iterations/neb0_image06_iter2_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:07:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.358 0.536 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.463 0.520 0.413- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.519 0.389 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.578 0.419- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.178 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.606 0.635 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.66
22 0.601 0.455 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.630 0.581 0.487- 14 1.74 15 1.75 16 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.73
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.11
33 0.366 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.495 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.464 0.486 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.500 0.422 0.418- 5 1.10
56 0.518 0.411 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.471 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.609 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358471510 0.535818620 0.422961100
0.371068770 0.426850520 0.569411200
0.462777050 0.520348720 0.412502000
0.583490350 0.346840410 0.308904440
0.519461620 0.389100550 0.462513180
0.506637220 0.247149470 0.267355330
0.339433100 0.502815880 0.534017020
0.413711960 0.577938720 0.418774350
0.234183800 0.486440430 0.556689970
0.178497660 0.403366010 0.679966860
0.230138570 0.337709680 0.524187330
0.578712540 0.380404990 0.425888940
0.567539380 0.257753040 0.290994370
0.645091790 0.500292030 0.459564890
0.635851030 0.608924620 0.596945630
0.605710710 0.635029850 0.407170030
0.342674170 0.563087690 0.609282130
0.286514640 0.480827140 0.526081260
0.415310500 0.622356630 0.513871580
0.414032700 0.628824950 0.330988400
0.607340890 0.331336280 0.493911470
0.601362250 0.455447400 0.430910380
0.582820660 0.219122310 0.385266970
0.597257250 0.220758140 0.211107060
0.214534020 0.407720920 0.588122630
0.231357170 0.350074420 0.410570480
0.130991110 0.451700250 0.672786220
0.629595250 0.581374660 0.486629590
0.616701900 0.615984250 0.297574200
0.688865660 0.628735730 0.633097580
0.358022850 0.495385870 0.372927150
0.333538890 0.572990890 0.400962000
0.366461040 0.595221040 0.596226130
0.367747870 0.385852510 0.520913070
0.358394060 0.408793710 0.633914960
0.406780780 0.437827790 0.577704550
0.494563810 0.547984160 0.411726180
0.461355950 0.489747550 0.351527730
0.463744070 0.486184420 0.469927200
0.440568130 0.651662300 0.524158410
0.442375550 0.637633980 0.302218340
0.228395300 0.532085810 0.634704340
0.208658970 0.512984560 0.478992960
0.165605930 0.331669800 0.688100320
0.201533300 0.427704380 0.761868100
0.276064350 0.316020210 0.549096490
0.197004470 0.284291140 0.544461580
0.257790220 0.374076890 0.382631150
0.202881980 0.360740830 0.376563970
0.130793080 0.499286570 0.696567650
0.108317520 0.445765630 0.623022210
0.564074820 0.378608320 0.262961580
0.618817760 0.351985920 0.289314730
0.605789060 0.284196360 0.476428690
0.500351230 0.422068580 0.417968660
0.518243700 0.410588630 0.530036930
0.502671950 0.340198360 0.464902670
0.497300430 0.194046150 0.262698990
0.497406720 0.271331930 0.203979360
0.486214800 0.270078180 0.320082770
0.585477800 0.170775710 0.383020380
0.584048150 0.216746030 0.152386300
0.667097330 0.471479210 0.540206230
0.676824000 0.499865020 0.382917850
0.608572040 0.671181440 0.603744480
0.619717500 0.556008700 0.658971530
0.555975430 0.634114350 0.415334530
0.622640310 0.703804390 0.425857760
0.600445930 0.577238480 0.268059030
0.648383690 0.619295500 0.273765250
0.710233640 0.591582060 0.651152900
0.705812320 0.667888620 0.606034590
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)
0.35847151 0.53581862 0.42296110
0.37106877 0.42685052 0.56941120
0.46277705 0.52034872 0.41250200
0.58349035 0.34684041 0.30890444
0.51946162 0.38910055 0.46251318
0.50663722 0.24714947 0.26735533
0.33943310 0.50281588 0.53401702
0.41371196 0.57793872 0.41877435
0.23418380 0.48644043 0.55668997
0.17849766 0.40336601 0.67996686
0.23013857 0.33770968 0.52418733
0.57871254 0.38040499 0.42588894
0.56753938 0.25775304 0.29099437
0.64509179 0.50029203 0.45956489
0.63585103 0.60892462 0.59694563
0.60571071 0.63502985 0.40717003
0.34267417 0.56308769 0.60928213
0.28651464 0.48082714 0.52608126
0.41531050 0.62235663 0.51387158
0.41403270 0.62882495 0.33098840
0.60734089 0.33133628 0.49391147
0.60136225 0.45544740 0.43091038
0.58282066 0.21912231 0.38526697
0.59725725 0.22075814 0.21110706
0.21453402 0.40772092 0.58812263
0.23135717 0.35007442 0.41057048
0.13099111 0.45170025 0.67278622
0.62959525 0.58137466 0.48662959
0.61670190 0.61598425 0.29757420
0.68886566 0.62873573 0.63309758
0.35802285 0.49538587 0.37292715
0.33353889 0.57299089 0.40096200
0.36646104 0.59522104 0.59622613
0.36774787 0.38585251 0.52091307
0.35839406 0.40879371 0.63391496
0.40678078 0.43782779 0.57770455
0.49456381 0.54798416 0.41172618
