iterations/neb0_image08_iter40_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:29:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.274 0.517 0.423- 31 1.10 32 1.16 8 1.73 7 1.75
2 0.330 0.381 0.385- 34 1.08 36 1.08 35 1.09 25 1.45 7 1.90
3 0.201 0.446 0.327- 37 1.10 39 1.11 38 1.13 8 1.87
4 0.768 0.705 0.390-
5 0.864 0.689 0.084-
6 0.540 0.778 0.378- 59 1.15 60 1.17 58 1.19
7 0.321 0.475 0.381- 17 1.72 1 1.75 2 1.90 18 1.94 9 2.60
8 0.233 0.525 0.343- 20 1.62 19 1.71 1 1.73 3 1.87
9 0.397 0.528 0.431- 42 1.22 18 1.95 7 2.60
10 0.314 0.329 0.030-
11 0.415 0.389 0.607- 26 1.90
12 0.759 0.663 0.538-
13 0.619 0.766 0.322- 23 1.87 24 2.07
14 0.590 0.417 0.351- 64 1.38 28 2.06
15 0.511 0.332 0.280- 28 1.35 65 1.52 66 1.60 30 2.07
16 0.513 0.369 0.492- 29 1.35
17 0.337 0.483 0.272- 33 1.18 7 1.72
18 0.336 0.537 0.476- 7 1.94 9 1.95
19 0.259 0.570 0.261- 40 1.13 8 1.71
20 0.197 0.573 0.391- 41 1.03 8 1.62
21 0.467 0.643 0.498-
22 0.652 0.506 0.353-
23 0.595 0.726 0.220- 61 1.17 13 1.87
24 0.648 0.859 0.320- 13 2.07
25 0.365 0.385 0.451- 2 1.45
26 0.396 0.440 0.708- 48 1.03 49 1.04 11 1.90
27 0.921 0.701 0.440-
28 0.527 0.377 0.339- 15 1.35 14 2.06
29 0.554 0.387 0.524- 69 1.24 16 1.35
30 0.536 0.254 0.204- 72 0.87 71 1.00 15 2.07
31 0.267 0.488 0.483- 1 1.10
32 0.292 0.566 0.443- 1 1.16
33 0.320 0.532 0.246- 17 1.18
34 0.323 0.354 0.445- 2 1.08
35 0.360 0.358 0.360- 2 1.09
36 0.303 0.370 0.339- 2 1.08
37 0.174 0.457 0.279- 3 1.10
38 0.184 0.434 0.392- 3 1.13
39 0.219 0.400 0.308- 3 1.11
40 0.231 0.577 0.211- 19 1.13
41 0.166 0.555 0.411- 20 1.03
42 0.400 0.537 0.350- 9 1.22
43 0.431 0.579 0.524-
44 0.524 0.645 0.316-
45 0.439 0.113 0.094-
46 0.386 0.313 0.586-
47 0.476 0.377 0.617-
48 0.375 0.470 0.672- 26 1.03
49 0.413 0.483 0.723- 26 1.04
50 0.275 0.477 0.179-
51 0.607 0.742 0.498-
52 0.643 0.664 0.424-
53 0.815 0.761 0.438-
54 0.498 0.597 0.255-
55 0.810 0.846 0.206-
56 0.209 0.264 0.224-
57 0.633 0.445 0.657-
58 0.534 0.832 0.347- 6 1.19
59 0.537 0.794 0.451- 6 1.15
60 0.502 0.765 0.364- 6 1.17
61 0.579 0.762 0.165- 23 1.17
62 0.635 0.851 0.410-
63 0.584 0.418 0.225-
64 0.627 0.395 0.398- 14 1.38
65 0.467 0.298 0.303- 15 1.52
66 0.498 0.377 0.197- 15 1.60
67 0.483 0.426 0.572-
68 0.485 0.294 0.475-
69 0.541 0.435 0.570- 29 1.24
70 0.583 0.365 0.581-
71 0.560 0.280 0.173- 30 1.00
72 0.544 0.223 0.240- 30 0.87
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)
0.274338400 0.516946120 0.422605880
0.330011890 0.381295550 0.384848800
0.200515690 0.445678280 0.327010940
0.767893000 0.704665010 0.390198110
0.863724830 0.688608960 0.084064630
0.539582710 0.777763100 0.377921920
0.321330020 0.475171780 0.381344410
0.232911770 0.524732640 0.343487080
0.396731310 0.528061850 0.430741230
0.313797390 0.328808190 0.029774440
0.414689660 0.389271370 0.607088580
0.758664540 0.662600040 0.538127740
0.618636970 0.765651290 0.322456480
0.590064280 0.417117270 0.350594060
0.511111550 0.331610640 0.280033370
0.513123560 0.369332760 0.492057320
0.337415110 0.483356470 0.272063370
0.336299790 0.537053960 0.476320840
0.258558030 0.569633160 0.261361800
0.196548210 0.572615340 0.391065410
0.466773740 0.643062360 0.497735190
0.651701950 0.506266980 0.353203370
0.594705970 0.726396360 0.219859970
0.648161350 0.859018560 0.320175790
0.365355540 0.385391360 0.450817330
0.395633300 0.439676830 0.707807490
0.921234900 0.701198880 0.440182280
0.526945700 0.377189910 0.338700200
0.553716920 0.386531480 0.524283390
0.535998610 0.253854850 0.203566580
0.266833400 0.487772430 0.483292710
0.291987810 0.566249420 0.443417980
0.319849720 0.532160710 0.245759860
0.322794560 0.353524720 0.444721150
0.360409890 0.357777280 0.360172620
0.303382610 0.369901820 0.338736870
0.174050270 0.456529250 0.278784850
0.183507970 0.434157640 0.392153120
0.218820870 0.399750720 0.307520510
0.231338070 0.577431120 0.210745870
0.165864480 0.555334410 0.411445780
0.399623810 0.536832860 0.350406860
0.431343680 0.579484010 0.523527010
0.524265180 0.644970490 0.316075820
0.439321780 0.113304420 0.093947380
0.386224530 0.312610860 0.585625020
0.476220420 0.377063990 0.617056090
0.374705920 0.470120120 0.671930350
0.413181460 0.483325480 0.722938370
0.274781870 0.477075820 0.178708570
0.607046540 0.741565480 0.498371330
0.642678670 0.663623160 0.423630590
0.814876600 0.761183750 0.437625920
0.497811400 0.596918750 0.254956120
0.810186850 0.846353330 0.206308760
0.208818990 0.264492390 0.224269030
0.632729760 0.444602890 0.657403490
0.533933030 0.831714900 0.346666620
0.536588000 0.793841260 0.451353630
0.502337340 0.764719960 0.364258320
0.579351930 0.761519780 0.165205860
0.634765950 0.850963180 0.409691510
0.584457380 0.418420040 0.225128120
0.626551800 0.394639410 0.398031930
0.466875710 0.298212100 0.302628850
0.497914960 0.377339910 0.196983250
0.483285930 0.426416750 0.571859290
0.484890470 0.294382100 0.474847280
0.541115730 0.434740170 0.569695500
0.582679810 0.365411730 0.581377820
0.559996130 0.279719760 0.173075630
0.544099800 0.222583080 0.239973870
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)
0.27433840 0.51694612 0.42260588
0.33001189 0.38129555 0.38484880
0.20051569 0.44567828 0.32701094
0.76789300 0.70466501 0.39019811
0.86372483 0.68860896 0.08406463
0.53958271 0.77776310 0.37792192
0.32133002 0.47517178 0.38134441
0.23291177 0.52473264 0.34348708
0.39673131 0.52806185 0.43074123
0.31379739 0.32880819 0.02977444
0.41468966 0.38927137 0.60708858
0.75866454 0.66260004 0.53812774
0.61863697 0.76565129 0.32245648
0.59006428 0.41711727 0.35059406
0.51111155 0.33161064 0.28003337
0.51312356 0.36933276 0.49205732
0.33741511 0.48335647 0.27206337
0.33629979 0.53705396 0.47632084
0.25855803 0.56963316 0.26136180
0.19654821 0.57261534 0.39106541
0.46677374 0.64306236 0.49773519
0.65170195 0.50626698 0.35320337
0.59470597 0.72639636 0.21985997
0.64816135 0.85901856 0.32017579
0.36535554 0.38539136 0.45081733
0.39563330 0.43967683 0.70780749
0.92123490 0.70119888 0.44018228
0.52694570 0.37718991 0.33870020
0.55371692 0.38653148 0.52428339
0.53599861 0.25385485 0.20356658
0.26683340 0.48777243 0.48329271
0.29198781 0.56624942 0.44341798
0.31984972 0.53216071 0.24575986
0.32279456 0.35352472 0.44472115
0.36040989 0.35777728 0.36017262
0.30338261 0.36990182 0.33873687
0.17405027 0.45652925 0.27878485
0.18350797 0.43415764 0.39215312
0.21882087 0.39975072 0.30752051
0.23133807 0.57743112 0.21074587
0.16586448 0.55533441 0.41144578
0.39962381 0.53683286 0.35040686
0.43134368 0.57948401 0.52352701
0.52426518 0.64497049 0.31607582
0.43932178 0.11330442 0.09394738
0.38622453 0.31261086 0.58562502
0.47622042 0.37706399 0.61705609
0.37470592 0.47012012 0.67193035
0.41318146 0.48332548 0.72293837
0.27478187 0.47707582 0.17870857
0.60704654 0.74156548 0.49837133
0.64267867 0.66362316 0.42363059
0.81487660 0.76118375 0.43762592
0.49781140 0.59691875 0.25495612
0.81018685 0.84635333 0.20630876
0.20881899 0.26449239 0.22426903
0.63272976 0.44460289 0.65740349
0.53393303 0.83171490 0.34666662
0.53658800 0.79384126 0.45135363
0.50233734 0.76471996 0.36425832
0.57935193 0.76151978 0.16520586
0.63476595 0.85096318 0.40969151
0.58445738 0.41842004 0.22512812
0.62655180 0.39463941 0.39803193
0.46687571 0.29821210 0.30262885
0.49791496 0.37733991 0.19698325
0.48328593 0.42641675 0.57185929
0.48489047 0.29438210 0.47484728
0.54111573 0.43474017 0.56969550
0.58267981 0.36541173 0.58137782
0.55999613 0.27971976 0.17307563
0.54409980 0.22258308 0.23997387
position of ions in cartesian coordinates (Angst):
8.23015200 10.33892240 6.33908820
9.90035670 7.62591100 5.77273200
6.01547070 8.91356560 4.90516410
23.03679000 14.09330020 5.85297165
25.91174490 13.77217920 1.26096945
16.18748130 15.55526200 5.66882880
9.63990060 9.50343560 5.72016615
6.98735310 10.49465280 5.15230620
11.90193930 10.56123700 6.46111845
9.41392170 6.57616380 0.44661660
12.44068980 7.78542740 9.10632870
22.75993620 13.25200080 8.07191610
18.55910910 15.31302580 4.83684720
17.70192840 8.34234540 5.25891090
15.33334650 6.63221280 4.20050055
15.39370680 7.38665520 7.38085980
10.12245330 9.66712940 4.08095055
10.08899370 10.74107920 7.14481260
7.75674090 11.39266320 3.92042700
5.89644630 11.45230680 5.86598115
14.00321220 12.86124720 7.46602785
19.55105850 10.12533960 5.29805055
17.84117910 14.52792720 3.29789955
19.44484050 17.18037120 4.80263685
10.96066620 7.70782720 6.76225995
11.86899900 8.79353660 10.61711235
