iterations/neb0_image06_iter18_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 01:32:58
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 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.86
4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.520 0.387 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
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 0.413 0.579 0.418- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.337 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 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.480 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 0.330- 41 0.97 8 1.66
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 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 0.407 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 49 1.02 48 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.74 16 1.75 15 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- 72 1.02 71 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 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 0.494 0.548 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.463 0.488 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 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 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 0.502 0.420 0.417- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.339 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 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 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.603- 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 0.620 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)
0.358465900 0.535676730 0.423004510
0.371156860 0.426609040 0.569427050
0.462244510 0.521948200 0.412046300
0.583459250 0.347077700 0.308851320
0.520173150 0.387317760 0.463142360
0.506562700 0.247384220 0.267313930
0.339482950 0.502551520 0.534080410
0.413288460 0.578833410 0.418418950
0.234259140 0.486148830 0.556680790
0.178605280 0.403161360 0.680023330
0.230209100 0.337476360 0.524155580
0.579161720 0.380032340 0.426088360
0.567448890 0.258005410 0.290917040
0.644965780 0.500379350 0.459624840
0.635965280 0.609254270 0.597040190
0.605548940 0.635214500 0.407621040
0.342795920 0.562787000 0.609310430
0.286604620 0.480460360 0.526082350
0.415270290 0.622369830 0.514232690
0.413744400 0.629496030 0.330369850
0.607886470 0.331265080 0.494093440
0.601216200 0.455610610 0.430852720
0.582608900 0.219323340 0.385220020
0.597185620 0.221118690 0.210988640
0.214623560 0.407480620 0.588144320
0.231433140 0.349732540 0.410515810
0.131072570 0.451443010 0.672865080
0.629415200 0.581491210 0.486507970
0.616658050 0.615857250 0.298053840
0.688849380 0.629141990 0.633469820
0.358145360 0.495232170 0.372976970
0.333490230 0.572691790 0.400954030
0.366561330 0.595003350 0.596214150
0.367822110 0.385601410 0.520953580
0.358490250 0.408539310 0.633934770
0.406861250 0.437586120 0.577705710
0.494444820 0.548328550 0.411868800
0.460799870 0.490606540 0.351715250
0.462550810 0.488403480 0.469845930
0.440649600 0.651532890 0.524137490
0.442430910 0.637536850 0.302389890
0.228511620 0.531854740 0.634646410
0.208776130 0.512773460 0.478947730
0.165738240 0.331459840 0.688172130
0.201659580 0.427541500 0.761901750
0.276140250 0.315799310 0.549061810
0.197080110 0.284071940 0.544496120
0.257856680 0.373841700 0.382651670
0.202962770 0.360533370 0.376597690
0.130900630 0.499067160 0.696557050
0.108424740 0.445518950 0.623061380
0.564002160 0.378862570 0.262974590
0.618747970 0.352219880 0.289223040
0.605793250 0.284250540 0.476475840
0.501734630 0.419530350 0.417295770
0.518370620 0.410336850 0.529952940
0.502875760 0.338843820 0.465506700
0.497258360 0.194256290 0.262728550
0.497271370 0.271514770 0.203958440
0.486162980 0.270226810 0.320140780
0.585463830 0.171022560 0.382955120
0.583963520 0.216982890 0.152340290
0.667020700 0.471726100 0.540232890
0.676690990 0.500108990 0.382907110
0.608461410 0.671271870 0.603486680
0.619617480 0.556259170 0.658510530
0.555780140 0.634447860 0.415164470
0.622543420 0.704114320 0.425557210
0.600285050 0.577497610 0.267835700
0.648290580 0.619518600 0.273661860
0.710115150 0.591857990 0.651104300
0.705723100 0.668103540 0.606140230
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)
0.35846590 0.53567673 0.42300451
0.37115686 0.42660904 0.56942705
0.46224451 0.52194820 0.41204630
0.58345925 0.34707770 0.30885132
0.52017315 0.38731776 0.46314236
0.50656270 0.24738422 0.26731393
0.33948295 0.50255152 0.53408041
0.41328846 0.57883341 0.41841895
0.23425914 0.48614883 0.55668079
0.17860528 0.40316136 0.68002333
0.23020910 0.33747636 0.52415558
0.57916172 0.38003234 0.42608836
0.56744889 0.25800541 0.29091704
0.64496578 0.50037935 0.45962484
0.63596528 0.60925427 0.59704019
0.60554894 0.63521450 0.40762104
0.34279592 0.56278700 0.60931043
0.28660462 0.48046036 0.52608235
0.41527029 0.62236983 0.51423269
0.41374440 0.62949603 0.33036985
0.60788647 0.33126508 0.49409344
0.60121620 0.45561061 0.43085272
0.58260890 0.21932334 0.38522002
0.59718562 0.22111869 0.21098864
0.21462356 0.40748062 0.58814432
0.23143314 0.34973254 0.41051581
0.13107257 0.45144301 0.67286508
0.62941520 0.58149121 0.48650797
0.61665805 0.61585725 0.29805384
0.68884938 0.62914199 0.63346982
0.35814536 0.49523217 0.37297697
0.33349023 0.57269179 0.40095403
0.36656133 0.59500335 0.59621415
0.36782211 0.38560141 0.52095358
0.35849025 0.40853931 0.63393477
0.40686125 0.43758612 0.57770571
0.49444482 0.54832855 0.41186880
0.46079987 0.49060654 0.35171525
0.46255081 0.48840348 0.46984593
0.44064960 0.65153289 0.52413749
0.44243091 0.63753685 0.30238989
0.22851162 0.53185474 0.63464641
0.20877613 0.51277346 0.47894773
0.16573824 0.33145984 0.68817213
0.20165958 0.42754150 0.76190175
0.27614025 0.31579931 0.54906181
0.19708011 0.28407194 0.54449612
0.25785668 0.37384170 0.38265167
0.20296277 0.36053337 0.37659769
0.13090063 0.49906716 0.69655705
0.10842474 0.44551895 0.62306138
0.56400216 0.37886257 0.26297459
0.61874797 0.35221988 0.28922304
0.60579325 0.28425054 0.47647584
0.50173463 0.41953035 0.41729577
0.51837062 0.41033685 0.52995294
0.50287576 0.33884382 0.46550670
0.49725836 0.19425629 0.26272855
0.49727137 0.27151477 0.20395844
0.48616298 0.27022681 0.32014078
0.58546383 0.17102256 0.38295512
0.58396352 0.21698289 0.15234029
0.66702070 0.47172610 0.54023289
0.67669099 0.50010899 0.38290711
