 (-0.3767033E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1481019 magnetization
Broyden mixing:
rms(total) = 0.18907E-03 rms(broyden)= 0.18888E-03
rms(prec ) = 0.22778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
8.6193 5.6344 3.3294 2.5057 2.2438 1.5810 1.5810 1.4017 1.4017 1.3054
0.9240 0.9240 1.0423 1.0423 0.3027 0.5046 0.5046 0.4729 0.8033 0.8033
0.8657 0.8657 0.6742 0.6742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.58751557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21375482
PAW double counting = 18927.01409579 -18782.55085024
entropy T*S EENTRO = 0.04997466
eigenvalues EBANDS = -2133.42234728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49976190 eV
energy without entropy = -383.54973656 energy(sigma->0) = -383.51642012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7916737E-04 (-0.3341792E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1480968 magnetization
Broyden mixing:
rms(total) = 0.13585E-03 rms(broyden)= 0.13537E-03
rms(prec ) = 0.15704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
8.5801 5.8734 3.3557 2.4363 2.4363 1.8579 1.8579 1.3512 1.3512 0.9225
0.9225 1.1150 1.1150 1.1004 1.0262 1.0262 0.3027 0.8022 0.8022 0.5046
0.5046 0.4729 0.8113 0.6745 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.60715135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21379272
PAW double counting = 18926.72227089 -18782.25904559
entropy T*S EENTRO = 0.04996970
eigenvalues EBANDS = -2133.40280334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49984107 eV
energy without entropy = -383.54981077 energy(sigma->0) = -383.51649764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2540648E-04 (-0.1278454E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1481053 magnetization
Broyden mixing:
rms(total) = 0.14550E-03 rms(broyden)= 0.14545E-03
rms(prec ) = 0.15830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
8.6208 6.3762 3.7822 2.5966 2.3520 2.3520 1.5187 1.5187 1.3603 1.3603
1.2500 1.2500 0.9224 0.9224 1.0522 1.0522 0.3027 0.5046 0.5046 0.4729
0.8089 0.8089 0.8222 0.8222 0.6757 0.6757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.61020371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21370389
PAW double counting = 18926.71525316 -18782.25199008
entropy T*S EENTRO = 0.04997539
eigenvalues EBANDS = -2133.39973104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49986648 eV
energy without entropy = -383.54984186 energy(sigma->0) = -383.51652494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2628662E-04 (-0.1194304E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1480982 magnetization
Broyden mixing:
rms(total) = 0.80670E-04 rms(broyden)= 0.80463E-04
rms(prec ) = 0.89593E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
8.6948 6.6222 4.1181 2.6209 2.4875 2.2685 1.6327 1.6327 1.2904 1.2904
0.9216 0.9216 1.1120 1.1120 1.0018 1.0018 1.0680 0.3027 0.5046 0.5046
0.4729 0.9740 0.8042 0.8042 0.8475 0.6745 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.62153595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21388648
PAW double counting = 18926.95220723 -18782.48895746
entropy T*S EENTRO = 0.04997708
eigenvalues EBANDS = -2133.38859605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49989276 eV