0.46135595 0.48974755 0.35152773
0.46374407 0.48618442 0.46992720
0.44056813 0.65166230 0.52415841
0.44237555 0.63763398 0.30221834
0.22839530 0.53208581 0.63470434
0.20865897 0.51298456 0.47899296
0.16560593 0.33166980 0.68810032
0.20153330 0.42770438 0.76186810
0.27606435 0.31602021 0.54909649
0.19700447 0.28429114 0.54446158
0.25779022 0.37407689 0.38263115
0.20288198 0.36074083 0.37656397
0.13079308 0.49928657 0.69656765
0.10831752 0.44576563 0.62302221
0.56407482 0.37860832 0.26296158
0.61881776 0.35198592 0.28931473
0.60578906 0.28419636 0.47642869
0.50035123 0.42206858 0.41796866
0.51824370 0.41058863 0.53003693
0.50267195 0.34019836 0.46490267
0.49730043 0.19404615 0.26269899
0.49740672 0.27133193 0.20397936
0.48621480 0.27007818 0.32008277
0.58547780 0.17077571 0.38302038
0.58404815 0.21674603 0.15238630
0.66709733 0.47147921 0.54020623
0.67682400 0.49986502 0.38291785
0.60857204 0.67118144 0.60374448
0.61971750 0.55600870 0.65897153
0.55597543 0.63411435 0.41533453
0.62264031 0.70380439 0.42585776
0.60044593 0.57723848 0.26805903
0.64838369 0.61929550 0.27376525
0.71023364 0.59158206 0.65115290
0.70581232 0.66788862 0.60603459
position of ions in cartesian coordinates (Angst):
10.75414530 10.71637240 6.34441650
11.13206310 8.53701040 8.54116800
13.88331150 10.40697440 6.18753000
17.50471050 6.93680820 4.63356660
15.58384860 7.78201100 6.93769770
15.19911660 4.94298940 4.01032995
10.18299300 10.05631760 8.01025530
12.41135880 11.55877440 6.28161525
7.02551400 9.72880860 8.35034955
5.35492980 8.06732020 10.19950290
6.90415710 6.75419360 7.86280995
17.36137620 7.60809980 6.38833410
17.02618140 5.15506080 4.36491555
19.35275370 10.00584060 6.89347335
19.07553090 12.17849240 8.95418445
18.17132130 12.70059700 6.10755045
10.28022510 11.26175380 9.13923195
8.59543920 9.61654280 7.89121890
12.45931500 12.44713260 7.70807370
12.42098100 12.57649900 4.96482600
18.22022670 6.62672560 7.40867205
18.04086750 9.10894800 6.46365570
17.48461980 4.38244620 5.77900455
17.91771750 4.41516280 3.16660590
6.43602060 8.15441840 8.82183945
6.94071510 7.00148840 6.15855720
3.92973330 9.03400500 10.09179330
18.88785750 11.62749320 7.29944385
18.50105700 12.31968500 4.46361300
20.66596980 12.57471460 9.49646370
10.74068550 9.90771740 5.59390725
10.00616670 11.45981780 6.01443000
10.99383120 11.90442080 8.94339195
11.03243610 7.71705020 7.81369605
10.75182180 8.17587420 9.50872440
12.20342340 8.75655580 8.66556825
14.83691430 10.95968320 6.17589270
13.84067850 9.79495100 5.27291595
13.91232210 9.72368840 7.04890800
13.21704390 13.03324600 7.86237615
13.27126650 12.75267960 4.53327510
6.85185900 10.64171620 9.52056510
6.25976910 10.25969120 7.18489440
4.96817790 6.63339600 10.32150480
6.04599900 8.55408760 11.42802150
8.28193050 6.32040420 8.23644735
5.91013410 5.68582280 8.16692370
7.73370660 7.48153780 5.73946725
6.08645940 7.21481660 5.64845955
3.92379240 9.98573140 10.44851475
3.24952560 8.91531260 9.34533315
16.92224460 7.57216640 3.94442370
18.56453280 7.03971840 4.33972095
18.17367180 5.68392720 7.14643035
15.01053690 8.44137160 6.26952990
15.54731100 8.21177260 7.95055395
15.08015850 6.80396720 6.97354005
14.91901290 3.88092300 3.94048485
14.92220160 5.42663860 3.05969040
14.58644400 5.40156360 4.80124155
17.56433400 3.41551420 5.74530570
17.52144450 4.33492060 2.28579450
20.01291990 9.42958420 8.10309345
20.30472000 9.99730040 5.74376775
18.25716120 13.42362880 9.05616720
18.59152500 11.12017400 9.88457295
16.67926290 12.68228700 6.23001795
18.67920930 14.07608780 6.38786640
18.01337790 11.54476960 4.02088545
19.45151070 12.38591000 4.10647875
21.30700920 11.83164120 9.76729350
21.17436960 13.35777240 9.09051885
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2396
Maximum index for augmentation-charges 4249 (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 : 306
total energy-change (2. order) : 0.1620484E+04 (-0.4227957E+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 = 15285.61762860
-Hartree energ DENC = -20803.16949146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95608275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02414343
eigenvalues EBANDS = -931.79422337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.48409213 eV
energy without entropy = 1620.45994871 energy(sigma->0) = 1620.47604432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319114E+04 (-0.1240960E+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 = 15285.61762860
-Hartree energ DENC = -20803.16949146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95608275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01469038
eigenvalues EBANDS = -2250.86986627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.36961543 eV
energy without entropy = 301.38430581 energy(sigma->0) = 301.37451222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6590295E+03 (-0.6543056E+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 = 15285.61762860
-Hartree energ DENC = -20803.16949146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95608275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01302222