27.63704700 14.02397760 6.60273420
15.80837100 7.54379820 5.08050300
16.61150760 7.73062960 7.86425085
16.07995830 5.07709700 3.05349870
8.00500200 9.75544860 7.24939065
8.75963430 11.32498840 6.65126970
9.59549160 10.64321420 3.68639790
9.68383680 7.07049440 6.67081725
10.81229670 7.15554560 5.40258930
9.10147830 7.39803640 5.08105305
5.22150810 9.13058500 4.18177275
5.50523910 8.68315280 5.88229680
6.56462610 7.99501440 4.61280765
6.94014210 11.54862240 3.16118805
4.97593440 11.10668820 6.17168670
11.98871430 10.73665720 5.25610290
12.94031040 11.58968020 7.85290515
15.72795540 12.89940980 4.74113730
13.17965340 2.26608840 1.40921070
11.58673590 6.25221720 8.78437530
14.28661260 7.54127980 9.25584135
11.24117760 9.40240240 10.07895525
12.39544380 9.66650960 10.84407555
8.24345610 9.54151640 2.68062855
18.21139620 14.83130960 7.47556995
19.28036010 13.27246320 6.35445885
24.44629800 15.22367500 6.56438880
14.93434200 11.93837500 3.82434180
24.30560550 16.92706660 3.09463140
6.26456970 5.28984780 3.36403545
18.98189280 8.89205780 9.86105235
16.01799090 16.63429800 5.19999930
16.09764000 15.87682520 6.77030445
15.07012020 15.29439920 5.46387480
17.38055790 15.23039560 2.47808790
19.04297850 17.01926360 6.14537265
17.53372140 8.36840080 3.37692180
18.79655400 7.89278820 5.97047895
14.00627130 5.96424200 4.53943275
14.93744880 7.54679820 2.95474875
14.49857790 8.52833500 8.57788935
14.54671410 5.88764200 7.12270920
16.23347190 8.69480340 8.54543250
17.48039430 7.30823460 8.72066730
16.79988390 5.59439520 2.59613445
16.32299400 4.45166160 3.59960805
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 1424 (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 : 312
total energy-change (2. order) : 0.1368107E+04 (-0.4155914E+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 = 11135.14891587
-Hartree energ DENC = -16918.03635494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 400.75207610
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05651973
eigenvalues EBANDS = -895.66450892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1368.10660000 eV
energy without entropy = 1368.05008028 energy(sigma->0) = 1368.08776010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1094856E+04 (-0.1041240E+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 = 11135.14891587
-Hartree energ DENC = -16918.03635494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 400.75207610
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04479722
eigenvalues EBANDS = -1990.50927676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 273.25010966 eV
energy without entropy = 273.20531244 energy(sigma->0) = 273.23517726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.5150585E+03 (-0.4885068E+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 = 11135.14891587
-Hartree energ DENC = -16918.03635494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 400.75207610
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.07722656
eigenvalues EBANDS = -2505.60022506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.80840930 eV
energy without entropy = -241.88563586 energy(sigma->0) = -241.83415148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7341718E+02 (-0.6789911E+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 = 11135.14891587
-Hartree energ DENC = -16918.03635494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 400.75207610
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.20653728
eigenvalues EBANDS = -2578.73364236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.22559044 eV
energy without entropy = -315.01905316 energy(sigma->0) = -315.15674468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2695804E+01 (-0.2634168E+01)
number of electron 184.0000109 magnetization
augmentation part 7.4044202 magnetization
Broyden mixing:
rms(total) = 0.44525E+01 rms(broyden)= 0.44497E+01
rms(prec ) = 0.47522E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -16918.03635494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 400.75207610
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.23200540
eigenvalues EBANDS = -2581.40397849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.92139469 eV
energy without entropy = -317.68938929 energy(sigma->0) = -317.84405956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3605534E+02 (-0.3138368E+02)
number of electron 183.9999972 magnetization
augmentation part 2.5935542 magnetization
Broyden mixing:
rms(total) = 0.59595E+01 rms(broyden)= 0.59560E+01
rms(prec ) = 0.65533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4009
0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17372.93167304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.78002415
PAW double counting = 8700.16748867 -8553.70656863
entropy T*S EENTRO = 0.12087720
eigenvalues EBANDS = -2182.79750663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.97673682 eV
energy without entropy = -354.09761402 energy(sigma->0) = -354.01702922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6398474E+02 (-0.1151381E+02)
number of electron 184.0000103 magnetization
augmentation part 4.6991949 magnetization
Broyden mixing:
rms(total) = 0.30306E+01 rms(broyden)= 0.30271E+01
rms(prec ) = 0.33869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4507
0.5733 0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17247.31008818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.04213152
PAW double counting = 9450.56854941 -9303.22998489
entropy T*S EENTRO = -0.04680960
eigenvalues EBANDS = -2241.40641355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.99199382 eV
energy without entropy = -289.94518422 energy(sigma->0) = -289.97639062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1194689E+02 (-0.6055152E+01)
number of electron 184.0000060 magnetization
augmentation part 5.1595895 magnetization
Broyden mixing:
rms(total) = 0.30349E+01 rms(broyden)= 0.30318E+01
rms(prec ) = 0.34561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4729
0.8469 0.3338 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17292.91122425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.70731078
PAW double counting = 10270.31340960 -10122.93666771
entropy T*S EENTRO = 0.03317740
eigenvalues EBANDS = -2184.64173231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -278.04510503 eV
energy without entropy = -278.07828243 energy(sigma->0) = -278.05616417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3996982E+01 (-0.4250236E+01)
number of electron 184.0000023 magnetization
augmentation part 3.5240460 magnetization
Broyden mixing:
rms(total) = 0.31881E+01 rms(broyden)= 0.31838E+01
rms(prec ) = 0.35611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4950
1.0828 0.4948 0.2011 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17300.32380077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89971235
PAW double counting = 11110.71153233 -10963.42607048
entropy T*S EENTRO = -0.39171714
eigenvalues EBANDS = -2174.90840084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.04812310 eV
energy without entropy = -273.65640596 energy(sigma->0) = -273.91755072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4840059E+01 (-0.1921653E+01)
number of electron 184.0000090 magnetization
augmentation part 5.0411993 magnetization
Broyden mixing:
rms(total) = 0.18461E+01 rms(broyden)= 0.18416E+01
rms(prec ) = 0.21253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5157
1.2843 0.4633 0.4633 0.1838 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17311.24054889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99689490
PAW double counting = 11825.69369364 -11678.16025742
entropy T*S EENTRO = -0.10317858
eigenvalues EBANDS = -2159.78528890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -269.20806379 eV
energy without entropy = -269.10488522 energy(sigma->0) = -269.17367093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1104675E+01 (-0.3928504E+01)
number of electron 184.0000082 magnetization
augmentation part 4.5540717 magnetization
Broyden mixing:
rms(total) = 0.25222E+01 rms(broyden)= 0.25209E+01
rms(prec ) = 0.30804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5221
1.4748 0.5648 0.5648 0.1952 0.1952 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17324.95929276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.05264109
PAW double counting = 12373.47006769 -12225.98144778
entropy T*S EENTRO = -0.01921166