energy without entropy = -383.54986984 energy(sigma->0) = -383.51655179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4772817E-05 (-0.4104408E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1480982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.54142031
-Hartree energ DENC = -20551.62300742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21384195
PAW double counting = 18926.93511915 -18782.47186583
entropy T*S EENTRO = 0.04997361
eigenvalues EBANDS = -2133.38708490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49989754 eV
energy without entropy = -383.54987115 energy(sigma->0) = -383.51655541
--------------------------------------------------------------------------------------------------------
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 -57.5856 2 -57.4216 3 -57.9694 4 -57.6531 5 -57.5693
6 -58.0282 7 -93.0669 8 -93.5241 9 -93.0500 10 -92.7858
11 -92.7729 12 -93.1827 13 -93.5808 14 -93.1349 15 -92.8240
16 -92.7912 17 -79.3668 18 -79.7110 19 -80.4346 20 -80.2459
21 -79.5159 22 -79.8137 23 -80.5034 24 -80.3011 25 -71.9776
26 -72.2231 27 -72.2466 28 -71.9390 29 -72.1551 30 -72.3277
31 -41.7036 32 -41.6086 33 -43.4113 34 -41.2198 35 -41.1740
36 -41.2803 37 -41.7669 38 -41.8011 39 -41.7355 40 -44.7569
41 -44.6889 42 -39.7553 43 -39.7379 44 -39.7021 45 -39.7712
46 -39.7217 47 -39.8013 48 -42.9176 49 -42.9345 50 -42.9105
51 -42.9676 52 -41.7722 53 -41.6857 54 -43.5466 55 -41.3903
56 -41.3303 57 -41.4745 58 -41.8215 59 -41.8516 60 -41.7996
61 -44.8263 62 -44.7434 63 -39.9140 64 -39.8388 65 -39.8472
66 -39.8264 67 -39.7401 68 -39.7973 69 -42.9045 70 -42.9074
71 -43.0367 72 -43.0555
E-fermi : -5.1840 XC(G=0): -1.0341 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0663 2.00000
2 -25.0095 2.00000
3 -24.5190 2.00000
4 -24.4517 2.00000
5 -24.1625 2.00000
6 -24.0612 2.00000
7 -23.6537 2.00000
8 -23.5291 2.00000
9 -20.5175 2.00000
10 -20.5134 2.00000
11 -20.3279 2.00000
12 -20.3218 2.00000
13 -19.5511 2.00000
14 -19.5398 2.00000
15 -17.3017 2.00000
16 -17.2298 2.00000
17 -16.8124 2.00000
18 -16.7015 2.00000
19 -16.4083 2.00000
20 -16.2764 2.00000
21 -13.7175 2.00000
22 -13.5941 2.00000
23 -13.3743 2.00000
24 -13.2316 2.00000
25 -12.8110 2.00000
26 -12.7624 2.00000
27 -12.5668 2.00000
28 -12.5133 2.00000
29 -12.2675 2.00000
30 -12.1389 2.00000
31 -11.7061 2.00000
32 -11.6254 2.00000
33 -11.4456 2.00000
34 -11.3482 2.00000
35 -11.3038 2.00000
36 -11.2992 2.00000
37 -10.5639 2.00000
38 -10.5179 2.00000
39 -10.2494 2.00000
40 -10.1768 2.00000
41 -10.0144 2.00000
42 -9.9253 2.00000
43 -9.8576 2.00000
44 -9.7860 2.00000
45 -9.6588 2.00000
46 -9.6372 2.00000
47 -9.5538 2.00000
48 -9.5049 2.00000
49 -9.4535 2.00000
50 -9.3896 2.00000
51 -9.2819 2.00000
52 -9.1867 2.00000
53 -9.1580 2.00000
54 -9.1005 2.00000
55 -9.0809 2.00000
56 -8.9444 2.00000
57 -8.8077 2.00000
58 -8.7193 2.00000
59 -8.6430 2.00000
60 -8.6348 2.00000
61 -8.4764 2.00000
62 -8.4455 2.00000
63 -8.2254 2.00000
64 -8.1865 2.00000
65 -8.1065 2.00000
66 -8.0733 2.00000
67 -7.9277 2.00000
68 -7.9269 2.00000
69 -7.8626 2.00000
70 -7.7921 2.00000
71 -7.5328 2.00000
72 -7.4677 2.00000
73 -7.4352 2.00000
74 -7.3516 2.00000
75 -7.1974 2.00000
76 -7.1096 2.00000
77 -7.0707 2.00000
78 -7.0374 2.00000
79 -6.8801 2.00000
80 -6.8533 2.00000
81 -6.7729 2.00000
82 -6.7326 2.00000
83 -6.7111 2.00000
84 -6.5654 2.00000
85 -6.0992 2.00000
86 -6.0490 2.00000
87 -5.9532 2.00000
88 -5.8949 2.00001