eigenvalues EBANDS = -2909.92704299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.65984869 eV
energy without entropy = -357.67287091 energy(sigma->0) = -357.66418943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7545598E+02 (-0.7517999E+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 = 15285.61762860
-Hartree energ DENC = -20803.16949146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95608275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03025687
eigenvalues EBANDS = -2985.40025979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11583084 eV
energy without entropy = -433.14608771 energy(sigma->0) = -433.12591647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1696752E+01 (-0.1694299E+01)
number of electron 184.0000031 magnetization
augmentation part 8.2944412 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42627E+01
rms(prec ) = 0.44253E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -20803.16949146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95608275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046280
eigenvalues EBANDS = -2987.09721765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81258277 eV
energy without entropy = -434.84304557 energy(sigma->0) = -434.82273703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4594131E+02 (-0.1505262E+02)
number of electron 184.0000027 magnetization
augmentation part 6.3944746 magnetization
Broyden mixing:
rms(total) = 0.20852E+01 rms(broyden)= 0.20844E+01
rms(prec ) = 0.21230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21229.41057239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.27350285
PAW double counting = 10125.58255993 -9980.09765062
entropy T*S EENTRO = 0.03908380
eigenvalues EBANDS = -2535.11752819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.87127043 eV
energy without entropy = -388.91035422 energy(sigma->0) = -388.88429836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3475314E+01 (-0.1252748E+01)
number of electron 184.0000027 magnetization
augmentation part 6.1016085 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21368.58605582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43491702
PAW double counting = 15029.56123419 -14884.78952438
entropy T*S EENTRO = 0.03831179
eigenvalues EBANDS = -2399.91417357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39595657 eV
energy without entropy = -385.43426836 energy(sigma->0) = -385.40872717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430539E+01 (-0.2238374E+00)
number of electron 184.0000027 magnetization
augmentation part 6.1971564 magnetization
Broyden mixing:
rms(total) = 0.42673E+00 rms(broyden)= 0.42667E+00
rms(prec ) = 0.44559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2711 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21439.95418885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.42478497
PAW double counting = 17268.29983969 -17123.74255985
entropy T*S EENTRO = 0.02112778
eigenvalues EBANDS = -2330.87375553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96541760 eV
energy without entropy = -383.98654538 energy(sigma->0) = -383.97246019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5645884E+00 (-0.7744581E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1671783 magnetization
Broyden mixing:
rms(total) = 0.10117E+00 rms(broyden)= 0.10105E+00
rms(prec ) = 0.11980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
2.3097 1.1038 0.9834 0.9834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21520.13473194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59297028
PAW double counting = 18932.57783358 -18788.32259905
entropy T*S EENTRO = 0.02938697
eigenvalues EBANDS = -2254.00302326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40082923 eV
energy without entropy = -383.43021620 energy(sigma->0) = -383.41062488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5686974E-01 (-0.1104420E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1562035 magnetization
Broyden mixing:
rms(total) = 0.80620E-01 rms(broyden)= 0.80568E-01
rms(prec ) = 0.96229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
2.2754 1.2628 0.9270 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21538.80579762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13968644
PAW double counting = 19016.67371398 -18872.38509237
entropy T*S EENTRO = 0.04139755
eigenvalues EBANDS = -2235.86720166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34395949 eV
energy without entropy = -383.38535703 energy(sigma->0) = -383.35775867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.7843765E-02 (-0.2451989E-01)
number of electron 184.0000027 magnetization
augmentation part 6.1543171 magnetization
Broyden mixing:
rms(total) = 0.10915E+00 rms(broyden)= 0.10879E+00
rms(prec ) = 0.12658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.1448 1.7396 1.0662 1.0662 0.5948 0.5948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21551.02509935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35925963