0.60846141 0.67127187 0.60348668
0.61961748 0.55625917 0.65851053
0.55578014 0.63444786 0.41516447
0.62254342 0.70411432 0.42555721
0.60028505 0.57749761 0.26783570
0.64829058 0.61951860 0.27366186
0.71011515 0.59185799 0.65110430
0.70572310 0.66810354 0.60614023
position of ions in cartesian coordinates (Angst):
10.75397700 10.71353460 6.34506765
11.13470580 8.53218080 8.54140575
13.86733530 10.43896400 6.18069450
17.50377750 6.94155400 4.63276980
15.60519450 7.74635520 6.94713540
15.19688100 4.94768440 4.00970895
10.18448850 10.05103040 8.01120615
12.39865380 11.57666820 6.27628425
7.02777420 9.72297660 8.35021185
5.35815840 8.06322720 10.20034995
6.90627300 6.74952720 7.86233370
17.37485160 7.60064680 6.39132540
17.02346670 5.16010820 4.36375560
19.34897340 10.00758700 6.89437260
19.07895840 12.18508540 8.95560285
18.16646820 12.70429000 6.11431560
10.28387760 11.25574000 9.13965645
8.59813860 9.60920720 7.89123525
12.45810870 12.44739660 7.71349035
12.41233200 12.58992060 4.95554775
18.23659410 6.62530160 7.41140160
18.03648600 9.11221220 6.46279080
17.47826700 4.38646680 5.77830030
17.91556860 4.42237380 3.16482960
6.43870680 8.14961240 8.82216480
6.94299420 6.99465080 6.15773715
3.93217710 9.02886020 10.09297620
18.88245600 11.62982420 7.29761955
18.49974150 12.31714500 4.47080760
20.66548140 12.58283980 9.50204730
10.74436080 9.90464340 5.59465455
10.00470690 11.45383580 6.01431045
10.99683990 11.90006700 8.94321225
11.03466330 7.71202820 7.81430370
10.75470750 8.17078620 9.50902155
12.20583750 8.75172240 8.66558565
14.83334460 10.96657100 6.17803200
13.82399610 9.81213080 5.27572875
13.87652430 9.76806960 7.04768895
13.21948800 13.03065780 7.86206235
13.27292730 12.75073700 4.53584835
6.85534860 10.63709480 9.51969615
6.26328390 10.25546920 7.18421595
4.97214720 6.62919680 10.32258195
6.04978740 8.55083000 11.42852625
8.28420750 6.31598620 8.23592715
5.91240330 5.68143880 8.16744180
7.73570040 7.47683400 5.73977505
6.08888310 7.21066740 5.64896535
3.92701890 9.98134320 10.44835575
3.25274220 8.91037900 9.34592070
16.92006480 7.57725140 3.94461885
18.56243910 7.04439760 4.33834560
18.17379750 5.68501080 7.14713760
15.05203890 8.39060700 6.25943655
15.55111860 8.20673700 7.94929410
15.08627280 6.77687640 6.98260050
14.91775080 3.88512580 3.94092825
14.91814110 5.43029540 3.05937660
14.58488940 5.40453620 4.80211170
17.56391490 3.42045120 5.74432680
17.51890560 4.33965780 2.28510435
20.01062100 9.43452200 8.10349335
20.30072970 10.00217980 5.74360665
18.25384230 13.42543740 9.05230020
18.58852440 11.12518340 9.87765795
16.67340420 12.68895720 6.22746705
18.67630260 14.08228640 6.38335815
18.00855150 11.54995220 4.01753550
19.44871740 12.39037200 4.10492790
21.30345450 11.83715980 9.76656450
21.17169300 13.36207080 9.09210345
--------------------------------------------------------------------------------------------------------
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 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2398
Maximum index for augmentation-charges 4248 (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) : 0.1620822E+04 (-0.4228356E+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 = 15280.53763326
-Hartree energ DENC = -20797.29365303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97808218
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01953809
eigenvalues EBANDS = -932.26948046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.82207222 eV
energy without entropy = 1620.80253413 energy(sigma->0) = 1620.81555952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319604E+04 (-0.1241224E+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 = 15280.53763326
-Hartree energ DENC = -20797.29365303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97808218
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00262262
eigenvalues EBANDS = -2251.85656549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.21807172 eV
energy without entropy = 301.21544909 energy(sigma->0) = 301.21719751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6591583E+03 (-0.6548923E+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 = 15280.53763326
-Hartree energ DENC = -20797.29365303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97808218
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01324221
eigenvalues EBANDS = -2911.02545454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.94019775 eV
energy without entropy = -357.95343995 energy(sigma->0) = -357.94461182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7530611E+02 (-0.7503182E+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 = 15280.53763326
-Hartree energ DENC = -20797.29365303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97808218
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03010779
eigenvalues EBANDS = -2986.34843010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.24630772 eV
energy without entropy = -433.27641551 energy(sigma->0) = -433.25634365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1690045E+01 (-0.1687627E+01)
number of electron 184.0000003 magnetization
augmentation part 8.2937108 magnetization
Broyden mixing:
rms(total) = 0.42684E+01 rms(broyden)= 0.42658E+01
rms(prec ) = 0.44285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -20797.29365303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97808218
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030162
eigenvalues EBANDS = -2988.03866912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93635292 eV
energy without entropy = -434.96665454 energy(sigma->0) = -434.94645346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4601575E+02 (-0.1506067E+02)
number of electron 184.0000001 magnetization
augmentation part 6.3947484 magnetization
Broyden mixing:
rms(total) = 0.20861E+01 rms(broyden)= 0.20853E+01
rms(prec ) = 0.21239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21223.77580933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31126400
PAW double counting = 10133.09618231 -9987.61375397
entropy T*S EENTRO = 0.04335032
eigenvalues EBANDS = -2535.76117641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92060422 eV
energy without entropy = -388.96395454 energy(sigma->0) = -388.93505433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3490133E+01 (-0.1254777E+01)
number of electron 184.0000001 magnetization