89 -5.3929 2.05831
90 -5.3891 2.05517
91 -5.3443 1.98090
92 -5.3201 1.90561
93 -0.8344 -0.00000
94 -0.7649 -0.00000
95 -0.3724 -0.00000
96 -0.3234 -0.00000
97 -0.2003 -0.00000
98 -0.1082 -0.00000
99 -0.0520 -0.00000
100 -0.0271 -0.00000
101 0.1462 0.00000
102 0.2464 0.00000
103 0.2865 0.00000
104 0.3412 0.00000
105 0.3813 0.00000
106 0.4071 0.00000
107 0.5205 0.00000
108 0.5289 0.00000
109 0.5532 0.00000
110 0.6091 0.00000
111 0.6444 0.00000
112 0.6650 0.00000
113 0.6769 0.00000
114 0.7026 0.00000
115 0.7510 0.00000
116 0.7732 0.00000
117 0.8038 0.00000
118 0.8195 0.00000
119 0.8357 0.00000
120 0.8522 0.00000
121 0.9074 0.00000
122 0.9222 0.00000
123 0.9275 0.00000
124 1.0475 0.00000
125 1.0555 0.00000
126 1.0837 0.00000
127 1.0972 0.00000
128 1.1160 0.00000
129 1.1585 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 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.05967 3841.36222 5330.10665 626.29293 -454.49415 1361.79311
Hartree 7007.29223 5973.20952 7571.11896 527.06251 -382.07524 1314.23465
E(xc) -723.84203 -724.10611 -723.91194 0.27712 -0.29759 -0.07987
Local -14021.98948-11803.55601-14868.50313 -1145.45455 814.89122 -2677.87966
n-local -65.29930 -62.94944 -64.65035 -0.02767 -0.27957 -1.34431
augment 10.96261 10.20121 10.07469 -0.35977 1.46371 -0.05435
Kinetic 2746.16480 2742.10507 2721.90659 -7.54362 20.73788 3.43988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8887447 -10.9707945 -11.0957747 0.2469405 -0.0537366 0.1094459
in kB -1.9384111 -1.9530176 -1.9752665 0.0439603 -0.0095662 0.0194835
external PRESSURE = -1.9555651 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
-----------------------------------------------------------------------------------------------
0.964E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 -.248E-04 -.468E-04 -.327E-05
0.552E+02 0.183E+03 0.276E+02 -.548E+02 -.179E+03 -.273E+02 -.313E+00 -.305E+01 -.262E+00 0.290E-04 0.328E-04 0.185E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.251E+00 0.500E-04 0.821E-04 0.260E-04
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0.775E+02 -.575E+02 -.914E+02 -.747E+02 0.569E+02 0.901E+02 -.284E+01 0.613E+00 0.125E+01 0.446E-04 0.175E-04 0.168E-04
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.222E+01 0.166E+01 0.124E+01 0.385E-04 -.123E-03 0.577E-04
0.816E+02 0.546E+02 -.167E+01 -.838E+02 -.565E+02 0.492E-01 0.219E+01 0.182E+01 0.161E+01 0.753E-04 -.110E-04 0.645E-04
0.115E+03 0.231E+02 -.217E+02 -.115E+03 -.259E+02 0.233E+02 0.149E+00 0.286E+01 -.164E+01 0.216E-04 -.533E-04 0.443E-04
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0.554E+02 0.991E+02 0.874E+02 -.572E+02 -.995E+02 -.890E+02 0.181E+01 0.410E+00 0.163E+01 -.391E-04 0.326E-04 0.310E-04
0.777E+02 0.110E+03 -.100E+03 -.791E+02 -.110E+03 0.102E+03 0.140E+01 0.191E+00 -.187E+01 0.229E-04 -.283E-04 -.602E-05
-.889E+02 -.649E+02 0.261E+03 0.125E+03 0.621E+02 -.271E+03 -.360E+02 0.274E+01 0.104E+02 0.498E-04 -.871E-04 -.274E-04
0.719E+02 -.557E+02 -.103E+03 -.788E+02 0.528E+02 0.121E+03 0.688E+01 0.291E+01 -.176E+02 0.848E-04 -.119E-03 0.150E-03
0.619E+02 -.111E+03 0.243E+03 -.281E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.166E+01 -.471E-06 -.165E-03 0.549E-04
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-.100E+02 0.493E+02 -.611E+01 0.992E+01 -.509E+02 0.651E+01 0.109E+00 0.161E+01 -.398E+00 -.865E-04 -.995E-04 0.109E-03