PAW double counting = 19003.86937308 -18859.52422023
entropy T*S EENTRO = 0.03989668
eigenvalues EBANDS = -2223.91465973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33611572 eV
energy without entropy = -383.37601240 energy(sigma->0) = -383.34941461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2507735E-01 (-0.2781634E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1553604 magnetization
Broyden mixing:
rms(total) = 0.46369E-01 rms(broyden)= 0.45784E-01
rms(prec ) = 0.59940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
2.2970 2.2970 1.1213 1.1213 0.9168 0.6494 0.4339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21560.38471719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52711621
PAW double counting = 18988.05258991 -18843.66999010
entropy T*S EENTRO = 0.03988291
eigenvalues EBANDS = -2214.73525431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31103837 eV
energy without entropy = -383.35092128 energy(sigma->0) = -383.32433267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1305353E-01 (-0.2145771E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1539038 magnetization
Broyden mixing:
rms(total) = 0.23435E-01 rms(broyden)= 0.23416E-01
rms(prec ) = 0.35293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
2.6583 2.6583 1.0637 1.0637 0.9713 0.9713 0.5220 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21578.59601999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87465394
PAW double counting = 18990.59866360 -18846.17017289
entropy T*S EENTRO = 0.03939564
eigenvalues EBANDS = -2196.90383933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29798484 eV
energy without entropy = -383.33738048 energy(sigma->0) = -383.31111672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3768884E-03 (-0.1506977E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1502090 magnetization
Broyden mixing:
rms(total) = 0.26275E-01 rms(broyden)= 0.26166E-01
rms(prec ) = 0.33328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
2.9192 2.5793 1.1179 1.1179 1.0360 1.0360 0.5377 0.5377 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21592.64150468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09931424
PAW double counting = 18971.25294827 -18826.79976897
entropy T*S EENTRO = 0.03734812
eigenvalues EBANDS = -2183.10603291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29836172 eV
energy without entropy = -383.33570984 energy(sigma->0) = -383.31081110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6796421E-02 (-0.9816757E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1487760 magnetization
Broyden mixing:
rms(total) = 0.19001E-01 rms(broyden)= 0.18881E-01
rms(prec ) = 0.24689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
3.3978 2.4988 1.2447 1.2447 0.9924 0.9924 0.9923 0.4982 0.4982 0.4649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21599.10667866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16871699
PAW double counting = 18957.84162248 -18813.38350173
entropy T*S EENTRO = 0.03940542
eigenvalues EBANDS = -2176.72405683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30515815 eV
energy without entropy = -383.34456356 energy(sigma->0) = -383.31829328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8410752E-02 (-0.4466690E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1488469 magnetization
Broyden mixing:
rms(total) = 0.93334E-02 rms(broyden)= 0.92856E-02
rms(prec ) = 0.13899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
4.2251 2.3522 2.3522 1.1520 1.1520 1.0456 1.0456 0.8947 0.4916 0.4916
0.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21606.51070462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23302722
PAW double counting = 18941.98817687 -18797.51995304
entropy T*S EENTRO = 0.03810427
eigenvalues EBANDS = -2169.40155378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31356890 eV
energy without entropy = -383.35167317 energy(sigma->0) = -383.32627032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1441440E-01 (-0.4146953E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1488476 magnetization
Broyden mixing:
rms(total) = 0.53418E-02 rms(broyden)= 0.53374E-02
rms(prec ) = 0.76612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
5.3602 2.5577 2.4016 1.1919 0.9695 0.9695 1.0974 1.0974 0.9274 0.4924
0.4924 0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21614.97400677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29201735
PAW double counting = 18932.87887076 -18788.40876145
entropy T*S EENTRO = 0.03847215
eigenvalues EBANDS = -2161.01390954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32798330 eV
energy without entropy = -383.36645545 energy(sigma->0) = -383.34080735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7783575E-02 (-0.1225452E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1491058 magnetization
Broyden mixing:
rms(total) = 0.42281E-02 rms(broyden)= 0.42219E-02