eigenvalues EBANDS = -2148.26611670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -270.31273866 eV
energy without entropy = -270.29352700 energy(sigma->0) = -270.30633477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3760856E+01 (-0.4807237E+01)
number of electron 184.0000024 magnetization
augmentation part 4.4129095 magnetization
Broyden mixing:
rms(total) = 0.22723E+01 rms(broyden)= 0.22705E+01
rms(prec ) = 0.26249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5050
1.6454 0.8025 0.3582 0.2451 0.1883 0.1883 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17356.61579251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.91701804
PAW double counting = 12805.26702409 -12657.90958343
entropy T*S EENTRO = -0.30493431
eigenvalues EBANDS = -2113.29623570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -266.55188236 eV
energy without entropy = -266.24694805 energy(sigma->0) = -266.45023759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2378591E+01 (-0.1940822E+01)
number of electron 184.0000088 magnetization
augmentation part 4.2050277 magnetization
Broyden mixing:
rms(total) = 0.30729E+01 rms(broyden)= 0.30676E+01
rms(prec ) = 0.34109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
1.9580 0.9151 0.3878 0.3878 0.1731 0.1731 0.1075 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17366.67470141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.48690519
PAW double counting = 13134.41485177 -12987.01527165
entropy T*S EENTRO = 0.01656129
eigenvalues EBANDS = -2106.54943988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.93047322 eV
energy without entropy = -268.94703451 energy(sigma->0) = -268.93599365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3108581E+01 (-0.1197491E+01)
number of electron 184.0000028 magnetization
augmentation part 4.2823668 magnetization
Broyden mixing:
rms(total) = 0.29362E+01 rms(broyden)= 0.29316E+01
rms(prec ) = 0.32809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4817
1.9665 0.9106 0.4201 0.4201 0.1699 0.1699 0.1141 0.1141 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17372.25383228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.21918023
PAW double counting = 13545.95322401 -13398.49301395
entropy T*S EENTRO = 0.13152021
eigenvalues EBANDS = -2098.76959140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.82189172 eV
energy without entropy = -265.95341193 energy(sigma->0) = -265.86573179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.1892800E+01 (-0.6339286E+00)
number of electron 184.0000061 magnetization
augmentation part 4.7549846 magnetization
Broyden mixing:
rms(total) = 0.18082E+01 rms(broyden)= 0.18033E+01
rms(prec ) = 0.20341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4661
2.0379 0.9237 0.5312 0.3885 0.1738 0.1738 0.1350 0.1350 0.1175 0.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17370.80808165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.16123076
PAW double counting = 13564.18403779 -13416.69063714
entropy T*S EENTRO = -0.16579952
eigenvalues EBANDS = -2098.00046327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.92909157 eV
energy without entropy = -263.76329205 energy(sigma->0) = -263.87382507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9848407E+00 (-0.4968513E+00)
number of electron 184.0000033 magnetization
augmentation part 4.2848287 magnetization
Broyden mixing:
rms(total) = 0.21050E+01 rms(broyden)= 0.21017E+01
rms(prec ) = 0.24307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4557
2.1195 1.0152 0.4609 0.4609 0.1893 0.1893 0.1885 0.1297 0.1065 0.1065
0.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17378.69846932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.37181912
PAW double counting = 13682.84074806 -13535.34985529
entropy T*S EENTRO = -0.21148173
eigenvalues EBANDS = -2089.28763314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.94425083 eV
energy without entropy = -262.73276910 energy(sigma->0) = -262.87375692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3649552E+00 (-0.1218541E+01)
number of electron 184.0000080 magnetization
augmentation part 4.8334940 magnetization
Broyden mixing:
rms(total) = 0.18363E+01 rms(broyden)= 0.18342E+01
rms(prec ) = 0.20726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4539
2.1586 1.0859 0.5260 0.5260 0.3181 0.1713 0.1713 0.1343 0.1234 0.1234
0.0617 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17374.52317239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.30776199
PAW double counting = 13736.11151034 -13588.56059867
entropy T*S EENTRO = -0.08127533
eigenvalues EBANDS = -2093.95405348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.30920608 eV
energy without entropy = -263.22793075 energy(sigma->0) = -263.28211430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7089141E+00 (-0.3174833E+00)
number of electron 184.0000089 magnetization
augmentation part 4.7912172 magnetization
Broyden mixing:
rms(total) = 0.11066E+01 rms(broyden)= 0.11055E+01
rms(prec ) = 0.12868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4384
2.1927 1.0476 0.5303 0.5303 0.3833 0.1931 0.1931 0.1465 0.1465 0.1051
0.1051 0.0790 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17371.81176312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.30115172
PAW double counting = 13770.29941388 -13622.70914438
entropy T*S EENTRO = -0.29228920
eigenvalues EBANDS = -2095.77828231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.60029196 eV
energy without entropy = -262.30800275 energy(sigma->0) = -262.50286222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2109900E+00 (-0.1442665E+00)
number of electron 184.0000073 magnetization
augmentation part 4.5350087 magnetization
Broyden mixing:
rms(total) = 0.12402E+01 rms(broyden)= 0.12385E+01
rms(prec ) = 0.13970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4324
2.2230 0.9953 0.5905 0.5473 0.3775 0.3775 0.1826 0.1542 0.1542 0.1320
0.1025 0.1025 0.0677 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17378.28593849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.37832111
PAW double counting = 13801.58235232 -13653.99768956
entropy T*S EENTRO = -0.33843023
eigenvalues EBANDS = -2089.11853861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.38930200 eV
energy without entropy = -262.05087178 energy(sigma->0) = -262.27649193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7618991E-01 (-0.1276314E+00)
number of electron 184.0000051 magnetization
augmentation part 4.5230701 magnetization
Broyden mixing:
rms(total) = 0.13472E+01 rms(broyden)= 0.13466E+01
rms(prec ) = 0.15164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4325
2.1947 1.1420 0.6492 0.6492 0.3772 0.3772 0.1724 0.1724 0.1626 0.1626
0.1131 0.1131 0.0821 0.0735 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17382.51051916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.47525504
PAW double counting = 13824.69666102 -13677.10345603
entropy T*S EENTRO = -0.49395288
eigenvalues EBANDS = -2084.76772154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.31311209 eV
energy without entropy = -261.81915922 energy(sigma->0) = -262.14846113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1311488E+00 (-0.1405221E+00)
number of electron 184.0000077 magnetization
augmentation part 4.7895116 magnetization
Broyden mixing:
rms(total) = 0.74207E+00 rms(broyden)= 0.73722E+00
rms(prec ) = 0.82167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4263
2.2076 1.2165 0.6914 0.6914 0.3451 0.3451 0.2747 0.1679 0.1679 0.1504
0.1504 0.1046 0.1046 0.0844 0.0721 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17379.20061349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.40261067
PAW double counting = 13804.22328794 -13656.59886349
entropy T*S EENTRO = -0.37710628
eigenvalues EBANDS = -2088.02190013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18196332 eV
energy without entropy = -261.80485704 energy(sigma->0) = -262.05626122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7805684E-01 (-0.6998851E-01)
number of electron 184.0000088 magnetization
augmentation part 4.7552545 magnetization
Broyden mixing:
rms(total) = 0.83070E+00 rms(broyden)= 0.83043E+00
rms(prec ) = 0.94734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4212
2.2086 1.2643 0.6957 0.6957 0.4366 0.4366 0.2739 0.1577 0.1577 0.1649