0.947E+02 0.411E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.113E+01 0.153E+02 -.311E+01 0.561E-04 -.838E-04 -.637E-04
0.428E+01 -.120E+03 0.665E+02 -.180E+02 0.121E+03 -.712E+02 0.138E+02 -.174E+00 0.471E+01 0.448E-04 0.764E-04 0.467E-04
-.359E+02 0.127E+03 0.416E-01 0.349E+02 -.128E+03 0.346E+00 0.105E+01 0.676E+00 -.427E+00 0.544E-04 0.151E-04 0.812E-04
-.652E+02 0.781E+02 -.210E+03 0.518E+02 -.834E+02 0.216E+03 0.133E+02 0.531E+01 -.597E+01 0.637E-04 -.177E-04 -.315E-04
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0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.431E-06 0.770E-05 0.165E-05
0.861E+01 -.737E+02 -.428E+02 -.748E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.584E-05 -.251E-04 0.927E-05
0.448E+02 -.464E+02 0.774E+02 -.509E+02 0.498E+02 -.813E+02 0.614E+01 -.336E+01 0.395E+01 0.238E-04 -.240E-04 0.635E-05
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 0.159E-04 0.675E-05 0.262E-06
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0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.147E-04 0.203E-05 -.458E-06
0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.185E-04 0.103E-04 0.735E-05
0.561E+02 0.405E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.113E-04 0.203E-04 0.105E-04
0.250E+01 0.677E+02 0.277E+02 0.753E+00 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.102E-04 0.225E-04 0.374E-05
0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 0.589E-05 -.218E-04 -.397E-05
0.113E+03 0.281E+00 -.449E+02 -.120E+03 -.215E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.600E-05 -.169E-04 0.277E-04
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0.763E+01 -.627E+02 -.270E+02 -.769E+01 0.651E+02 0.289E+02 0.623E-01 -.245E+01 -.190E+01 0.195E-05 -.216E-04 0.177E-04
-.139E+02 0.412E+02 -.855E+01 0.154E+02 -.433E+02 0.101E+02 -.149E+01 0.213E+01 -.160E+01 -.254E-04 -.257E-04 0.240E-05
-.724E+01 0.227E+02 0.563E+02 0.736E+01 -.235E+02 -.593E+02 -.126E+00 0.728E+00 0.300E+01 -.811E-05 -.171E-04 -.749E-05
0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.316E+00 0.195E+01 0.205E+01 0.125E+01 0.165E-04 0.186E-04 0.850E-05
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 -.165E-04 0.176E-04 -.169E-04
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.215E+02 0.250E+02 0.674E+01 -.225E+01 0.112E+01 0.293E-04 -.113E-04 -.244E-05
-.188E+02 -.432E+02 -.785E+02 0.222E+02 0.475E+02 0.832E+02 -.338E+01 -.421E+01 -.473E+01 -.532E-05 -.153E-04 -.274E-04
-.421E+02 -.386E+02 0.687E+02 0.469E+02 0.408E+02 -.736E+02 -.483E+01 -.217E+01 0.489E+01 -.211E-04 -.144E-06 0.117E-04
-.944E+00 -.542E+02 -.593E+02 0.208E+01 0.574E+02 0.657E+02 -.117E+01 -.321E+01 -.634E+01 -.157E-04 -.132E-04 -.313E-04
-.203E+02 -.103E+02 -.858E+02 0.198E+02 0.104E+02 0.910E+02 0.551E+00 -.101E+00 -.523E+01 -.103E-04 0.450E-05 -.134E-04
-.936E+02 0.161E+02 -.781E+01 0.985E+02 -.179E+02 0.696E+01 -.490E+01 0.182E+01 0.845E+00 -.288E-04 0.187E-05 -.127E-04
-.362E+02 -.626E+02 0.744E+02 0.392E+02 0.695E+02 -.773E+02 -.299E+01 -.686E+01 0.288E+01 -.437E-05 -.362E-04 -.976E-05
0.145E+02 -.409E+01 -.813E+02 -.146E+02 0.310E+01 0.866E+02 0.434E-01 0.999E+00 -.529E+01 -.452E-06 0.182E-05 0.161E-04
0.416E+02 0.249E+02 0.521E+01 -.448E+02 -.286E+02 -.755E+01 0.324E+01 0.367E+01 0.235E+01 0.779E-06 -.505E-06 0.257E-05