rms(prec ) = 0.56008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
5.6663 2.6411 2.4552 1.2255 1.2255 1.1973 1.0116 1.0116 0.8947 0.8947
0.4923 0.4923 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21618.08941838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29747380
PAW double counting = 18928.42513580 -18783.95280714
entropy T*S EENTRO = 0.03854546
eigenvalues EBANDS = -2157.91403061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33576687 eV
energy without entropy = -383.37431234 energy(sigma->0) = -383.34861536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8350786E-02 (-0.5954157E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1484876 magnetization
Broyden mixing:
rms(total) = 0.37740E-02 rms(broyden)= 0.37706E-02
rms(prec ) = 0.46324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
6.5081 3.4286 2.3954 2.1146 1.1891 1.1891 0.9374 0.9374 0.9935 0.9935
0.8348 0.4933 0.4933 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21619.29226306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29179369
PAW double counting = 18936.01507523 -18791.54391399
entropy T*S EENTRO = 0.03864907
eigenvalues EBANDS = -2156.71279280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34411766 eV
energy without entropy = -383.38276673 energy(sigma->0) = -383.35700068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7612418E-02 (-0.5269903E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1484831 magnetization
Broyden mixing:
rms(total) = 0.27785E-02 rms(broyden)= 0.27782E-02
rms(prec ) = 0.32489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
7.0958 3.5559 2.3415 2.3415 0.9948 0.9948 1.1413 1.1413 0.9325 0.9325
0.9677 0.9677 0.4928 0.4928 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.35713938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27879820
PAW double counting = 18943.27945662 -18798.80787471
entropy T*S EENTRO = 0.03866316
eigenvalues EBANDS = -2155.64296815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35173007 eV
energy without entropy = -383.39039323 energy(sigma->0) = -383.36461779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1971025E-02 (-0.1086897E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1485720 magnetization
Broyden mixing:
rms(total) = 0.11244E-02 rms(broyden)= 0.11106E-02
rms(prec ) = 0.14468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
7.4006 3.8121 2.3901 2.3901 1.2341 1.2341 0.9162 0.9162 1.0031 1.0031
1.0224 1.0224 0.9052 0.4928 0.4928 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.58796286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27617993
PAW double counting = 18942.68459309 -18798.21209110
entropy T*S EENTRO = 0.03848906
eigenvalues EBANDS = -2155.41224341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35370110 eV
energy without entropy = -383.39219016 energy(sigma->0) = -383.36653079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1795300E-02 (-0.7593815E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1485321 magnetization
Broyden mixing:
rms(total) = 0.96730E-03 rms(broyden)= 0.96513E-03
rms(prec ) = 0.11641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7404
7.9494 4.3339 2.5247 2.5247 1.7505 1.1955 1.1955 0.9728 0.9728 1.0339
1.0339 0.9352 0.8641 0.8641 0.4929 0.4929 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.67478186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27312881
PAW double counting = 18942.55037469 -18798.07769118
entropy T*S EENTRO = 0.03846547
eigenvalues EBANDS = -2155.32432652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35549640 eV
energy without entropy = -383.39396187 energy(sigma->0) = -383.36831822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9842462E-03 (-0.4676975E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1484532 magnetization
Broyden mixing:
rms(total) = 0.84691E-03 rms(broyden)= 0.84630E-03
rms(prec ) = 0.97859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
8.3075 4.7467 2.6437 2.6437 1.7522 1.4522 0.9257 0.9257 1.0861 1.0861
1.0696 1.0696 0.9793 0.8834 0.8834 0.4929 0.4929 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.75204139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27253606
PAW double counting = 18942.12254328 -18797.64997565
entropy T*S EENTRO = 0.03845924
eigenvalues EBANDS = -2155.24733636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35648065 eV
energy without entropy = -383.39493988 energy(sigma->0) = -383.36930039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3886034E-03 (-0.1339775E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1484476 magnetization
Broyden mixing:
rms(total) = 0.38330E-03 rms(broyden)= 0.37949E-03
rms(prec ) = 0.45956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
8.4280 5.0602 2.7622 2.6247 2.0721 1.2098 1.2098 1.2377 1.2377 0.9730
0.9730 1.0128 1.0128 0.9254 0.8223 0.8223 0.4929 0.4929 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.75858018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27191290
PAW double counting = 18941.40118283 -18796.92867584