0.1649 0.1079 0.1079 0.0982 0.0469 0.0717 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17379.30385591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.37517497
PAW double counting = 13807.36190466 -13659.72817266
entropy T*S EENTRO = -0.35408621
eigenvalues EBANDS = -2088.00160647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.26002016 eV
energy without entropy = -261.90593395 energy(sigma->0) = -262.14199142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1359119E+00 (-0.5688156E-01)
number of electron 184.0000064 magnetization
augmentation part 4.5610890 magnetization
Broyden mixing:
rms(total) = 0.53121E+00 rms(broyden)= 0.52930E+00
rms(prec ) = 0.58852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4508
2.1626 1.7157 0.8359 0.8359 0.4722 0.4722 0.3021 0.1805 0.1805 0.1557
0.1557 0.1295 0.1132 0.1132 0.0960 0.0469 0.0732 0.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17381.65638910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.40623980
PAW double counting = 13809.51233169 -13661.87694833
entropy T*S EENTRO = -0.49581577
eigenvalues EBANDS = -2085.40414797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.12410821 eV
energy without entropy = -261.62829245 energy(sigma->0) = -261.95883629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1265865E+00 (-0.7995741E-01)
number of electron 184.0000088 magnetization
augmentation part 4.7497690 magnetization
Broyden mixing:
rms(total) = 0.92579E+00 rms(broyden)= 0.92528E+00
rms(prec ) = 0.10510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4649
2.1544 2.1544 0.9269 0.7344 0.4345 0.4345 0.4417 0.2491 0.1753 0.1753
0.1589 0.1589 0.1338 0.1107 0.1107 0.0909 0.0469 0.0709 0.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17382.16965711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.35484525
PAW double counting = 13794.21451846 -13646.54311084
entropy T*S EENTRO = -0.36708724
eigenvalues EBANDS = -2085.13082468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.25069471 eV
energy without entropy = -261.88360747 energy(sigma->0) = -262.12833229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1350384E+00 (-0.6798395E-01)
number of electron 184.0000056 magnetization
augmentation part 4.4841987 magnetization
Broyden mixing:
rms(total) = 0.46656E+00 rms(broyden)= 0.46495E+00
rms(prec ) = 0.52932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4674
2.1727 2.1727 1.0442 0.7883 0.5154 0.4066 0.4066 0.3921 0.1880 0.1880
0.1604 0.1604 0.1457 0.1106 0.1106 0.1087 0.0469 0.0892 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17385.81188386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.42975075
PAW double counting = 13799.71628524 -13652.04124829
entropy T*S EENTRO = -0.60475448
eigenvalues EBANDS = -2081.19442712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.11565629 eV
energy without entropy = -261.51090181 energy(sigma->0) = -261.91407147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1317875E-02 (-0.2745363E-01)
number of electron 184.0000057 magnetization
augmentation part 4.4941239 magnetization
Broyden mixing:
rms(total) = 0.27736E+00 rms(broyden)= 0.27696E+00
rms(prec ) = 0.31515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4619
2.2123 2.2123 1.1212 0.6658 0.6658 0.4486 0.4486 0.3476 0.1867 0.1867
0.1635 0.1635 0.1569 0.1092 0.1092 0.1109 0.1109 0.0469 0.0913 0.0709
0.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17387.44768685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.42828429
PAW double counting = 13795.60547769 -13647.93608664
entropy T*S EENTRO = -0.56440545
eigenvalues EBANDS = -2079.59317866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.11697417 eV
energy without entropy = -261.55256871 energy(sigma->0) = -261.92883901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6814249E-01 (-0.3631960E-01)
number of electron 184.0000036 magnetization
augmentation part 4.3044472 magnetization
Broyden mixing:
rms(total) = 0.81042E+00 rms(broyden)= 0.80994E+00
rms(prec ) = 0.92523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4488
2.1901 2.1901 1.1283 0.6688 0.6688 0.4572 0.4572 0.3248 0.2038 0.2038
0.1806 0.1598 0.1598 0.1434 0.1434 0.1115 0.1115 0.0982 0.0469 0.0849
0.0707 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17388.85512168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.46536430
PAW double counting = 13798.25366374 -13650.58517328
entropy T*S EENTRO = -0.63919461
eigenvalues EBANDS = -2078.21527658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18511666 eV
energy without entropy = -261.54592204 energy(sigma->0) = -261.97205178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.6241352E-01 (-0.4588175E-02)
number of electron 184.0000045 magnetization
augmentation part 4.4080366 magnetization
Broyden mixing:
rms(total) = 0.58312E+00 rms(broyden)= 0.58304E+00
rms(prec ) = 0.67725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4681
2.2037 2.2037 1.1017 0.6980 0.6980 0.6672 0.6672 0.3389 0.3389 0.3005
0.1850 0.1850 0.1590 0.1590 0.1296 0.1296 0.1110 0.1110 0.1038 0.0469
0.0880 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17388.59999200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.47593452
PAW double counting = 13795.64298056 -13647.97095531
entropy T*S EENTRO = -0.63329212
eigenvalues EBANDS = -2078.42800025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.12270314 eV
energy without entropy = -261.48941102 energy(sigma->0) = -261.91160576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2333372E-01 (-0.1596647E-01)
number of electron 184.0000060 magnetization
augmentation part 4.4876325 magnetization
Broyden mixing:
rms(total) = 0.29304E+00 rms(broyden)= 0.29208E+00
rms(prec ) = 0.32940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4712
2.2491 2.2491 0.9965 0.9965 0.7091 0.7091 0.5420 0.4264 0.3415 0.3415
0.1952 0.1852 0.1852 0.1596 0.1596 0.1312 0.1312 0.1109 0.1109 0.1027
0.0469 0.0879 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17388.42305747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.45696998
PAW double counting = 13784.92838967 -13637.25147435
entropy T*S EENTRO = -0.56581309
eigenvalues EBANDS = -2078.63500562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.09936942 eV
energy without entropy = -261.53355633 energy(sigma->0) = -261.91076506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4083054E-01 (-0.1167730E-01)
number of electron 184.0000058 magnetization
augmentation part 4.5596049 magnetization
Broyden mixing:
rms(total) = 0.39897E+00 rms(broyden)= 0.39867E+00
rms(prec ) = 0.46417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4702
2.2235 2.2235 1.3541 0.7914 0.7914 0.6445 0.6445 0.3382 0.3382 0.3215
0.3215 0.2229 0.1837 0.1837 0.1594 0.1594 0.1110 0.1110 0.1263 0.1263
0.0469 0.1034 0.0880 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17389.05301441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.43504689
PAW double counting = 13779.25447378 -13631.57141111
entropy T*S EENTRO = -0.57479196
eigenvalues EBANDS = -2078.02112462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.14019997 eV
energy without entropy = -261.56540800 energy(sigma->0) = -261.94860264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1617438E-01 (-0.4138940E-01)
number of electron 184.0000067 magnetization
augmentation part 4.5108650 magnetization
Broyden mixing:
rms(total) = 0.59455E+00 rms(broyden)= 0.59372E+00
rms(prec ) = 0.67624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4774
2.2588 2.2588 1.3561 0.9397 0.9397 0.5532 0.5532 0.4874 0.4874 0.3609
0.3609 0.2003 0.1875 0.1875 0.1594 0.1594 0.1301 0.1301 0.1110 0.1110
0.0469 0.1010 0.1010 0.0882 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17389.37740392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.45923738
PAW double counting = 13779.51219366 -13631.82914096
entropy T*S EENTRO = -0.49942465
eigenvalues EBANDS = -2077.81245731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.15637435 eV
energy without entropy = -261.65694969 energy(sigma->0) = -261.98989946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2611180E-01 (-0.7475188E-02)
number of electron 184.0000068 magnetization
augmentation part 4.5581654 magnetization
Broyden mixing:
rms(total) = 0.28053E+00 rms(broyden)= 0.28044E+00
rms(prec ) = 0.31607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5071
2.4502 2.4502 1.2595 1.2595 0.7567 0.7567 0.6307 0.6307 0.4752 0.4752