0.404E+02 -.652E+02 -.103E+02 -.425E+02 0.700E+02 0.947E+01 0.214E+01 -.481E+01 0.788E+00 0.261E-05 -.320E-05 0.700E-05
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 0.401E-05 -.562E-04 0.229E-04
0.426E+01 -.354E+02 -.735E+02 -.403E+01 0.359E+02 0.788E+02 -.227E+00 -.558E+00 -.532E+01 0.439E-06 -.252E-04 0.156E-04
0.620E+02 -.147E+02 -.415E+00 -.668E+02 0.124E+02 -.688E+00 0.474E+01 0.232E+01 0.111E+01 0.238E-04 -.199E-04 0.156E-04
-.353E+02 -.889E+02 0.867E+02 0.373E+02 0.952E+02 -.918E+02 -.203E+01 -.628E+01 0.504E+01 0.558E-05 -.258E-04 -.240E-04
-.371E+02 -.903E+02 -.711E+02 0.375E+02 0.963E+02 0.767E+02 -.338E+00 -.605E+01 -.568E+01 -.158E-04 -.430E-04 0.696E-05
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.725E+00 0.157E+00 0.298E+01 0.220E-04 0.840E-05 -.316E-05
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 0.472E-05 -.369E-05 -.683E-05
0.374E+02 0.436E+02 -.228E+00 -.400E+02 -.450E+02 0.121E+01 0.263E+01 0.134E+01 -.983E+00 -.257E-04 -.376E-05 0.117E-04
0.705E+01 0.131E+01 0.522E+02 -.759E+01 0.471E+00 -.547E+02 0.539E+00 -.179E+01 0.249E+01 -.319E-05 0.146E-04 -.104E-04
0.374E+02 -.278E+01 -.277E+02 -.398E+02 0.479E+01 0.279E+02 0.231E+01 -.201E+01 -.201E+00 -.733E-05 0.985E-06 0.348E-06
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.598E+02 0.254E+02 0.110E+01 0.286E+01 -.396E+00 0.496E-05 0.131E-05 -.179E-04
-.282E+02 -.579E+02 -.551E+02 0.295E+02 0.647E+02 0.567E+02 -.132E+01 -.686E+01 -.167E+01 0.328E-05 0.883E-05 -.117E-04
-.756E+02 0.571E+02 -.448E+02 0.812E+02 -.613E+02 0.463E+02 -.566E+01 0.413E+01 -.148E+01 0.762E-05 0.669E-06 -.277E-04
-.702E+02 0.116E+02 0.648E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.154E+01 0.478E+01 0.306E-04 0.376E-04 -.339E-05
-.350E+02 0.832E+02 -.331E+02 0.369E+02 -.886E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 0.761E-05 0.105E-04 0.343E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.588E+02 -.319E+02 0.114E-12 -.256E-12 0.142E-13 -.395E+02 0.588E+02 0.319E+02 0.637E-03 -.146E-02 0.757E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23031 10.56478 4.71038 0.008225 -0.002144 -0.001612
7.78906 7.96171 3.97810 -0.000798 -0.009457 0.004902
3.88320 9.14033 3.22927 0.000390 0.000359 -0.001638
19.57573 12.75193 7.47963 0.011975 0.012269 -0.000353
16.68158 11.59832 7.50134 0.011263 0.004218 0.007834
18.07759 15.49393 7.47780 -0.002272 0.000116 -0.001921
7.84799 9.82506 4.08391 0.007013 -0.005227 -0.008077
4.82989 10.73430 3.49510 0.001420 -0.000306 0.006763
10.59293 10.80954 5.22521 -0.005702 -0.007789 -0.005598
13.26519 9.51800 5.23323 0.005414 -0.002948 0.004127
11.02326 8.46681 7.09036 -0.003493 -0.002828 0.006121
18.39222 11.47553 6.76135 0.006944 0.003891 0.005975
19.50523 14.48476 6.80682 -0.006607 0.000460 -0.006302
19.29976 8.42299 6.70733 0.017059 0.003825 0.008443
17.35342 6.39390 5.65100 -0.011226 0.032173 0.003961
17.19876 7.31229 8.57437 0.024528 -0.002383 0.063024
8.22521 10.48576 2.61622 0.001949 -0.010008 -0.011427
9.04894 10.23025 5.14675 -0.010643 -0.001443 -0.002889
5.56552 11.25088 2.08127 -0.002950 0.000649 -0.000772
3.77015 11.95717 3.90022 0.003012 0.000168 0.002648
18.31945 11.64119 5.11596 -0.009023 0.009162 0.015196
18.98362 9.98102 7.12545 0.007782 -0.000511 -0.004419
19.37840 14.26912 5.14928 0.011435 -0.000917 0.002316
20.93305 15.31222 7.04191 0.011078 0.007076 0.000858