entropy T*S EENTRO = 0.03851023
eigenvalues EBANDS = -2155.24055338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35686925 eV
energy without entropy = -383.39537948 energy(sigma->0) = -383.36970599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1761892E-03 (-0.8041645E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1484523 magnetization
Broyden mixing:
rms(total) = 0.25261E-03 rms(broyden)= 0.25200E-03
rms(prec ) = 0.31120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
8.4804 5.1744 2.9398 2.5356 1.9890 1.3439 1.3439 1.2489 1.2489 0.9335
0.9335 1.0058 1.0058 0.9778 0.9778 0.8181 0.8181 0.4929 0.4929 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.77121842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27198879
PAW double counting = 18941.02721514 -18796.55477872
entropy T*S EENTRO = 0.03849813
eigenvalues EBANDS = -2155.22808455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35704544 eV
energy without entropy = -383.39554357 energy(sigma->0) = -383.36987815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8041930E-04 (-0.3289673E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1484816 magnetization
Broyden mixing:
rms(total) = 0.18576E-03 rms(broyden)= 0.18545E-03
rms(prec ) = 0.23061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
8.6434 5.4728 3.1141 2.5060 2.0014 2.0014 1.2824 1.2824 1.1735 1.1735
0.9681 0.9681 1.0215 1.0215 0.4929 0.4929 0.4502 0.9929 0.8657 0.8657
0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.77083039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27184078
PAW double counting = 18940.96617712 -18796.49365876
entropy T*S EENTRO = 0.03850537
eigenvalues EBANDS = -2155.22849416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35712586 eV
energy without entropy = -383.39563123 energy(sigma->0) = -383.36996098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8808752E-04 (-0.3435165E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1484887 magnetization
Broyden mixing:
rms(total) = 0.16299E-03 rms(broyden)= 0.16293E-03
rms(prec ) = 0.18580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
8.7744 5.6730 3.4132 2.3532 2.3532 2.0803 1.2977 1.2977 1.2322 1.2322
0.4929 0.4929 0.4502 0.9406 0.9406 1.0298 1.0298 0.9318 0.9318 0.9813
0.8272 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.77249005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27174835
PAW double counting = 18940.99491885 -18796.52238707
entropy T*S EENTRO = 0.03850057
eigenvalues EBANDS = -2155.22683878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35721395 eV
energy without entropy = -383.39571451 energy(sigma->0) = -383.37004747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3201845E-04 (-0.1541193E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1484843 magnetization
Broyden mixing:
rms(total) = 0.10381E-03 rms(broyden)= 0.10371E-03
rms(prec ) = 0.12069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
8.8239 5.9854 3.7810 2.5771 2.5771 1.9709 1.4507 1.4507 1.3124 1.1822
1.1822 1.2087 0.9593 0.9593 1.0022 1.0022 0.4929 0.4929 0.4502 0.8545
0.8545 0.8174 0.8174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.77442870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27186248
PAW double counting = 18941.03100187 -18796.55849562
entropy T*S EENTRO = 0.03849986
eigenvalues EBANDS = -2155.22502005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35724596 eV
energy without entropy = -383.39574583 energy(sigma->0) = -383.37007925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2476395E-04 (-0.1416848E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1484652 magnetization
Broyden mixing:
rms(total) = 0.90361E-04 rms(broyden)= 0.90254E-04
rms(prec ) = 0.99172E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8348
8.8852 6.3002 4.2133 2.7435 2.4924 1.3439 1.3439 1.6295 1.5195 1.4468
1.2229 1.2229 0.9534 0.9534 0.4502 0.4929 0.4929 1.0024 1.0024 0.9466
0.9466 0.8184 0.8184 0.7926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.77326239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27194934
PAW double counting = 18941.10031438 -18796.62786725
entropy T*S EENTRO = 0.03850275
eigenvalues EBANDS = -2155.22624175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35727073 eV
energy without entropy = -383.39577348 energy(sigma->0) = -383.37010498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7462524E-05 (-0.4487698E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1484652 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15285.61762860
-Hartree energ DENC = -21620.77192924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27188658
PAW double counting = 18941.07768251 -18796.60521787
entropy T*S EENTRO = 0.03850347
eigenvalues EBANDS = -2155.22753783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35727819 eV
energy without entropy = -383.39578166 energy(sigma->0) = -383.37011268
--------------------------------------------------------------------------------------------------------