augmentation part 6.1038185 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21363.56611929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.49536379
PAW double counting = 15047.25204065 -14902.48588257
entropy T*S EENTRO = 0.04492802
eigenvalues EBANDS = -2399.95014109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43047164 eV
energy without entropy = -385.47539966 energy(sigma->0) = -385.44544765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420409E+01 (-0.2676709E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1973281 magnetization
Broyden mixing:
rms(total) = 0.43365E+00 rms(broyden)= 0.43356E+00
rms(prec ) = 0.45217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.2460 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21434.24649077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.47982602
PAW double counting = 17282.77881907 -17138.23144910
entropy T*S EENTRO = 0.02686339
eigenvalues EBANDS = -2331.59697021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.01006275 eV
energy without entropy = -384.03692615 energy(sigma->0) = -384.01901722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5468892E+00 (-0.9057532E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1694140 magnetization
Broyden mixing:
rms(total) = 0.11455E+00 rms(broyden)= 0.11437E+00
rms(prec ) = 0.13438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
2.3023 1.1160 0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21513.30062465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56901630
PAW double counting = 18934.32534099 -18790.07297458
entropy T*S EENTRO = 0.02368120
eigenvalues EBANDS = -2255.78695163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46317350 eV
energy without entropy = -383.48685470 energy(sigma->0) = -383.47106724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6839626E-01 (-0.2510992E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1592438 magnetization
Broyden mixing:
rms(total) = 0.86811E-01 rms(broyden)= 0.86585E-01
rms(prec ) = 0.10249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.2539 1.3474 1.0247 1.0247 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21532.31826783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15784036
PAW double counting = 19044.34072993 -18900.06133688
entropy T*S EENTRO = 0.04116140
eigenvalues EBANDS = -2237.33424307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39477725 eV
energy without entropy = -383.43593864 energy(sigma->0) = -383.40849771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2589757E-01 (-0.4116214E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1554275 magnetization
Broyden mixing:
rms(total) = 0.58141E-01 rms(broyden)= 0.58031E-01
rms(prec ) = 0.73639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.0375 2.0375 1.1578 1.1578 0.9324 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21544.10690849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38797720
PAW double counting = 19034.31987691 -18889.99239036
entropy T*S EENTRO = 0.04142432
eigenvalues EBANDS = -2225.79819810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36887967 eV
energy without entropy = -383.41030400 energy(sigma->0) = -383.38268778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1654924E-01 (-0.1141663E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1556775 magnetization
Broyden mixing:
rms(total) = 0.46341E-01 rms(broyden)= 0.46214E-01
rms(prec ) = 0.57841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
2.2361 2.2361 1.1961 1.1961 1.0406 0.7106 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21563.60275451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74847873
PAW double counting = 19020.76317477 -18876.36375399
entropy T*S EENTRO = 0.04048879
eigenvalues EBANDS = -2206.71730308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35233044 eV
energy without entropy = -383.39281923 energy(sigma->0) = -383.36582670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8304365E-02 (-0.1561686E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1538355 magnetization
Broyden mixing:
rms(total) = 0.41358E-01 rms(broyden)= 0.41317E-01
rms(prec ) = 0.50851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
2.6155 2.6155 1.0838 1.0838 0.9174 0.9174 0.6271 0.5461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21575.31112028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97060740
PAW double counting = 19022.93521407 -18878.51362487
entropy T*S EENTRO = 0.04291939
eigenvalues EBANDS = -2195.24736063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34402607 eV
energy without entropy = -383.38694546 energy(sigma->0) = -383.35833253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8100116E-03 (-0.6388207E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1514684 magnetization
Broyden mixing:
rms(total) = 0.47867E-01 rms(broyden)= 0.47671E-01
rms(prec ) = 0.54665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.8926 2.6643 1.0734 1.0734 1.0851 1.0851 0.9223 0.4623 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21586.26762292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12766631
PAW double counting = 18997.53070071 -18853.08342166
entropy T*S EENTRO = 0.04105137
eigenvalues EBANDS = -2184.47254874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34483608 eV
energy without entropy = -383.38588745 energy(sigma->0) = -383.35851987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4185855E-02 (-0.2854549E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1489382 magnetization
Broyden mixing:
rms(total) = 0.40300E-01 rms(broyden)= 0.40109E-01
rms(prec ) = 0.46470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
3.1076 2.5904 1.1004 1.1004 1.0655 1.0655 0.8869 0.5374 0.5374 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21593.60716905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21662956
PAW double counting = 18983.27347201 -18838.81673847
entropy T*S EENTRO = 0.03926076
eigenvalues EBANDS = -2177.23381560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34902194 eV
energy without entropy = -383.38828270 energy(sigma->0) = -383.36210886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4093830E-02 (-0.5191109E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1496803 magnetization
Broyden mixing:
rms(total) = 0.16716E-01 rms(broyden)= 0.16463E-01
rms(prec ) = 0.21274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