0.3426 0.3426 0.1907 0.1907 0.1594 0.1594 0.1752 0.1402 0.1110 0.1110
0.1259 0.1192 0.0469 0.1041 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17389.98427433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.45520746
PAW double counting = 13774.91039484 -13627.22359571
entropy T*S EENTRO = -0.52874968
eigenvalues EBANDS = -2077.14986658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.13026255 eV
energy without entropy = -261.60151287 energy(sigma->0) = -261.95401266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1806171E-01 (-0.4205035E-02)
number of electron 184.0000071 magnetization
augmentation part 4.5779833 magnetization
Broyden mixing:
rms(total) = 0.31745E+00 rms(broyden)= 0.31730E+00
rms(prec ) = 0.36587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
2.5091 2.5091 1.9864 1.1026 0.7329 0.7329 0.7806 0.7806 0.4957 0.4957
0.3827 0.3677 0.3677 0.1901 0.1901 0.1594 0.1594 0.1818 0.1110 0.1110
0.1328 0.1328 0.0469 0.1151 0.1043 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17390.79250047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.45327469
PAW double counting = 13768.54398478 -13620.85419263
entropy T*S EENTRO = -0.50881736
eigenvalues EBANDS = -2076.38069472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.14832426 eV
energy without entropy = -261.63950690 energy(sigma->0) = -261.97871847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1625533E-01 (-0.2772442E-01)
number of electron 184.0000057 magnetization
augmentation part 4.4597267 magnetization
Broyden mixing:
rms(total) = 0.45803E+00 rms(broyden)= 0.45765E+00
rms(prec ) = 0.52010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
3.5454 2.3487 1.9572 1.0741 0.8071 0.8071 0.6910 0.6910 0.4787 0.4787
0.4532 0.3502 0.3502 0.2214 0.1904 0.1904 0.1594 0.1594 0.1836 0.1110
0.1110 0.1326 0.1326 0.0469 0.1156 0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17392.42471828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.47289884
PAW double counting = 13770.49733583 -13622.80971219
entropy T*S EENTRO = -0.58064276
eigenvalues EBANDS = -2074.71036249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.16457959 eV
energy without entropy = -261.58393683 energy(sigma->0) = -261.97103201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1268932E-01 (-0.1618353E-01)
number of electron 184.0000059 magnetization
augmentation part 4.5057858 magnetization
Broyden mixing:
rms(total) = 0.16134E+00 rms(broyden)= 0.16063E+00
rms(prec ) = 0.18381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5431
3.4854 2.3964 1.8366 1.1653 0.6932 0.6932 0.7207 0.7207 0.5120 0.5120
0.4415 0.3718 0.3718 0.2548 0.2548 0.1902 0.1902 0.1594 0.1594 0.1812
0.1110 0.1110 0.1327 0.1327 0.0469 0.1156 0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17393.07335132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.47198345
PAW double counting = 13767.39733914 -13619.70683549
entropy T*S EENTRO = -0.59900427
eigenvalues EBANDS = -2074.03264326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.15189028 eV
energy without entropy = -261.55288601 energy(sigma->0) = -261.95222219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8047273E-02 (-0.1771998E-02)
number of electron 184.0000059 magnetization
augmentation part 4.4935060 magnetization
Broyden mixing:
rms(total) = 0.11179E+00 rms(broyden)= 0.11168E+00
rms(prec ) = 0.12675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5626
3.7241 2.3995 1.7985 1.2176 0.8174 0.8174 0.7180 0.7180 0.6189 0.6189
0.4625 0.4625 0.3383 0.3383 0.3220 0.1904 0.1904 0.1594 0.1594 0.2027
0.1839 0.1110 0.1110 0.1327 0.1327 0.0469 0.1156 0.1042 0.0881 0.0708
0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17393.27088996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.46614538
PAW double counting = 13765.75640899 -13618.06412226
entropy T*S EENTRO = -0.59417203
eigenvalues EBANDS = -2073.84392912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.15993755 eV
energy without entropy = -261.56576552 energy(sigma->0) = -261.96188021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2782977E-02 (-0.4447225E-03)
number of electron 184.0000061 magnetization
augmentation part 4.5127519 magnetization
Broyden mixing:
rms(total) = 0.51659E-01 rms(broyden)= 0.51517E-01
rms(prec ) = 0.58225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
4.1711 2.3414 1.9604 1.1863 1.1863 0.9489 0.7424 0.7424 0.7020 0.7020
0.5086 0.5086 0.4638 0.3427 0.3427 0.2897 0.2162 0.1904 0.1904 0.1594
0.1594 0.1829 0.1110 0.1110 0.1327 0.1327 0.0469 0.1156 0.1042 0.0881
0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17393.82538857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.46694485
PAW double counting = 13764.69242289 -13616.99771066
entropy T*S EENTRO = -0.58773026
eigenvalues EBANDS = -2073.30188024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.16272053 eV
energy without entropy = -261.57499027 energy(sigma->0) = -261.96681044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5607035E-02 (-0.2809471E-03)
number of electron 184.0000059 magnetization
augmentation part 4.4948814 magnetization
Broyden mixing:
rms(total) = 0.71309E-01 rms(broyden)= 0.71233E-01
rms(prec ) = 0.79166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
4.6676 2.5088 2.2691 1.4044 1.4044 0.8122 0.6803 0.6803 0.7199 0.7199
0.7370 0.4970 0.4970 0.4498 0.3441 0.3441 0.2984 0.2152 0.1904 0.1904
0.1594 0.1594 0.1829 0.1110 0.1110 0.1327 0.1327 0.0469 0.1156 0.1042
0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17394.66457381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.47291958
PAW double counting = 13765.38101619 -13617.68641695
entropy T*S EENTRO = -0.59683603
eigenvalues EBANDS = -2072.46505800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.16832756 eV
energy without entropy = -261.57149153 energy(sigma->0) = -261.96938222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3616514E-02 (-0.1645484E-03)
number of electron 184.0000060 magnetization
augmentation part 4.5080326 magnetization
Broyden mixing:
rms(total) = 0.50021E-01 rms(broyden)= 0.49996E-01
rms(prec ) = 0.57536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
5.0783 2.6652 2.2451 1.5872 1.0545 1.0545 0.8929 0.8929 0.6755 0.6755
0.5816 0.5816 0.4848 0.4848 0.4260 0.3428 0.3428 0.2944 0.2153 0.1904
0.1904 0.1594 0.1594 0.1829 0.1110 0.1110 0.1327 0.1327 0.0469 0.1156
0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17395.30256869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.47587510
PAW double counting = 13765.60280762 -13617.90741412
entropy T*S EENTRO = -0.59303420
eigenvalues EBANDS = -2071.83823125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.17194408 eV
energy without entropy = -261.57890988 energy(sigma->0) = -261.97426601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3480735E-02 (-0.5536637E-03)
number of electron 184.0000061 magnetization
augmentation part 4.5018856 magnetization
Broyden mixing:
rms(total) = 0.80094E-01 rms(broyden)= 0.80017E-01
rms(prec ) = 0.91500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
5.4729 2.5109 2.5109 1.5974 1.2167 1.2167 0.8972 0.8972 0.6808 0.6808
0.6062 0.6062 0.5121 0.5121 0.4710 0.4287 0.3435 0.3435 0.2962 0.2151
0.1904 0.1904 0.1594 0.1594 0.1829 0.1110 0.1110 0.1327 0.1327 0.0469
0.1156 0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17395.68683884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.47837399
PAW double counting = 13765.89455878 -13618.19888641
entropy T*S EENTRO = -0.58398320
eigenvalues EBANDS = -2071.46927059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.17542481 eV
energy without entropy = -261.59144161 energy(sigma->0) = -261.98076374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1344162E-02 (-0.3917264E-03)
number of electron 184.0000061 magnetization
augmentation part 4.5089653 magnetization
Broyden mixing:
rms(total) = 0.30349E-01 rms(broyden)= 0.30241E-01
rms(prec ) = 0.34887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
5.8361 3.1813 2.3353 2.0674 1.2348 1.2348 0.9907 0.8511 0.8511 0.6808
0.6808 0.6122 0.5517 0.5517 0.5228 0.5228 0.4126 0.3434 0.3434 0.2952
0.2151 0.1904 0.1904 0.1594 0.1594 0.1829 0.1110 0.1110 0.1327 0.1327
0.0469 0.1156 0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.08069753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48087799
PAW double counting = 13766.55592603 -13618.86023036
entropy T*S EENTRO = -0.58873640