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 -57.6074 2 -57.5319 3 -57.9289 4 -57.7170 5 -57.5629
6 -58.0447 7 -93.1733 8 -93.4648 9 -93.2771 10 -92.9915
11 -92.9459 12 -93.2458 13 -93.6108 14 -93.3176 15 -93.0465
16 -93.2225 17 -79.4773 18 -79.9079 19 -80.3989 20 -80.1483
21 -79.5560 22 -79.9536 23 -80.5215 24 -80.3008 25 -72.1527
26 -72.3370 27 -72.4791 28 -72.1861 29 -72.7238 30 -72.3692
31 -41.7136 32 -41.6295 33 -43.5324 34 -41.3449 35 -41.2890
36 -41.3769 37 -41.7528 38 -41.8359 39 -41.7415 40 -44.7446
41 -44.5732 42 -40.0347 43 -39.9355 44 -39.9982 45 -39.9907
46 -39.9041 47 -39.9798 48 -43.0500 49 -43.0653 50 -43.1776
51 -43.1914 52 -41.8485 53 -41.7469 54 -43.6322 55 -41.4795
56 -41.4232 57 -41.4535 58 -41.8271 59 -41.8801 60 -41.8138
61 -44.8292 62 -44.7341 63 -40.0777 64 -40.0471 65 -40.1164
66 -40.0937 67 -40.1874 68 -40.1910 69 -43.4241 70 -43.3942
71 -43.0906 72 -43.1044
E-fermi : -5.3277 XC(G=0): -1.0339 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0814 2.00000
2 -24.9092 2.00000
3 -24.5176 2.00000
4 -24.4032 2.00000
5 -24.2757 2.00000
6 -24.2035 2.00000
7 -23.7452 2.00000
8 -23.6807 2.00000
9 -20.9062 2.00000
10 -20.6651 2.00000
11 -20.5326 2.00000
12 -20.4804 2.00000
13 -19.8257 2.00000
14 -19.7133 2.00000
15 -17.3762 2.00000
16 -17.2770 2.00000
17 -16.8985 2.00000
18 -16.7305 2.00000
19 -16.4354 2.00000
20 -16.3151 2.00000
21 -13.7669 2.00000
22 -13.7286 2.00000
23 -13.4803 2.00000
24 -13.3289 2.00000
25 -13.0535 2.00000
26 -12.9563 2.00000
27 -12.5517 2.00000
28 -12.4269 2.00000
29 -12.4053 2.00000
30 -12.3246 2.00000
31 -11.8462 2.00000
32 -11.8022 2.00000
33 -11.7499 2.00000
34 -11.5932 2.00000
35 -11.5063 2.00000
36 -11.4587 2.00000
37 -10.7467 2.00000
38 -10.6312 2.00000
39 -10.3640 2.00000
40 -10.3302 2.00000
41 -10.0967 2.00000
42 -10.0265 2.00000
43 -9.9008 2.00000
44 -9.8418 2.00000
45 -9.8193 2.00000
46 -9.7900 2.00000
47 -9.7397 2.00000
48 -9.6812 2.00000
49 -9.5379 2.00000
50 -9.5006 2.00000
51 -9.3958 2.00000
52 -9.3501 2.00000
53 -9.2285 2.00000
54 -9.1746 2.00000
55 -9.1328 2.00000
56 -9.1025 2.00000
57 -8.8610 2.00000
58 -8.8051 2.00000
59 -8.7731 2.00000
60 -8.6791 2.00000
61 -8.6512 2.00000
62 -8.4668 2.00000
63 -8.3448 2.00000
64 -8.2533 2.00000
65 -8.2398 2.00000
66 -8.1411 2.00000
67 -8.0488 2.00000
68 -8.0034 2.00000
69 -7.8653 2.00000
70 -7.7980 2.00000
71 -7.7547 2.00000
72 -7.5532 2.00000
73 -7.5002 2.00000
74 -7.4181 2.00000
75 -7.3310 2.00000
76 -7.2428 2.00000
77 -7.2094 2.00000
78 -7.1471 2.00000
79 -7.0625 2.00000
80 -7.0116 2.00000
81 -6.8855 2.00000
82 -6.8435 2.00000
83 -6.7323 2.00000
84 -6.6200 2.00000
85 -6.3013 2.00000
86 -6.2437 2.00000
87 -6.0409 2.00001
88 -6.0179 2.00001
89 -5.8913 2.00050
90 -5.5546 2.06808
91 -5.5122 2.03027
92 -5.4625 1.90114
93 -0.9599 -0.00000
94 -0.7128 -0.00000
95 -0.5868 -0.00000
96 -0.4623 -0.00000
97 -0.2898 -0.00000
98 -0.2799 -0.00000
99 -0.1192 -0.00000
100 -0.0355 -0.00000
101 0.0284 0.00000
102 0.1750 0.00000
103 0.2089 0.00000
104 0.2349 0.00000
105 0.2920 0.00000
106 0.3451 0.00000
107 0.4087 0.00000
108 0.4254 0.00000
109 0.4792 0.00000
110 0.5002 0.00000
111 0.5347 0.00000
112 0.5729 0.00000
113 0.6219 0.00000
114 0.6611 0.00000
115 0.7098 0.00000
116 0.7190 0.00000
117 0.7450 0.00000
118 0.7698 0.00000
119 0.8191 0.00000
120 0.8434 0.00000
121 0.8637 0.00000
122 0.8849 0.00000
123 0.9117 0.00000
124 0.9287 0.00000
125 0.9864 0.00000
126 1.0180 0.00000
127 1.0551 0.00000
128 1.0733 0.00000
129 1.0947 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.017 -0.193 -0.113 0.002 -0.030 -0.017
-3.077 1.330 -0.012 0.155 0.082 -0.001 0.017 0.009
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.113 0.082 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.009 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3094.59200 5675.21812 6515.79519 1104.92739 1087.30899 -964.02592
Hartree 5161.69231 7699.57803 8759.49072 885.14104 923.22005 -918.53438
E(xc) -724.13744 -723.60968 -724.22077 0.62697 0.39076 0.01783
Local -10237.26120-15336.92014-17280.05132 -1947.71134 -1997.28657 1894.93128
n-local -63.60421 -63.66673 -66.20610 0.31675 0.65935 1.00008
augment 10.07213 9.29987 11.91457 -2.13336 -0.59692 -0.49173
Kinetic 2734.86656 2717.33781 2759.03289 -41.94270 -13.49017 -12.73721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0171206 -9.9999762 -11.4820706 -0.7752634 0.2054910 0.1599726
in kB -1.9612645 -1.7801928 -2.0440348 -0.1380122 0.0365815 0.0284783
external PRESSURE = -1.9284974 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
-----------------------------------------------------------------------------------------------
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0.183E+02 0.326E+02 0.660E+02 -.219E+02 -.381E+02 -.692E+02 0.351E+01 0.542E+01 0.319E+01 -.616E-04 -.451E-04 -.478E-04
-.899E+02 -.249E+02 0.531E+02 0.966E+02 0.255E+02 -.557E+02 -.670E+01 -.555E+00 0.259E+01 0.246E-04 0.897E-06 -.358E-04
-.788E+02 0.414E+02 -.382E+02 0.832E+02 -.466E+02 0.402E+02 -.449E+01 0.521E+01 -.202E+01 0.144E-03 -.189E-03 0.404E-04