3.2219 2.5017 1.0533 1.0533 1.1935 1.1935 0.9738 0.9738 0.4745 0.4745
0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21597.18927273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24826619
PAW double counting = 18975.68197367 -18831.22170083
entropy T*S EENTRO = 0.04097638
eigenvalues EBANDS = -2173.69269730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35311577 eV
energy without entropy = -383.39409215 energy(sigma->0) = -383.36677456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7529162E-02 (-0.1851308E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1497315 magnetization
Broyden mixing:
rms(total) = 0.11605E-01 rms(broyden)= 0.11598E-01
rms(prec ) = 0.15879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
3.9407 2.4926 1.8150 0.9702 0.9702 1.0495 1.0495 1.1215 0.9924 0.4925
0.4925 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21600.85228877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28140128
PAW double counting = 18976.95357133 -18832.49421132
entropy T*S EENTRO = 0.04046759
eigenvalues EBANDS = -2170.06892390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36064493 eV
energy without entropy = -383.40111252 energy(sigma->0) = -383.37413413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1192591E-01 (-0.2646469E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1495090 magnetization
Broyden mixing:
rms(total) = 0.97317E-02 rms(broyden)= 0.97256E-02
rms(prec ) = 0.11867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
4.8946 2.5277 2.3384 1.0082 1.0082 1.1787 1.1094 1.1094 0.9667 0.8299
0.4854 0.4854 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21608.50389782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33363200
PAW double counting = 18965.46171197 -18820.99726091
entropy T*S EENTRO = 0.04004363
eigenvalues EBANDS = -2162.48613855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37257084 eV
energy without entropy = -383.41261447 energy(sigma->0) = -383.38591871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8781085E-02 (-0.1929838E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1489202 magnetization
Broyden mixing:
rms(total) = 0.73222E-02 rms(broyden)= 0.72879E-02
rms(prec ) = 0.87068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
5.6552 2.5698 2.4232 1.3053 1.2387 1.2387 0.9562 0.9562 0.9679 0.9679
0.8490 0.4847 0.4847 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21612.64897060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35509783
PAW double counting = 18963.41242994 -18818.94823584
entropy T*S EENTRO = 0.03939397
eigenvalues EBANDS = -2158.37040607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38135192 eV
energy without entropy = -383.42074589 energy(sigma->0) = -383.39448324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7752883E-02 (-0.6563048E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1490256 magnetization
Broyden mixing:
rms(total) = 0.43345E-02 rms(broyden)= 0.43265E-02
rms(prec ) = 0.50863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
6.1618 2.7515 2.5817 1.5232 1.5232 0.9565 0.9565 1.0353 1.0353 0.9612
0.8870 0.8870 0.4849 0.4849 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21614.30622291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34967494
PAW double counting = 18965.73952104 -18821.27466493
entropy T*S EENTRO = 0.03957474
eigenvalues EBANDS = -2156.71632654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38910480 eV
energy without entropy = -383.42867954 energy(sigma->0) = -383.40229638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4730360E-02 (-0.3085423E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1489517 magnetization
Broyden mixing:
rms(total) = 0.22484E-02 rms(broyden)= 0.22348E-02
rms(prec ) = 0.27529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
6.7796 2.9880 2.4109 1.5196 1.4596 1.4596 0.9861 0.9861 1.0535 1.0535
0.9166 0.9166 0.8223 0.4849 0.4849 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.05543771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34628127
PAW double counting = 18970.48662220 -18826.02172296
entropy T*S EENTRO = 0.03963669
eigenvalues EBANDS = -2155.96855350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39383516 eV
energy without entropy = -383.43347185 energy(sigma->0) = -383.40704739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2814942E-02 (-0.1493042E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1491958 magnetization
Broyden mixing:
rms(total) = 0.24046E-02 rms(broyden)= 0.24011E-02
rms(prec ) = 0.27476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
7.3733 3.6033 2.3953 2.0459 1.8154 0.9577 0.9577 1.2208 1.2208 0.9986
0.9986 0.9950 0.8439 0.8439 0.4848 0.4848 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.30371077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33843281
PAW double counting = 18970.87506458 -18826.40902132
entropy T*S EENTRO = 0.03966313
eigenvalues EBANDS = -2155.71641738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39665011 eV
energy without entropy = -383.43631324 energy(sigma->0) = -383.40987115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2621095E-02 (-0.1384967E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1490097 magnetization
Broyden mixing:
rms(total) = 0.18853E-02 rms(broyden)= 0.18852E-02
rms(prec ) = 0.20834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
7.7266 3.9202 2.3775 2.3775 1.4353 1.4353 0.9926 0.9926 1.1132 1.1132
0.9966 0.9966 0.9325 0.9325 0.7992 0.4848 0.4848 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.52577778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33502301
PAW double counting = 18972.97127998 -18828.50535827
entropy T*S EENTRO = 0.03966089
eigenvalues EBANDS = -2155.49343788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39927120 eV
energy without entropy = -383.43893209 energy(sigma->0) = -383.41249150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6550251E-03 (-0.4054185E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1489415 magnetization
Broyden mixing:
rms(total) = 0.12789E-02 rms(broyden)= 0.12770E-02
rms(prec ) = 0.14499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
7.8256 4.0888 2.4050 2.4050 1.5323 1.5323 0.9775 0.9775 1.1871 1.1871
0.9944 0.9944 0.9998 0.9998 0.8270 0.8270 0.4848 0.4848 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.56408998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33309174
PAW double counting = 18972.20228349 -18827.73631316