eigenvalues EBANDS = -2071.07453016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.17676897 eV
energy without entropy = -261.58803257 energy(sigma->0) = -261.98052350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1316322E-02 (-0.6651042E-04)
number of electron 184.0000061 magnetization
augmentation part 4.5115178 magnetization
Broyden mixing:
rms(total) = 0.20210E-01 rms(broyden)= 0.20160E-01
rms(prec ) = 0.22907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
6.3473 3.3670 2.5362 1.9973 1.3573 1.3573 1.1865 0.7923 0.7923 0.6833
0.6833 0.7396 0.7396 0.5075 0.5075 0.4497 0.4497 0.4183 0.3433 0.3433
0.2949 0.2151 0.1904 0.1904 0.1594 0.1594 0.1829 0.1110 0.1110 0.1327
0.1327 0.0469 0.1156 0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.19737295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48247417
PAW double counting = 13766.88511473 -13619.18957017
entropy T*S EENTRO = -0.58221705
eigenvalues EBANDS = -2070.96713549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.17808530 eV
energy without entropy = -261.59586825 energy(sigma->0) = -261.98401295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7912323E-03 (-0.3715129E-04)
number of electron 184.0000061 magnetization
augmentation part 4.5139346 magnetization
Broyden mixing:
rms(total) = 0.12150E-01 rms(broyden)= 0.12123E-01
rms(prec ) = 0.13801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7783
6.9486 3.4493 2.5461 2.1520 1.4398 1.4398 0.9127 0.8428 0.8428 0.8077
0.8077 0.6833 0.6833 0.5931 0.5040 0.5040 0.4823 0.4823 0.3919 0.3433
0.3433 0.2949 0.2151 0.1904 0.1904 0.1594 0.1594 0.1829 0.1110 0.1110
0.1327 0.1327 0.0469 0.1156 0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.33817354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48393181
PAW double counting = 13767.15357935 -13619.45803349
entropy T*S EENTRO = -0.58319275
eigenvalues EBANDS = -2070.82760937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.17887653 eV
energy without entropy = -261.59568378 energy(sigma->0) = -261.98447894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5654972E-03 (-0.3404756E-05)
number of electron 184.0000061 magnetization
augmentation part 4.5143406 magnetization
Broyden mixing:
rms(total) = 0.93068E-02 rms(broyden)= 0.93044E-02
rms(prec ) = 0.10683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
7.1970 3.5450 2.3498 2.3498 1.5355 1.5355 0.9953 0.9953 0.9981 0.8346
0.8346 0.6834 0.6834 0.6441 0.6441 0.5053 0.5053 0.4478 0.4478 0.3946
0.3433 0.3433 0.2950 0.2151 0.1904 0.1904 0.1594 0.1594 0.1829 0.1110
0.1110 0.1327 0.1327 0.0469 0.1156 0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.42693263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48473941
PAW double counting = 13767.12447965 -13619.42904371
entropy T*S EENTRO = -0.58306762
eigenvalues EBANDS = -2070.74023860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.17944203 eV
energy without entropy = -261.59637441 energy(sigma->0) = -261.98508615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4201563E-03 (-0.2662698E-04)
number of electron 184.0000061 magnetization
augmentation part 4.5118044 magnetization
Broyden mixing:
rms(total) = 0.17899E-01 rms(broyden)= 0.17881E-01
rms(prec ) = 0.20428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8217
7.4169 3.5823 2.5141 2.5141 1.6559 1.6559 1.1283 0.9803 0.9803 0.8942
0.8942 0.6830 0.6830 0.6818 0.6818 0.5440 0.5061 0.5061 0.4511 0.4511
0.4020 0.3433 0.3433 0.2950 0.2151 0.1904 0.1904 0.1594 0.1594 0.1829
0.1110 0.1110 0.1327 0.1327 0.0469 0.1156 0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.48823783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48544285
PAW double counting = 13767.10594270 -13619.41048263
entropy T*S EENTRO = -0.58211275
eigenvalues EBANDS = -2070.68103598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.17986218 eV
energy without entropy = -261.59774943 energy(sigma->0) = -261.98582460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1518578E-03 (-0.2869418E-04)
number of electron 184.0000061 magnetization
augmentation part 4.5134476 magnetization
Broyden mixing:
rms(total) = 0.11129E-01 rms(broyden)= 0.11102E-01
rms(prec ) = 0.12678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
7.6926 3.8050 2.6218 2.6218 1.8079 1.8079 1.2311 1.0388 1.0388 0.8367
0.8367 0.8279 0.6832 0.6832 0.6151 0.6151 0.5043 0.5043 0.4861 0.4381
0.4381 0.4010 0.3433 0.3433 0.2949 0.2151 0.1904 0.1904 0.1594 0.1594
0.1829 0.1110 0.1110 0.1327 0.1327 0.0469 0.1156 0.1042 0.0881 0.0708
0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.51727870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48502139
PAW double counting = 13766.93874916 -13619.24314229
entropy T*S EENTRO = -0.58346819
eigenvalues EBANDS = -2070.65051686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18001404 eV
energy without entropy = -261.59654584 energy(sigma->0) = -261.98552464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1220112E-03 (-0.1933739E-05)
number of electron 184.0000061 magnetization
augmentation part 4.5126482 magnetization
Broyden mixing:
rms(total) = 0.14595E-02 rms(broyden)= 0.14408E-02
rms(prec ) = 0.16231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
8.0119 4.1709 2.7071 2.7071 1.7322 1.7322 1.7204 1.0611 1.0611 0.8910
0.8910 0.8912 0.6831 0.6831 0.6535 0.6535 0.6233 0.5032 0.5032 0.4443
0.4443 0.4251 0.3976 0.3433 0.3433 0.2950 0.2151 0.1904 0.1904 0.1594
0.1594 0.1829 0.1110 0.1110 0.1327 0.1327 0.0469 0.1156 0.1042 0.0881
0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.51450536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48479470
PAW double counting = 13766.88282056 -13619.18716476
entropy T*S EENTRO = -0.58318117
eigenvalues EBANDS = -2070.65352147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18013605 eV
energy without entropy = -261.59695488 energy(sigma->0) = -261.98574233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8147110E-04 (-0.4184980E-06)
number of electron 184.0000061 magnetization
augmentation part 4.5130667 magnetization
Broyden mixing:
rms(total) = 0.26537E-02 rms(broyden)= 0.26523E-02
rms(prec ) = 0.30216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
8.2673 4.3460 2.7865 2.7865 2.0267 1.7534 1.7534 0.9951 0.9951 0.9985
0.9154 0.9154 0.6831 0.6831 0.7564 0.7564 0.5980 0.5980 0.5049 0.5049
0.4429 0.4429 0.4202 0.4004 0.3433 0.3433 0.2950 0.2151 0.1904 0.1904
0.1594 0.1594 0.1829 0.1110 0.1110 0.1327 0.1327 0.0469 0.1156 0.1042
0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.51091109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48458107
PAW double counting = 13766.85224457 -13619.15653520
entropy T*S EENTRO = -0.58298602
eigenvalues EBANDS = -2070.65723232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18021752 eV
energy without entropy = -261.59723151 energy(sigma->0) = -261.98588885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8876256E-04 (-0.7235154E-06)
number of electron 184.0000061 magnetization
augmentation part 4.5124269 magnetization
Broyden mixing:
rms(total) = 0.11335E-02 rms(broyden)= 0.11286E-02
rms(prec ) = 0.12740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
8.3867 4.7796 2.6275 2.6275 2.0243 2.0243 1.6146 1.2128 1.0667 1.0667
0.9160 0.8643 0.8643 0.6831 0.6831 0.6746 0.6606 0.6606 0.5728 0.5042
0.5042 0.4451 0.4451 0.4158 0.4002 0.3433 0.3433 0.2950 0.2151 0.1904
0.1904 0.1594 0.1594 0.1829 0.1110 0.1110 0.1327 0.1327 0.0469 0.1156
0.1042 0.0881 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.51064738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48436194
PAW double counting = 13766.80783870 -13619.11210476
entropy T*S EENTRO = -0.58340210
eigenvalues EBANDS = -2070.65697415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18030628 eV
energy without entropy = -261.59690419 energy(sigma->0) = -261.98583892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4819849E-04 (-0.2294837E-06)
number of electron 184.0000061 magnetization
augmentation part 4.5125168 magnetization
Broyden mixing:
rms(total) = 0.13284E-02 rms(broyden)= 0.13281E-02
rms(prec ) = 0.15376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
8.4092 4.9828 2.6804 2.5307 2.5307 1.4651 1.4651 1.3086 1.3086 1.0220
1.0220 0.7092 0.7092 0.7105 0.7105 0.6825 0.5155 0.4942 0.4942 0.4654
0.4375 0.4375 0.4157 0.3995 0.3607 0.2582 0.2582 0.0164 0.0269 0.0351