-.676E+02 -.730E+02 0.135E+02 0.711E+02 0.786E+02 -.163E+02 -.356E+01 -.556E+01 0.276E+01 0.105E-03 0.166E-03 -.116E-03
-----------------------------------------------------------------------------------------------
-.433E+02 0.224E+02 0.920E+02 0.270E-12 -.341E-12 -.128E-12 0.433E+02 -.224E+02 -.919E+02 -.393E-02 -.102E-02 0.644E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75415 10.71637 6.34442 0.011206 0.001078 0.005610
11.13206 8.53701 8.54117 0.005992 -0.001539 0.001599
13.88331 10.40697 6.18753 -0.193581 0.258264 0.026487
17.50471 6.93681 4.63357 0.002310 0.012454 0.000690
15.58385 7.78201 6.93770 0.117764 -0.161536 -0.079256
15.19912 4.94299 4.01033 0.003637 0.005796 -0.003709
10.18299 10.05632 8.01026 -0.043146 -0.002347 0.004080
12.41136 11.55877 6.28162 -0.027534 0.064898 -0.018745
7.02551 9.72881 8.35035 -0.015895 -0.028515 0.005829
5.35493 8.06732 10.19950 0.003964 0.014523 -0.005631
6.90416 6.75419 7.86281 -0.010116 0.013404 -0.006189
17.36138 7.60810 6.38833 -0.038816 -0.081503 0.046804
17.02618 5.15506 4.36492 0.000781 -0.005491 -0.009966
19.35275 10.00584 6.89347 0.021158 -0.033754 0.042928
19.07553 12.17849 8.95418 0.215840 0.076496 0.107216
18.17132 12.70060 6.10755 -0.024605 0.018299 0.252237
10.28023 11.26175 9.13923 0.009824 -0.009966 -0.005545
8.59544 9.61654 7.89122 0.027539 -0.005257 -0.002611
12.45931 12.44713 7.70807 0.005203 -0.016111 -0.001291
12.42098 12.57650 4.96483 -0.017996 0.020110 -0.009467
18.22023 6.62673 7.40867 0.024904 0.001434 -0.005658
18.04087 9.10895 6.46366 0.010270 0.042306 -0.013398
17.48462 4.38245 5.77900 -0.014453 -0.000244 -0.004871
17.91772 4.41516 3.16661 -0.002082 0.014587 0.004785
6.43602 8.15442 8.82184 0.005558 0.003829 -0.000076
6.94072 7.00149 6.15856 0.000547 -0.013945 -0.001038
3.92973 9.03401 10.09179 0.000098 -0.005280 0.006713
18.88786 11.62749 7.29944 -0.073990 -0.003117 -0.168226
18.50106 12.31968 4.46361 0.033819 -0.051280 -0.052074
20.66597 12.57471 9.49646 -0.086066 -0.013765 -0.000369
10.74069 9.90772 5.59391 -0.002232 -0.001072 0.000131
10.00617 11.45982 6.01443 0.002410 -0.005605 0.001167
10.99383 11.90442 8.94339 0.001768 0.003803 0.000065
11.03244 7.71705 7.81370 -0.002279 -0.001611 0.001233
10.75182 8.17587 9.50872 0.000441 -0.001634 -0.000153
12.20342 8.75656 8.66557 0.001093 -0.002118 0.000651
14.83691 10.95968 6.17589 -0.007954 -0.001972 0.015393
13.84068 9.79495 5.27292 -0.050440 0.044809 -0.005097
13.91232 9.72369 7.04891 -0.123320 0.208718 -0.053272
13.21704 13.03325 7.86238 -0.001162 0.004858 -0.003172
13.27127 12.75268 4.53328 0.002813 0.008210 0.005894
6.85186 10.64172 9.52057 0.003768 0.002930 -0.002768
6.25977 10.25969 7.18489 0.003515 0.004524 -0.004903
4.96818 6.63340 10.32150 0.003830 -0.002898 0.003165
6.04600 8.55409 11.42802 0.002579 0.003332 0.002727
8.28193 6.32040 8.23645 0.001517 -0.001590 -0.002837
5.91013 5.68582 8.16692 0.000472 0.000171 0.001716
7.73371 7.48154 5.73947 -0.002504 0.001069 0.000454
6.08646 7.21482 5.64846 0.001166 0.001816 0.002702
3.92379 9.98573 10.44851 0.002799 0.000701 -0.001063
3.24953 8.91531 9.34533 0.001524 -0.001112 0.000274
16.92224 7.57217 3.94442 -0.001202 0.000669 -0.006877
18.56453 7.03972 4.33972 0.001859 -0.000244 -0.001589
18.17367 5.68393 7.14643 0.001425 0.005311 -0.000839
15.01054 8.44137 6.26953 0.254828 -0.316283 0.081097
15.54731 8.21177 7.95055 0.007557 -0.005670 -0.000124
15.08016 6.80397 6.97354 0.024982 -0.034134 0.010786
14.91901 3.88092 3.94048 0.002946 -0.002248 0.002556
14.92220 5.42664 3.05969 -0.002633 -0.006026 0.002941
14.58644 5.40156 4.80124 0.003724 -0.006986 0.004075
17.56433 3.41551 5.74531 0.007956 -0.000956 -0.001210
17.52144 4.33492 2.28579 -0.000945 0.000271 -0.003966
20.01292 9.42958 8.10309 -0.002888 0.005005 -0.009333
20.30472 9.99730 5.74377 -0.007741 0.007691 -0.005573
18.25716 13.42363 9.05617 -0.022147 -0.005315 -0.016450
18.59153 11.12017 9.88457 -0.018060 -0.010347 -0.024223
16.67926 12.68229 6.23002 -0.004310 0.003301 -0.021818
18.67921 14.07609 6.38787 -0.002196 -0.002893 -0.033504
18.01338 11.54477 4.02089 -0.020761 -0.012638 -0.030958
19.45151 12.38591 4.10648 0.020054 0.003985 -0.020174
21.30701 11.83164 9.76729 -0.020781 0.022250 -0.014702
21.17437 13.35777 9.09052 -0.013605 -0.023901 0.010720
-----------------------------------------------------------------------------------
total drift: -0.009671 -0.007583 0.023399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3572781906 eV
energy without entropy= -383.3957816563 energy(sigma->0) = -383.37011268
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.673 1.506 0.017 2.197
4 0.672 1.491 0.013 2.176
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
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 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 297.937
User time (sec): 293.491
System time (sec): 4.447
Elapsed time (sec): 298.057
Maximum memory used (kb): 2848456.
Average memory used (kb): N/A
Minor page faults: 241009
Major page faults: 0
Voluntary context switches: 3567