entropy T*S EENTRO = 0.03969994
eigenvalues EBANDS = -2155.45393710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39992623 eV
energy without entropy = -383.43962617 energy(sigma->0) = -383.41315954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4496795E-03 (-0.1399864E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1489298 magnetization
Broyden mixing:
rms(total) = 0.68054E-03 rms(broyden)= 0.67923E-03
rms(prec ) = 0.80094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6871
8.0757 4.6715 2.4900 2.4900 1.8252 1.8252 0.9863 0.9863 1.1819 1.1819
1.2210 0.9886 0.9886 0.9532 0.9532 0.8728 0.7803 0.4848 0.4848 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.57549115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33244918
PAW double counting = 18971.53099331 -18827.06514647
entropy T*S EENTRO = 0.03966781
eigenvalues EBANDS = -2155.44218743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40037591 eV
energy without entropy = -383.44004372 energy(sigma->0) = -383.41359851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4048486E-03 (-0.2111349E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1488793 magnetization
Broyden mixing:
rms(total) = 0.59464E-03 rms(broyden)= 0.59115E-03
rms(prec ) = 0.65129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
8.2739 4.8586 2.5647 2.5647 2.0948 1.4082 1.4082 1.3990 0.9685 0.9685
1.1236 1.1236 1.0106 1.0106 1.0126 0.8697 0.8697 0.8304 0.4848 0.4848
0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.60885560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33265186
PAW double counting = 18971.35639199 -18826.89063116
entropy T*S EENTRO = 0.03961582
eigenvalues EBANDS = -2155.40929251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40078075 eV
energy without entropy = -383.44039657 energy(sigma->0) = -383.41398603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1530795E-03 (-0.5133495E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1488974 magnetization
Broyden mixing:
rms(total) = 0.42542E-03 rms(broyden)= 0.42511E-03
rms(prec ) = 0.47858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
8.6005 5.1144 2.6703 2.6703 1.8576 1.6590 1.6590 1.4943 0.9754 0.9754
1.1511 1.1511 1.1367 1.0179 1.0179 0.9623 0.9623 0.4848 0.4848 0.7860
0.7860 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.60232088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33230306
PAW double counting = 18971.27636161 -18826.81053683
entropy T*S EENTRO = 0.03960662
eigenvalues EBANDS = -2155.41568626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40093383 eV
energy without entropy = -383.44054045 energy(sigma->0) = -383.41413604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8304930E-04 (-0.5464692E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1489292 magnetization
Broyden mixing:
rms(total) = 0.37713E-03 rms(broyden)= 0.37700E-03
rms(prec ) = 0.41627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
8.6702 5.2197 2.9316 2.5244 2.0447 2.0447 1.5047 1.5047 0.9707 0.9707
1.0168 1.0168 1.0216 1.0216 1.1072 1.1072 1.0492 0.8480 0.8480 0.7870
0.4848 0.4848 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.59821978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33214786
PAW double counting = 18971.37771728 -18826.91180462
entropy T*S EENTRO = 0.03960958
eigenvalues EBANDS = -2155.41980606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40101688 eV
energy without entropy = -383.44062646 energy(sigma->0) = -383.41422008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2231175E-04 (-0.1213729E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1489279 magnetization
Broyden mixing:
rms(total) = 0.15826E-03 rms(broyden)= 0.15670E-03
rms(prec ) = 0.18242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
8.7954 5.5251 3.1627 2.4675 1.9477 1.9477 1.6424 1.6424 1.1542 1.1542
0.9758 0.9758 1.2451 1.2451 0.9875 0.9875 0.4848 0.4848 1.0168 0.8972
0.8972 0.8101 0.8101 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.60039790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33229083
PAW double counting = 18971.31224275 -18826.84636045
entropy T*S EENTRO = 0.03963129
eigenvalues EBANDS = -2155.41778455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40103919 eV
energy without entropy = -383.44067048 energy(sigma->0) = -383.41424962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3461238E-04 (-0.2008197E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1488965 magnetization
Broyden mixing:
rms(total) = 0.17590E-03 rms(broyden)= 0.17573E-03
rms(prec ) = 0.19245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
8.8113 5.7834 3.2172 2.3620 2.0934 1.9937 1.9937 1.3200 1.3200 1.2815
0.9752 0.9752 1.1154 1.1154 1.0031 1.0031 0.3009 0.4848 0.4848 0.9590
0.9590 0.8699 0.8699 0.7989 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.59763870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33233401
PAW double counting = 18971.31356756 -18826.84772834
entropy T*S EENTRO = 0.03963091
eigenvalues EBANDS = -2155.42057811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40107381 eV
energy without entropy = -383.44070471 energy(sigma->0) = -383.41428411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1713721E-04 (-0.6383493E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1488997 magnetization
Broyden mixing:
rms(total) = 0.80050E-04 rms(broyden)= 0.79694E-04
rms(prec ) = 0.93321E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
8.9166 5.9529 3.6098 2.2674 2.2674 2.1734 1.4571 1.4571 1.4187 1.2270
1.2270 0.9751 0.9751 1.1296 1.1296 1.0648 1.0648 0.3009 0.4848 0.4848
0.9807 0.9807 0.9423 0.9423 0.7888 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.59402679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33221927
PAW double counting = 18971.39933753 -18826.93348132
entropy T*S EENTRO = 0.03962344
eigenvalues EBANDS = -2155.42410192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40109094 eV
energy without entropy = -383.44071438 energy(sigma->0) = -383.41429876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1449099E-04 (-0.8704173E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1489234 magnetization
Broyden mixing:
rms(total) = 0.13549E-03 rms(broyden)= 0.13541E-03
rms(prec ) = 0.14336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
8.9616 6.0951 3.7997 2.2914 2.2914 2.1499 1.5348 1.5348 1.2117 1.2117