0.0455 0.1902 0.1562 0.1562 0.0759 0.0915 0.1015 0.1015 0.1292 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.50661592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48418218
PAW double counting = 13766.80379291 -13619.10804053
entropy T*S EENTRO = -0.58331391
eigenvalues EBANDS = -2070.66098068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18035448 eV
energy without entropy = -261.59704057 energy(sigma->0) = -261.98591651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1957133E-04 (-0.1843259E-06)
number of electron 184.0000061 magnetization
augmentation part 4.5122473 magnetization
Broyden mixing:
rms(total) = 0.92026E-03 rms(broyden)= 0.91608E-03
rms(prec ) = 0.10452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
8.5666 5.2786 2.6613 2.6613 2.6223 1.7889 1.7889 1.3211 1.3211 1.0308
1.0308 0.7104 0.7104 0.7190 0.7190 0.7097 0.7097 0.5100 0.4846 0.4846
0.4446 0.4446 0.4313 0.4019 0.4019 0.3603 0.2583 0.2583 0.0164 0.0270
0.0351 0.0456 0.1901 0.1563 0.1563 0.0760 0.0916 0.1014 0.1014 0.1288
0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.50700382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48411984
PAW double counting = 13766.81431419 -13619.11856996
entropy T*S EENTRO = -0.58364245
eigenvalues EBANDS = -2070.66021333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18037405 eV
energy without entropy = -261.59673161 energy(sigma->0) = -261.98582657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1546042E-04 (-0.1133218E-06)
number of electron 184.0000061 magnetization
augmentation part 4.5124080 magnetization
Broyden mixing:
rms(total) = 0.37808E-03 rms(broyden)= 0.37746E-03
rms(prec ) = 0.43173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0126
8.7681 5.8281 3.0542 3.0542 2.5469 1.9051 1.9051 1.2809 1.2809 1.0515
1.0515 0.8557 0.8557 0.7110 0.7110 0.7020 0.7020 0.5254 0.5254 0.5006
0.5006 0.4278 0.4278 0.4278 0.3993 0.3993 0.3596 0.2565 0.2565 0.0164
0.0270 0.0352 0.0452 0.1901 0.1566 0.1566 0.0758 0.0916 0.1015 0.1015
0.1299 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.50203527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48399267
PAW double counting = 13766.81001439 -13619.11427444
entropy T*S EENTRO = -0.58351091
eigenvalues EBANDS = -2070.66519741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18038951 eV
energy without entropy = -261.59687861 energy(sigma->0) = -261.98588588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.9377899E-05 (-0.8354260E-07)
number of electron 184.0000061 magnetization
augmentation part 4.5124080 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11135.14891587
-Hartree energ DENC = -17396.49780808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.48389570
PAW double counting = 13766.80483320 -13619.10909541
entropy T*S EENTRO = -0.58341760
eigenvalues EBANDS = -2070.66942816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.18039889 eV
energy without entropy = -261.59698129 energy(sigma->0) = -261.98592636
--------------------------------------------------------------------------------------------------------
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 -58.5013 2 -61.0435 3 -58.5212 4 -60.6604 5 -62.0671
6 -58.4174 7 -95.4680 8 -93.9094 9 -95.2420 10 -96.3017
11 -95.4034 12 -95.4679 13 -95.6685 14 -95.1898 15 -92.5307
16 -95.1494 17 -81.4924 18 -80.9695 19 -81.4320 20 -80.5001
21 -79.1660 22 -79.0145 23 -80.3204 24 -80.7271 25 -74.5782
26 -74.1093 27 -74.0545 28 -72.7664 29 -75.0689 30 -71.7825
31 -42.9490 32 -42.6312 33 -43.9033 34 -45.7279 35 -45.2361
36 -45.1600 37 -42.2682 38 -42.1711 39 -42.0530 40 -44.3965
41 -44.4119 42 -44.4042 43 -41.2545 44 -40.5191 45 -40.5806
46 -41.4400 47 -42.1511 48 -44.4536 49 -44.3372 50 -40.5582
51 -41.1245 52 -41.4736 53 -40.6180 54 -40.1743 55 -40.7866
56 -40.1875 57 -39.9860 58 -40.6933 59 -40.8796 60 -41.0929
61 -43.1558 62 -42.9415 63 -39.9737 64 -42.4618 65 -39.7411
66 -38.6255 67 -42.1987 68 -41.2479 69 -44.6470 70 -43.8378
71 -42.5902 72 -45.1282
E-fermi : -5.0539 XC(G=0): -1.3740 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2843 2.00000
2 -24.9838 2.00000
3 -24.5831 2.00000
4 -24.3339 2.00000
5 -24.1040 2.00000
6 -23.1911 2.00000
7 -23.1010 2.00000
8 -22.5366 2.00000
9 -22.0369 2.00000
10 -20.4119 2.00000
11 -20.1341 2.00000
12 -20.0087 2.00000
13 -19.9598 2.00000
14 -18.3265 2.00000
15 -17.3157 2.00000
16 -16.7740 2.00000
17 -16.4938 2.00000
18 -15.8454 2.00000
19 -14.6338 2.00000
20 -14.0881 2.00000
21 -13.9340 2.00000
22 -13.6947 2.00000
23 -13.5203 2.00000
24 -13.4800 2.00000
25 -13.4710 2.00000
26 -13.3475 2.00000
27 -13.0962 2.00000
28 -12.7564 2.00000
29 -12.7140 2.00000
30 -12.2499 2.00000
31 -12.0553 2.00000
32 -11.9097 2.00000
33 -11.9037 2.00000
34 -11.7151 2.00000
35 -11.5783 2.00000
36 -11.3928 2.00000
37 -11.0928 2.00000
38 -10.9819 2.00000
39 -10.8166 2.00000
40 -10.6932 2.00000
41 -10.5916 2.00000
42 -10.4985 2.00000
43 -10.4261 2.00000
44 -10.2650 2.00000
45 -10.0646 2.00000
46 -9.9477 2.00000
47 -9.7024 2.00000
48 -9.6504 2.00000
49 -9.5634 2.00000
50 -9.3104 2.00000
51 -9.1517 2.00000
52 -9.1256 2.00000
53 -9.0793 2.00000
54 -8.7300 2.00000
55 -8.6292 2.00000
56 -8.5848 2.00000
57 -8.3142 2.00000
58 -8.2480 2.00000
59 -8.2265 2.00000
60 -8.1120 2.00000
61 -8.0360 2.00000
62 -7.9472 2.00000
63 -7.8277 2.00000
64 -7.7973 2.00000
65 -7.6118 2.00000
66 -7.5748 2.00000
67 -7.2680 2.00000
68 -7.0759 2.00000
69 -6.8088 2.00000
70 -6.6140 2.00000
71 -6.4503 2.00000
72 -6.4235 2.00000
73 -6.3709 2.00000
74 -5.9596 2.00000
75 -5.8821 2.00000
76 -5.7920 2.00000
77 -5.6455 2.00024
78 -5.3866 2.04037
79 -5.3279 2.06563
80 -5.2909 2.07039
81 -5.2453 2.04012
82 -5.1876 1.89655
83 -5.1744 1.84193
84 -5.1663 1.80445
85 -5.1476 1.70405
86 -5.1440 1.68324
87 -5.1387 1.65093
88 -5.1302 1.59650
89 -5.1029 1.40068
90 -5.0780 1.20205
91 -5.0654 1.09674
92 -5.0608 1.05799
93 -5.0600 1.05093
94 -5.0314 0.81040
95 -5.0285 0.78669
96 -5.0086 0.62693
97 -5.0034 0.58728
98 -4.9833 0.44159
99 -4.9787 0.41061
100 -4.9435 0.20491
101 -4.8821 -0.00738
102 -4.8555 -0.04860
103 -4.6496 -0.01491
104 -4.4732 -0.00032
105 -4.2403 -0.00000
106 -3.9056 -0.00000
107 -3.8811 -0.00000
108 -3.4960 -0.00000
109 -3.4295 -0.00000
110 -3.2014 -0.00000
111 -2.5944 -0.00000
112 -2.5353 -0.00000
113 -2.1709 -0.00000
114 -2.1348 -0.00000
115 -2.0974 -0.00000
116 -1.8897 -0.00000
117 -1.6327 -0.00000
118 -1.5999 -0.00000
119 -1.3961 -0.00000
120 -1.3382 -0.00000
121 -1.1573 -0.00000
122 -1.1252 -0.00000
123 -1.0778 -0.00000
124 -1.0414 -0.00000
125 -0.9246 -0.00000
126 -0.7048 -0.00000
127 -0.6954 -0.00000
128 -0.5364 -0.00000
129 -0.5086 -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
10.244 13.624 -0.003 0.001 0.004 0.010 -0.004 -0.012
13.624 18.117 -0.004 0.002 0.005 0.014 -0.005 -0.016
-0.003 -0.004 -4.359 0.002 -0.001 8.524 -0.003 0.002
0.001 0.002 0.002 -4.361 -0.000 -0.003 8.527 -0.000
0.004 0.005 -0.001 -0.000 -4.358 0.002 -0.000 8.520
0.010 0.014 8.524 -0.003 0.002 -18.805 0.006 -0.003
-0.004 -0.005 -0.003 8.527 -0.000 0.006 -18.810 0.002
-0.012 -0.016 0.002 -0.000 8.520 -0.003 0.002 -18.795
total augmentation occupancy for first ion, spin component: 1
8.037 -3.537 -0.100 -0.033 0.044 -0.018 -0.001 0.018
-3.537 1.611 0.098 -0.009 -0.055 0.011 -0.001 -0.014
-0.100 0.098 1.590 -0.031 -0.013 0.136 -0.008 0.002
-0.033 -0.009 -0.031 1.654 0.061 -0.008 0.144 0.003
0.044 -0.055 -0.013 0.061 1.731 0.002 0.002 0.133
-0.018 0.011 0.136 -0.008 0.002 0.012 -0.001 0.001
-0.001 -0.001 -0.008 0.144 0.002 -0.001 0.013 0.000
0.018 -0.014 0.002 0.003 0.133 0.001 0.000 0.012
------------------------ 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 2480.33978 2819.86807 5834.92881 122.63219 283.82648 535.67467
Hartree 4347.52749 5208.09890 7840.83549 20.00671 173.69881 355.78033
E(xc) -684.64415 -685.25918 -684.63950 0.67098 -0.21134 0.22619
Local -8782.16360-10013.65655-15653.69090 -131.88277 -464.00945 -861.33903
n-local 36.69591 19.30101 34.99646 8.77673 10.85993 15.02938
augment -3.13507 -1.84130 -4.76926 -1.37560 1.07479 -1.19953
Kinetic 2595.34676 2599.39597 2593.49457 -17.92427 -0.17723 -17.69653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.7298692 -41.3303416 -26.0815866 0.9039754 5.0620008 26.4754859
in kB 0.4859705 -7.3576151 -4.6430363 0.1609254 0.9011359 4.7131581
external PRESSURE = -3.8382270 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
-----------------------------------------------------------------------------------------------