11.63465 9.55103 5.84903 -0.009674 -0.004418 0.006447
10.14909 9.22248 8.37170 -0.005381 0.001531 -0.000539
13.92114 11.11285 5.32380 -0.006113 0.023922 -0.015500
17.94035 7.37898 6.97974 -0.005029 -0.010324 -0.039165
18.25590 7.68779 9.87975 0.006860 0.001542 -0.002657
18.40326 5.14062 5.09076 -0.006390 -0.000432 -0.006169
5.88233 9.99242 5.58741 -0.003027 0.001568 0.002371
6.46614 11.58139 5.07264 -0.000766 0.002640 -0.002723
7.46055 10.88954 2.15451 -0.001992 -0.000784 -0.001344
7.63459 7.50137 4.96526 -0.005579 -0.005905 0.008384
8.74055 7.58057 3.57689 -0.001533 0.000798 -0.000056
6.98607 7.61940 3.30775 -0.005090 0.002584 -0.002329
3.08785 9.26453 2.47840 -0.000738 0.001621 -0.001296
3.41703 8.78558 4.16217 -0.001616 0.004389 -0.003451
4.55549 8.34418 2.87516 -0.004724 -0.001967 -0.000830
5.00983 11.71295 1.43387 -0.001965 0.002886 -0.002130
2.91819 11.71011 4.29054 0.002200 -0.004098 0.000145
11.08389 11.20873 3.87732 0.007784 0.007669 -0.005886
10.55823 11.98590 6.14011 -0.000391 0.012183 0.013686
13.98786 8.47246 6.02378 -0.000185 -0.003446 -0.005019
13.33058 9.17209 3.78328 -0.008300 -0.018154 -0.026073
10.07902 7.48372 6.48637 0.000140 -0.000996 -0.003481
12.20723 7.78157 7.67961 0.000487 -0.000364 -0.002563
9.20065 9.55264 8.20753 -0.000951 -0.004988 -0.004800
10.62877 9.83105 9.03139 -0.000493 0.001352 -0.000309
14.61243 11.41231 4.63954 0.002897 -0.012906 -0.027738
14.09638 11.55761 6.22169 -0.037168 0.000107 0.003090
19.45171 12.78253 8.57584 0.001711 -0.000303 -0.002013
20.59766 12.37704 7.29275 0.012299 0.004785 -0.001344
18.69129 12.48766 4.78864 -0.004869 -0.007132 0.001303
16.68342 11.39999 8.58298 0.013127 0.008176 0.022272
16.02391 10.85723 7.02341 0.016493 -0.016950 0.014162
16.24614 12.59636 7.33529 0.006000 -0.004150 0.007692
18.05429 16.50235 7.03654 0.001910 0.001606 0.001133
18.13861 15.60448 8.57205 0.002415 0.002574 -0.003836
17.11526 15.01099 7.24990 0.002341 0.001240 0.001910
19.61660 15.01769 4.57971 0.001917 -0.001545 0.000501
20.94343 16.01307 7.71106 -0.000172 0.005559 0.003606
19.64603 8.32171 5.25575 -0.003483 0.001641 0.007041
20.47583 8.01538 7.52917 -0.001315 0.002112 -0.000839
16.09992 5.75517 6.14382 -0.002443 0.000652 0.002730
17.10798 7.25184 4.45737 0.000844 -0.002385 0.007107
16.08356 8.30012 8.67026 -0.008188 -0.003359 -0.000734
16.68435 5.92322 8.75210 0.001393 -0.001189 -0.004713
18.45334 8.66014 10.10429 -0.008131 -0.019059 -0.009024
19.06729 7.10601 10.07753 -0.023590 0.016340 -0.007473
19.14169 5.36218 4.42723 0.001528 0.001785 -0.009513
18.68953 4.38527 5.70913 0.000174 -0.014818 0.002807
-----------------------------------------------------------------------------------
total drift: 0.024646 -0.042283 0.014586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4998975353 eV
energy without entropy= -383.5498711466 energy(sigma->0) = -383.51655541
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.962 0.266 1.905
10 0.679 0.985 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 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 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 729.777
User time (sec): 651.625
System time (sec): 78.152
Elapsed time (sec): 730.628
Maximum memory used (kb): 1306184.
Average memory used (kb): N/A
Minor page faults: 387345
Major page faults: 0
Voluntary context switches: 13478