0.9783 0.9783 1.2615 1.2615 1.2885 1.0252 1.0252 0.3009 0.4848 0.4848
0.9690 0.9690 1.1047 0.8640 0.8640 0.8313 0.8059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.59283509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33216102
PAW double counting = 18971.30951979 -18826.84364687
entropy T*S EENTRO = 0.03962024
eigenvalues EBANDS = -2155.42526338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40110544 eV
energy without entropy = -383.44072568 energy(sigma->0) = -383.41431218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6805760E-05 (-0.2151407E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1489234 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15280.53763326
-Hartree energ DENC = -21615.59210089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33217889
PAW double counting = 18971.27117854 -18826.80532509
entropy T*S EENTRO = 0.03962081
eigenvalues EBANDS = -2155.42600335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40111224 eV
energy without entropy = -383.44073305 energy(sigma->0) = -383.41431918
--------------------------------------------------------------------------------------------------------
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 -57.6154 2 -57.5337 3 -57.8779 4 -57.7135 5 -57.5469
6 -58.0424 7 -93.1804 8 -93.4436 9 -93.2934 10 -93.0111
11 -92.9627 12 -93.2279 13 -93.6097 14 -93.3053 15 -93.0446
16 -93.1885 17 -79.4811 18 -79.9218 19 -80.4010 20 -80.1436
21 -79.5592 22 -79.9496 23 -80.5225 24 -80.2993 25 -72.1771
26 -72.3555 27 -72.5013 28 -72.1636 29 -72.6624 30 -72.3931
31 -41.7229 32 -41.6517 33 -43.5264 34 -41.3468 35 -41.2920
36 -41.3777 37 -41.7310 38 -41.7894 39 -41.7230 40 -44.7429
41 -44.5550 42 -40.0504 43 -39.9508 44 -40.0147 45 -40.0087
46 -39.9177 47 -39.9952 48 -43.0630 49 -43.0839 50 -43.1945
51 -43.2122 52 -41.8487 53 -41.7522 54 -43.6516 55 -41.4995
56 -41.3818 57 -41.4560 58 -41.8248 59 -41.8799 60 -41.8127
61 -44.8353 62 -44.7409 63 -40.0832 64 -40.0207 65 -40.1158
66 -40.0927 67 -40.1603 68 -40.1637 69 -43.3643 70 -43.3181
71 -43.1303 72 -43.1510
E-fermi : -5.3498 XC(G=0): -1.0330 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0836 2.00000
2 -24.9081 2.00000
3 -24.5212 2.00000
4 -24.4066 2.00000
5 -24.2796 2.00000
6 -24.2124 2.00000
7 -23.7570 2.00000
8 -23.6878 2.00000
9 -20.8410 2.00000
10 -20.6862 2.00000
11 -20.5600 2.00000
12 -20.5002 2.00000
13 -19.8087 2.00000
14 -19.7373 2.00000
15 -17.3680 2.00000
16 -17.2737 2.00000
17 -16.8910 2.00000
18 -16.7357 2.00000
19 -16.4403 2.00000
20 -16.3296 2.00000
21 -13.7534 2.00000
22 -13.7308 2.00000
23 -13.4749 2.00000
24 -13.3120 2.00000
25 -13.0330 2.00000
26 -12.9747 2.00000
27 -12.5541 2.00000
28 -12.4191 2.00000
29 -12.3905 2.00000
30 -12.3344 2.00000
31 -11.8325 2.00000
32 -11.7630 2.00000
33 -11.7350 2.00000
34 -11.6104 2.00000
35 -11.5461 2.00000
36 -11.4729 2.00000
37 -10.7399 2.00000
38 -10.6447 2.00000
39 -10.3420 2.00000
40 -10.3043 2.00000
41 -10.0845 2.00000
42 -10.0119 2.00000
43 -9.8979 2.00000
44 -9.8389 2.00000
45 -9.8155 2.00000
46 -9.8065 2.00000
47 -9.7337 2.00000
48 -9.6628 2.00000
49 -9.5347 2.00000
50 -9.5088 2.00000
51 -9.4045 2.00000
52 -9.3610 2.00000
53 -9.2402 2.00000
54 -9.1859 2.00000
55 -9.1462 2.00000
56 -9.1188 2.00000
57 -8.8572 2.00000
58 -8.8145 2.00000
59 -8.7632 2.00000
60 -8.6824 2.00000
61 -8.6481 2.00000
62 -8.4782 2.00000
63 -8.3388 2.00000
64 -8.2604 2.00000
65 -8.2351 2.00000
66 -8.1531 2.00000
67 -8.0505 2.00000
68 -8.0066 2.00000
69 -7.8664 2.00000
70 -7.7876 2.00000
71 -7.7434 2.00000
72 -7.5679 2.00000
73 -7.4968 2.00000
74 -7.4201 2.00000
75 -7.3451 2.00000
76 -7.2582 2.00000
77 -7.2142 2.00000
78 -7.1646 2.00000
79 -7.0723 2.00000
80 -7.0257 2.00000
81 -6.8818 2.00000
82 -6.8417 2.00000
83 -6.7375 2.00000
84 -6.6163 2.00000
85 -6.2778 2.00000
86 -6.2644 2.00000
87 -6.0445 2.00001
88 -6.0186 2.00002
89 -5.8333 2.00332
90 -5.5765 2.06804
91 -5.5349 2.03114
92 -5.4837 1.89747
93 -0.9525 -0.00000
94 -0.7091 -0.00000
95 -0.5738 -0.00000
96 -0.4708 -0.00000
97 -0.2972 -0.00000
98 -0.2762 -0.00000
99 -0.1152 -0.00000
100 -0.0309 -0.00000
101 0.0383 0.00000
102 0.1823 0.00000
103 0.2113 0.00000
104 0.2390 0.00000
105 0.2898 0.00000
106 0.3471 0.00000
107 0.4084 0.00000
108 0.4256 0.00000
109 0.4806 0.00000
110 0.5031 0.00000
111 0.5320 0.00000
112 0.5725 0.00000
113 0.6185 0.00000
114 0.6663 0.00000
115 0.7085 0.00000
116 0.7199 0.00000
117 0.7458 0.00000
118 0.7742 0.00000
119 0.8203 0.00000
120 0.8463 0.00000
121 0.8598 0.00000
122 0.8852 0.00000
123 0.9124 0.00000
124 0.9290 0.00000
125 0.9899 0.00000
126 1.0222 0.00000
127 1.0579 0.00000
128 1.0709 0.00000
129 1.0912 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.667 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.268 -3.081 0.021 -0.195 -0.113 0.003 -0.030 -0.018
-3.081 1.332 -0.015 0.157 0.083 -0.002 0.017 0.010
0.021 -0.015 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.113 0.083 0.003 -0.006 1.595 -0.006 0.002 0.128
0.003 -0.002 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
-0.018 0.010 -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 3078.22856 5676.11369 6526.18310 1119.27166 1082.72019 -958.11350
Hartree 5143.99051 7703.87681 8767.71979 895.75722 919.32965 -914.30784
E(xc) -724.22267 -723.71782 -724.28342 0.65504 0.40833 0.01598
Local -10202.66900-15342.74810-17298.64509 -1972.61634 -1988.69110 1885.01500
n-local -63.42239 -63.67384 -66.21922 0.48397 0.45977 1.05530
augment 10.02752 9.32369 11.87429 -2.15393 -0.59136 -0.50912
Kinetic 2734.95574 2718.48899 2759.13616 -42.71640 -13.82715 -12.82189
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3489953 -9.5738442 -11.4716457 -1.3187863 -0.1916703 0.3339323
in kB -1.8423251 -1.7043329 -2.0421790 -0.2347699 -0.0341211 0.0594465
external PRESSURE = -1.8629457 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
-----------------------------------------------------------------------------------------------
0.950E+02 -.169E+02 0.116E+03 -.937E+02 0.166E+02 -.112E+03 -.136E+01 0.270E+00 -.342E+01 0.117E-03 0.165E-04 0.851E-05
-.209E+02 0.128E+03 -.808E+02 0.191E+02 -.125E+03 0.800E+02 0.174E+01 -.246E+01 0.782E+00 0.156E-03 0.238E-04 0.115E-03
-.336E+02 -.551E+00 0.464E+02 0.313E+02 0.249E+01 -.460E+02 0.223E+01 -.190E+01 -.433E+00 0.462E-04 0.260E-04 -.555E-05
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0.696E+02 0.557E+02 -.702E+02 -.666E+02 -.559E+02 0.695E+02 -.296E+01 0.125E+00 0.857E+00 0.862E-05 0.463E-05 0.890E-04