0.142E+03 -.359E+02 -.103E+03 -.146E+03 0.392E+02 0.102E+03 0.257E+01 -.339E+01 0.181E+01 0.805E-03 -.688E-03 -.233E-03
0.119E+03 0.171E+03 0.667E+02 -.125E+03 -.168E+03 -.742E+02 0.218E+01 -.160E+01 0.455E+01 0.135E-02 -.303E-03 0.582E-03
0.179E+03 0.115E+03 0.364E+02 -.176E+03 -.113E+03 -.365E+02 -.208E+01 -.165E+01 0.181E+00 0.982E-03 -.373E-03 -.749E-04
-.690E+02 -.128E+02 0.198E+02 0.662E+02 0.124E+02 -.289E+02 0.422E+01 0.758E+00 0.128E+02 -.302E-02 -.186E-03 -.718E-03
-.347E+02 -.317E+01 0.215E+02 0.349E+02 0.275E+01 -.217E+02 -.328E+00 0.652E+00 0.411E+00 -.998E-03 -.121E-03 -.127E-02
-.812E+00 -.405E+02 -.150E+02 0.138E+01 0.388E+02 0.154E+02 -.205E+01 0.569E+01 0.859E-01 0.570E-03 0.353E-03 -.772E-04
0.331E+02 0.425E+02 -.581E+01 -.432E+02 -.402E+02 0.345E+01 0.118E+02 -.164E+01 0.181E+01 0.696E-03 -.108E-02 0.570E-05
0.142E+03 0.170E+02 0.434E+02 -.142E+03 -.198E+02 -.348E+02 -.148E+01 0.271E+01 -.940E+01 0.965E-03 -.497E-03 -.228E-03
-.116E+03 -.752E+02 -.254E+02 0.118E+03 0.754E+02 0.216E+02 -.261E+01 -.996E+00 0.160E+02 -.332E-03 -.140E-02 -.275E-03
0.473E+02 0.576E+02 0.490E+02 -.467E+02 -.582E+02 -.500E+02 -.102E+01 0.966E+00 0.161E+01 0.732E-03 -.305E-03 0.306E-03
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0.640E+01 0.524E+02 -.976E+01 -.643E+01 -.521E+02 0.101E+02 0.975E+00 0.169E+01 0.455E+00 -.326E-04 0.295E-04 -.547E-04
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-.679E+02 -.140E+02 0.551E+02 0.744E+02 0.180E+02 -.594E+02 -.527E+01 -.412E+01 0.367E+01 -.248E-03 -.107E-03 0.651E-04
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-----------------------------------------------------------------------------------------------
0.994E+02 0.361E+02 0.169E+02 -.206E-12 -.213E-12 0.711E-14 -.995E+02 -.360E+02 -.169E+02 0.106E-02 -.158E-01 -.411E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.23015 10.33892 6.33909 -1.670115 -0.043757 0.988130
9.90036 7.62591 5.77273 -3.843692 0.958307 -2.969747
6.01547 8.91357 4.90516 0.075948 -0.505183 0.073120
23.03679 14.09330 5.85297 1.479831 0.380605 3.688938
25.91174 13.77218 1.26097 -0.120110 0.231983 0.154806
16.18748 15.55526 5.66883 -1.474511 3.999004 0.480914
9.63990 9.50344 5.72017 1.606017 0.635801 -0.551830
6.98735 10.49465 5.15231 -1.963390 -0.097487 -0.788159
11.90194 10.56124 6.46112 -1.289923 -0.781085 12.229384
9.41392 6.57616 0.44662 -0.371762 0.350125 0.559411
12.44069 7.78543 9.10633 0.011463 -1.149483 1.577808
22.75994 13.25200 8.07192 0.620137 1.383952 -3.163062
18.55911 15.31303 4.83685 -2.819669 0.630999 -1.745236
17.70193 8.34235 5.25891 -3.082407 1.546528 -5.864676
15.33335 6.63221 4.20050 -9.504176 -16.192491 -19.210857
15.39371 7.38666 7.38086 -23.001197 -5.950193 -11.258367
10.12245 9.66713 4.08095 -1.946653 3.598184 0.334661
10.08899 10.74108 7.14481 8.029418 -1.600038 -1.756686
7.75674 11.39266 3.92043 -3.749868 0.170344 -2.613154
5.89645 11.45231 5.86598 -3.570247 0.703462 0.977351
14.00321 12.86125 7.46603 -2.047648 -2.356759 0.494027
19.55106 10.12534 5.29805 -2.137732 -1.227048 0.223168
17.84118 14.52793 3.29790 -0.186903 3.852428 -1.075943
19.44484 17.18037 4.80264 -3.131056 -4.218247 5.006113
10.96067 7.70783 6.76226 6.379092 2.298506 5.039165
11.86900 8.79354 10.61711 0.386567 0.262151 -2.125526
27.63705 14.02398 6.60273 -0.125758 0.006573 0.004647
15.80837 7.54380 5.08050 11.835704 16.310536 20.252255
16.61151 7.73063 7.86425 24.021604 7.412665 15.346159
16.07996 5.07710 3.05350 -5.217788 10.385698 -4.284279
8.00500 9.75545 7.24939 -0.486173 0.346993 -0.106735
8.75963 11.32499 6.65127 -1.941891 -0.811474 -0.655565
9.59549 10.64321 3.68640 1.541053 -3.539925 1.234518
9.68384 7.07049 6.67082 -1.884083 -1.503832 0.957359
10.81230 7.15555 5.40259 0.317742 -0.658100 -1.926786
9.10148 7.39804 5.08105 -0.593756 -0.772542 -0.708934
5.22151 9.13059 4.18177 -0.142079 -0.319715 -0.249424
5.50524 8.68315 5.88230 0.391227 0.261886 -0.536196
6.56463 7.99501 4.61281 -0.243832 0.304526 -0.179396
6.94014 11.54862 3.16119 3.358589 -0.390471 2.529384
4.97593 11.10669 6.17169 2.281171 0.824187 -0.909490
11.98871 10.73666 5.25610 0.674501 1.607026 -8.600189
12.94031 11.58968 7.85291 1.196811 1.305276 -1.659902
15.72796 12.89941 4.74114 -2.013409 -2.344849 -2.248858
13.17965 2.26609 1.40921 0.006295 0.036352 0.008204
11.58674 6.25222 8.78438 0.861060 1.908603 0.506099
14.28661 7.54128 9.25584 -2.544684 -0.129874 0.688450
11.24118 9.40240 10.07896 -1.670202 -0.324165 -0.213265
12.39544 9.66651 10.84408 1.178124 -0.999974 0.441939
8.24346 9.54152 2.68063 0.183564 -0.518087 -0.429317
18.21140 14.83131 7.47557 0.528811 -0.576213 -0.595636
19.28036 13.27246 6.35446 -0.482505 1.421133 -0.248079
24.44630 15.22368 6.56439 -2.054736 -1.778197 -0.636593
14.93434 11.93838 3.82434 1.973329 2.345465 2.246055
24.30561 16.92707 3.09463 0.104823 -0.258040 -0.105364
6.26457 5.28985 3.36404 0.269707 0.132256 -0.171466
18.98189 8.89206 9.86105 -0.210512 -0.240773 -0.120831
16.01799 16.63430 5.20000 1.103294 -1.377425 0.354829
16.09764 15.87683 6.77030 0.885157 -0.872246 -0.892121
15.07012 15.29440 5.46387 1.938127 -1.398019 -0.289604
17.38056 15.23040 2.47809 2.156110 -2.626601 3.591475
19.04298 17.01926 6.14537 1.550076 0.918095 -4.600310
17.53372 8.36840 3.37692 0.916671 0.077674 2.720995
18.79655 7.89279 5.97048 1.412376 -1.466871 1.396977
14.00627 5.96424 4.53943 0.199532 0.021152 0.406284
14.93745 7.54680 2.95475 0.162961 -0.804956 0.239230
14.49858 8.52834 8.57789 0.509779 -0.798011 -2.386121
14.54671 5.88764 7.12271 0.937502 1.963628 0.839995
16.23347 8.69480 8.54543 1.809690 -2.988337 -2.450292
17.48039 7.30823 8.72067 -2.359407 1.555215 -3.347344
16.79988 5.59440 2.59613 1.200983 -0.137656 -0.658736
16.32299 4.45166 3.59961 3.787027 -8.389195 6.742222
-----------------------------------------------------------------------------------
total drift: -0.014035 0.047125 0.031466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -262.1803988922 eV
energy without entropy= -261.5969812927 energy(sigma->0) = -261.98592636
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.695 1.552 0.017 2.263
2 0.680 1.603 0.035 2.318
3 0.672 1.489 0.017 2.177
4 0.865 0.812 0.002 1.679
5 0.894 0.774 0.000 1.668
6 0.667 1.309 0.014 1.991
7 0.694 0.903 0.263 1.860
8 0.687 1.023 0.360 2.070
9 0.790 0.813 0.106 1.709
10 0.947 0.473 0.000 1.420
11 0.780 0.662 0.073 1.515
12 0.930 0.490 0.009 1.429
13 0.774 0.535 0.090 1.399
14 0.729 0.713 0.080 1.523
15 0.740 1.152 0.396 2.288
16 0.785 1.014 0.351 2.150
17 1.275 2.794 0.008 4.076
18 1.314 2.716 0.007 4.037
19 1.265 2.834 0.008 4.106
20 1.243 2.939 0.009 4.192
21 1.320 2.543 0.001 3.864
22 1.318 2.548 0.000 3.866
23 1.274 2.745 0.005 4.024
24 1.311 2.603 0.003 3.918
25 1.108 1.820 0.019 2.947
26 1.009 2.087 0.017 3.113
27 1.133 1.590 0.000 2.723
28 1.039 2.189 0.011 3.238
29 1.029 2.237 0.014 3.279
30 1.004 2.210 0.021 3.234
31 0.157 0.002 0.000 0.159
32 0.141 0.003 0.000 0.143
33 0.106 0.002 0.000 0.108
34 0.154 0.004 0.000 0.157
35 0.147 0.003 0.000 0.151
36 0.147 0.003 0.000 0.149
37 0.162 0.002 0.000 0.164
38 0.157 0.002 0.000 0.159
39 0.159 0.002 0.000 0.161
40 0.119 0.003 0.000 0.122
41 0.137 0.004 0.000 0.142
42 0.186 0.001 0.000 0.188
43 0.097 0.000 0.000 0.098
44 0.092 0.000 0.000 0.092
45 0.100 0.000 0.000 0.100
46 0.118 0.000 0.000 0.119
47 0.122 0.001 0.000 0.123
48 0.161 0.004 0.000 0.165
49 0.154 0.004 0.000 0.158
50 0.104 0.000 0.000 0.104
51 0.098 0.000 0.000 0.098
52 0.092 0.000 0.000 0.092
53 0.098 0.000 0.000 0.098
54 0.099 0.000 0.000 0.099
55 0.097 0.000 0.000 0.097
56 0.103 0.000 0.000 0.103
57 0.105 0.000 0.000 0.105
58 0.148 0.002 0.000 0.150
59 0.152 0.002 0.000 0.154
60 0.145 0.002 0.000 0.147
61 0.112 0.002 0.000 0.114
62 0.096 0.001 0.000 0.096
63 0.115 0.000 0.000 0.116
64 0.154 0.001 0.000 0.155
65 0.147 0.001 0.000 0.148
66 0.143 0.000 0.000 0.144
67 0.123 0.001 0.000 0.124
68 0.123 0.000 0.000 0.123
69 0.111 0.002 0.000 0.113
70 0.104 0.001 0.000 0.105
71 0.168 0.004 0.000 0.173
72 0.216 0.008 0.001 0.225
--------------------------------------------------
tot 34.44 49.24 1.94 85.62
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 839.407
User time (sec): 730.347
System time (sec): 109.060
Elapsed time (sec): 839.472
Maximum memory used (kb): 1342284.
Average memory used (kb): N/A
Minor page faults: 486410
Major page faults: 0
Voluntary context switches: 17257