0.115E+03 0.938E+02 0.756E+02 -.112E+03 -.936E+02 -.748E+02 -.294E+01 -.212E+00 -.833E+00 0.299E-04 0.898E-04 0.714E-04
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0.165E+02 -.320E+02 0.584E+02 -.155E+02 0.284E+02 -.594E+02 -.104E+01 0.369E+01 0.922E+00 0.628E-04 0.650E-04 0.437E-04
0.177E+03 -.127E+03 -.128E+02 -.180E+03 0.129E+03 0.134E+02 0.233E+01 -.202E+01 -.614E+00 -.106E-04 0.366E-03 -.495E-04
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0.971E+01 0.550E+02 0.787E+02 -.122E+02 -.530E+02 -.797E+02 0.248E+01 -.198E+01 0.940E+00 0.920E-05 0.436E-05 0.502E-04
-.235E+03 0.110E+02 -.193E+02 0.239E+03 -.110E+02 0.201E+02 -.333E+01 0.316E-01 -.849E+00 0.142E-03 0.239E-03 0.917E-04
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-.130E+02 -.181E+03 0.182E+02 0.123E+02 0.183E+03 -.191E+02 0.729E+00 -.149E+01 0.954E+00 -.110E-04 -.371E-04 0.833E-06
0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.186E+03 0.308E+03 0.250E+02 0.149E+01 -.286E+02 0.292E-03 -.476E-04 0.146E-04
0.150E+03 -.268E+01 0.468E+02 -.149E+03 -.737E+01 -.578E+02 -.103E+01 0.100E+02 0.110E+02 0.246E-03 0.174E-03 0.706E-04
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0.907E+02 -.238E+03 0.244E+03 -.126E+03 0.250E+03 -.251E+03 0.355E+02 -.121E+02 0.776E+01 0.560E-04 -.874E-04 -.706E-05
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-.993E+02 0.259E+03 -.139E+03 0.104E+03 -.235E+03 0.164E+03 -.452E+01 -.246E+02 -.251E+02 -.102E-04 0.112E-03 0.251E-03
-.207E+03 0.185E+03 0.206E+03 0.241E+03 -.196E+03 -.192E+03 -.334E+02 0.102E+02 -.142E+02 0.566E-04 0.410E-04 0.164E-03
0.132E+03 0.639E+02 -.547E+02 -.132E+03 -.655E+02 0.553E+02 -.259E+00 0.156E+01 -.636E+00 0.156E-03 -.120E-05 -.116E-03
0.106E+03 0.133E+03 0.161E+03 -.104E+03 -.149E+03 -.158E+03 -.239E+01 0.154E+02 -.256E+01 0.461E-04 -.100E-03 -.762E-04
0.211E+03 -.303E+02 -.702E+02 -.211E+03 0.206E+02 0.796E+02 -.291E+00 0.963E+01 -.934E+01 -.380E-04 0.134E-03 -.120E-03
-.115E+03 -.100E+03 -.418E+02 0.116E+03 0.101E+03 0.420E+02 -.629E+00 -.809E+00 -.966E-01 -.413E-04 0.228E-04 -.205E-04
-.862E+02 -.132E+03 0.179E+03 0.785E+02 0.146E+03 -.179E+03 0.775E+01 -.133E+02 -.382E+00 -.749E-04 0.280E-04 0.295E-04
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0.214E+02 0.431E+02 0.690E+02 -.215E+02 -.470E+02 -.726E+02 0.995E-01 0.384E+01 0.360E+01 0.296E-04 0.117E-04 -.444E-05
0.667E+02 -.538E+02 0.447E+02 -.704E+02 0.574E+02 -.463E+02 0.361E+01 -.352E+01 0.162E+01 0.417E-04 -.867E-05 0.160E-05
-.378E+02 -.851E+02 -.292E+02 0.435E+02 0.905E+02 0.278E+02 -.578E+01 -.538E+01 0.143E+01 0.664E-04 0.111E-04 -.104E-04
0.383E+01 0.725E+02 0.262E+02 -.432E+01 -.765E+02 -.297E+02 0.484E+00 0.404E+01 0.350E+01 0.382E-04 0.990E-05 0.271E-04
0.133E+02 0.442E+02 -.727E+02 -.151E+02 -.460E+02 0.774E+02 0.184E+01 0.179E+01 -.474E+01 0.477E-04 0.188E-05 0.291E-04
-.513E+02 0.158E+02 -.321E+02 0.566E+02 -.148E+02 0.327E+02 -.522E+01 -.102E+01 -.654E+00 0.186E-04 0.185E-06 0.313E-04
-.490E+02 -.358E+02 0.789E+01 0.537E+02 0.384E+02 -.789E+01 -.476E+01 -.252E+01 -.148E-01 0.144E-04 0.129E-04 -.269E-05
0.414E+01 0.314E+02 0.667E+02 -.437E+01 -.344E+02 -.711E+02 0.192E+00 0.304E+01 0.438E+01 0.767E-05 0.674E-05 -.200E-04
-.360E+01 0.309E+02 -.441E+02 0.365E+01 -.343E+02 0.485E+02 -.102E+00 0.337E+01 -.433E+01 0.105E-04 0.402E-05 0.195E-04
-.714E+02 -.920E+02 -.362E+02 0.778E+02 0.970E+02 0.377E+02 -.640E+01 -.505E+01 -.146E+01 -.435E-04 -.575E-04 -.186E-05
-.717E+02 -.478E+02 0.712E+02 0.788E+02 0.494E+02 -.750E+02 -.719E+01 -.151E+01 0.375E+01 -.163E-04 -.301E-04 0.227E-04
0.305E+02 -.470E+02 -.379E+02 -.308E+02 0.489E+02 0.403E+02 0.310E+00 -.192E+01 -.241E+01 0.295E-04 0.324E-04 0.127E-04
0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 -.144E-05 0.175E-04 -.212E-04
0.329E+02 0.507E+02 -.233E+02 -.337E+02 -.537E+02 0.236E+02 0.821E+00 0.299E+01 -.285E+00 0.273E-04 -.215E-04 0.123E-04
0.280E+01 -.328E+01 -.555E+02 -.136E+01 0.427E+01 0.580E+02 -.144E+01 -.992E+00 -.255E+01 0.631E-04 0.390E-05 0.431E-04
-.178E+02 0.497E+02 -.141E+02 0.206E+02 -.506E+02 0.148E+02 -.284E+01 0.907E+00 -.779E+00 0.340E-04 -.159E-04 -.553E-05
0.401E+02 0.566E+02 -.513E+01 -.421E+02 -.588E+02 0.576E+01 0.205E+01 0.225E+01 -.629E+00 0.251E-04 -.456E-05 -.302E-04
-.342E+02 -.108E+02 0.611E+02 0.398E+02 0.141E+02 -.641E+02 -.564E+01 -.331E+01 0.298E+01 -.977E-04 -.698E-04 0.384E-04
0.840E+02 0.116E+01 0.623E+02 -.901E+02 0.264E+00 -.659E+02 0.603E+01 -.142E+01 0.364E+01 0.126E-03 -.308E-04 0.578E-04
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.844E+02 0.396E+02 0.656E-01 -.673E+01 -.261E+01 -.382E-05 0.837E-04 0.539E-05
0.840E+02 0.414E+01 0.469E+02 -.889E+02 -.503E+01 -.521E+02 0.487E+01 0.884E+00 0.524E+01 -.636E-04 0.164E-04 -.781E-04
0.180E+02 -.343E+02 0.685E+02 -.207E+02 0.374E+02 -.717E+02 0.273E+01 -.306E+01 0.328E+01 -.109E-04 0.224E-04 0.511E-05
-.839E+02 -.457E+01 0.443E+02 0.890E+02 0.508E+01 -.458E+02 -.507E+01 -.517E+00 0.144E+01 -.207E-04 0.134E-04 0.165E-04
-.314E+02 0.102E+03 -.193E+02 0.311E+02 -.110E+03 0.173E+02 0.393E+00 0.782E+01 0.202E+01 -.196E-04 -.367E-04 0.127E-04
0.347E+02 -.128E+02 0.315E+02 -.375E+02 0.160E+02 -.350E+02 0.281E+01 -.328E+01 0.343E+01 -.975E-06 0.104E-04 0.841E-05
0.106E+02 -.832E+01 -.752E+02 -.108E+02 0.104E+02 0.800E+02 0.262E+00 -.221E+01 -.484E+01 -.330E-05 -.242E-06 0.329E-04
0.434E+02 0.636E+02 -.203E+02 -.459E+02 -.684E+02 0.206E+02 0.257E+01 0.470E+01 -.216E+00 0.600E-05 0.195E-05 0.305E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.142E+01 0.518E+01 0.334E+00 0.254E-04 0.605E-04 0.215E-04
0.357E+02 -.681E+01 0.685E+02 -.371E+02 0.914E+01 -.731E+02 0.142E+01 -.233E+01 0.460E+01 0.141E-04 0.151E-04 0.383E-04
0.573E+02 0.463E+01 -.230E+02 -.603E+02 -.242E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 0.295E-04 0.774E-05 -.594E-05
-.226E+02 0.127E+03 -.135E+02 0.234E+02 -.136E+03 0.134E+02 -.821E+00 0.826E+01 0.922E-01 -.417E-05 0.369E-04 0.379E-04
0.157E+02 0.307E+02 0.111E+03 -.189E+02 -.315E+02 -.119E+03 0.319E+01 0.832E+00 0.764E+01 0.257E-04 0.178E-04 0.705E-04
-.577E+02 0.212E+02 -.400E+02 0.590E+02 -.225E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.146E-04 0.140E-04 -.314E-05
-.702E+02 0.172E+01 0.335E+02 0.721E+02 -.174E+01 -.358E+02 -.197E+01 0.128E-01 0.236E+01 -.158E-04 0.268E-04 0.132E-04
0.111E+02 -.520E+02 -.265E+02 -.128E+02 0.546E+02 0.267E+02 0.169E+01 -.255E+01 -.265E+00 -.136E-04 -.266E-04 -.299E-04
0.805E+00 0.136E+02 -.523E+02 -.185E+01 -.159E+02 0.542E+02 0.104E+01 0.220E+01 -.195E+01 -.190E-04 -.547E-05 -.260E-04
0.250E+02 -.360E+02 0.152E+01 -.280E+02 0.360E+02 -.128E+01 0.298E+01 0.681E-02 -.235E+00 0.107E-04 -.123E-05 -.418E-05
-.230E+02 -.649E+02 0.746E+00 0.240E+02 0.678E+02 -.217E+00 -.102E+01 -.285E+01 -.537E+00 -.162E-04 -.336E-04 -.776E-05
0.185E+02 0.321E+02 0.665E+02 -.221E+02 -.375E+02 -.698E+02 0.352E+01 0.535E+01 0.326E+01 -.116E-04 0.161E-04 0.604E-05
-.895E+02 -.253E+02 0.535E+02 0.960E+02 0.259E+02 -.561E+02 -.662E+01 -.596E+00 0.262E+01 -.311E-04 -.144E-05 0.181E-04
-.787E+02 0.417E+02 -.378E+02 0.833E+02 -.470E+02 0.398E+02 -.450E+01 0.527E+01 -.199E+01 -.749E-04 0.266E-04 -.454E-04
-.676E+02 -.731E+02 0.139E+02 0.712E+02 0.787E+02 -.168E+02 -.358E+01 -.560E+01 0.282E+01 -.704E-04 -.712E-04 -.474E-05
-----------------------------------------------------------------------------------------------
-.427E+02 0.212E+02 0.928E+02 0.426E-13 -.526E-12 0.362E-12 0.427E+02 -.213E+02 -.927E+02 0.149E-02 0.527E-03 0.956E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75398 10.71353 6.34507 -0.000609 0.027631 -0.001273
11.13471 8.53218 8.54141 -0.003929 -0.003813 -0.000672
13.86734 10.43896 6.18069 -0.034717 0.038693 -0.033551
17.50378 6.94155 4.63277 0.019589 -0.023234 0.002080
15.60519 7.74636 6.94714 0.023189 -0.050057 0.093253
15.19688 4.94768 4.00971 -0.004652 -0.001411 -0.000339
10.18449 10.05103 8.01121 -0.006676 0.000579 -0.006502
12.39865 11.57667 6.27628 0.000600 0.066992 -0.012476
7.02777 9.72298 8.35021 0.010718 0.002611 -0.006327
5.35816 8.06323 10.20035 0.003406 0.004326 0.003382
6.90627 6.74953 7.86233 -0.004016 -0.002461 0.000508
17.37485 7.60065 6.39133 -0.030690 -0.029997 0.065460
17.02347 5.16011 4.36376 0.010818 -0.005950 -0.013112
19.34897 10.00759 6.89437 0.021705 0.028766 -0.011943
19.07896 12.18509 8.95560 0.096717 0.024652 -0.016276
18.16647 12.70429 6.11432 -0.016719 0.027108 0.066052
10.28388 11.25574 9.13966 0.019845 0.021222 0.004491
8.59814 9.60921 7.89124 0.001901 -0.001901 0.002316
12.45811 12.44740 7.71349 -0.031324 0.041508 -0.040153
12.41233 12.58992 4.95555 -0.021737 0.063574 0.012402
18.23659 6.62530 7.41140 0.110202 0.005310 -0.020914
18.03649 9.11221 6.46279 -0.011821 -0.049872 0.006014
17.47827 4.38647 5.77830 -0.007183 0.019310 0.001321
17.91557 4.42237 3.16483 0.011209 0.010724 0.030082
6.43871 8.14961 8.82216 -0.002751 -0.003342 -0.002166
6.94299 6.99465 6.15774 0.014954 -0.001496 0.000765
3.93218 9.02886 10.09298 0.005258 0.006724 0.011692
18.88246 11.62982 7.29762 -0.002488 0.001350 0.020167
18.49974 12.31714 4.47081 0.092975 -0.038979 -0.101203
20.66548 12.58284 9.50205 -0.163735 -0.039696 0.010390
10.74436 9.90464 5.59465 0.007435 0.012114 -0.003318
10.00471 11.45384 6.01431 -0.056944 -0.002091 -0.007005
10.99684 11.90007 8.94321 -0.019254 -0.018122 0.005806
11.03466 7.71203 7.81430 -0.000520 -0.002949 -0.001334
10.75471 8.17079 9.50902 0.000055 0.001069 -0.000520
12.20584 8.75172 8.66559 0.007347 -0.000180 -0.000460
14.83334 10.96657 6.17803 -0.006627 0.072592 -0.011753
13.82400 9.81213 5.27573 -0.036470 0.050410 -0.000119
13.87652 9.76807 7.04769 -0.055709 0.025013 0.045187
13.21949 13.03066 7.86206 -0.012060 0.007097 0.007203
13.27293 12.75074 4.53585 -0.049087 0.015009 0.011895
6.85535 10.63709 9.51970 0.002109 0.000941 -0.002070
6.26328 10.25547 7.18422 0.003711 -0.001336 -0.000575
4.97215 6.62920 10.32258 0.002935 -0.002652 0.004422
6.04979 8.55083 11.42853 0.000813 0.002429 -0.003055
8.28421 6.31599 8.23593 -0.000852 -0.000193 -0.002414
5.91240 5.68144 8.16744 -0.001228 0.000010 0.000852
7.73570 7.47683 5.73978 -0.008847 -0.004915 0.003720
6.08888 7.21067 5.64897 -0.010762 0.002900 -0.005183
3.92702 9.98134 10.44836 0.001869 -0.006412 -0.003559
3.25274 8.91038 9.34592 -0.003064 -0.002649 -0.004210
16.92006 7.57725 3.94462 0.003876 0.007312 0.022715
18.56244 7.04440 4.33835 0.030678 -0.005914 -0.033359
18.17380 5.68501 7.14714 0.032435 -0.070560 0.011733
15.05204 8.39061 6.25944 -0.006165 -0.044470 -0.063894
15.55112 8.20674 7.94929 0.018915 -0.098784 -0.087789
15.08627 6.77688 6.98260 0.093238 -0.055880 0.052962
14.91775 3.88513 3.94093 0.006188 0.000289 0.000161
14.91814 5.43030 3.05938 -0.005991 -0.000328 -0.000732
14.58489 5.40454 4.80211 0.002390 -0.001818 0.000293
17.56391 3.42045 5.74433 0.006670 -0.017792 -0.003813
17.51891 4.33966 2.28510 -0.013508 -0.003290 -0.030774
20.01062 9.43452 8.10349 -0.001204 -0.005410 0.005404
20.30073 10.00218 5.74361 -0.009683 -0.005634 0.007946
18.25384 13.42544 9.05230 -0.011044 0.014923 -0.005712
18.58852 11.12518 9.87766 -0.009494 -0.027018 0.015000
16.67340 12.68896 6.22747 0.000058 0.004358 -0.000779
18.67630 14.08229 6.38336 -0.007792 -0.019942 -0.009511
18.00855 11.54995 4.01754 -0.014557 0.009517 0.002274
19.44872 12.39037 4.10493 -0.072580 0.000195 0.036945
21.30345 11.83716 9.76656 0.040689 -0.024558 0.008369
21.17169 13.36207 9.09210 0.051995 0.057847 -0.024420
-----------------------------------------------------------------------------------
total drift: -0.002057 -0.022728 0.039166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4011122409 eV
energy without entropy= -383.4407330476 energy(sigma->0) = -383.41431918
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.674 1.511 0.017 2.203
4 0.672 1.492 0.013 2.177
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.673 0.964 0.319 1.956
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 0.668 0.963 0.336 1.967
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 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.203
22 1.236 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.235 0.014 3.212
30 0.963 2.237 0.014 3.214
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 0.155
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 0.165
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 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.166
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 0.152 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 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 306.336
User time (sec): 301.977
System time (sec): 4.359
Elapsed time (sec): 306.450
Maximum memory used (kb): 2828396.
Average memory used (kb): N/A
Minor page faults: 249638
Major page faults: 0
Voluntary context switches: 3347