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 2024.07.14 09:28:35
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 = 60
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 = 0.75 1.11 0.32
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 1.65 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 = 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 = 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 H 15Jun2001 :
energy of atom 3 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 0.714 0.030 0.638- 44 1.04 25 1.69 41 1.77
2 0.975 0.679 0.639- 45 1.00 42 1.74 26 1.78
3 0.348 0.330 0.634- 46 1.06 40 1.72 27 1.76
4 0.299 0.978 0.301- 47 1.02 28 1.72 38 1.73
5 0.024 0.321 0.301- 48 1.02 29 1.72 39 1.73
6 0.681 0.704 0.301- 49 1.02 30 1.72 37 1.73
7 0.710 0.040 0.503- 31 1.75 35 1.76 41 1.76
8 0.967 0.671 0.503- 32 1.74 42 1.75 36 1.77
9 0.337 0.299 0.502- 34 1.74 33 1.75 40 1.76
10 0.297 0.966 0.433- 34 1.74 38 1.75 32 1.77
11 0.037 0.332 0.433- 35 1.74 39 1.75 33 1.77
12 0.670 0.706 0.433- 31 1.73 36 1.74 37 1.75
13 0.700 0.035 0.367- 35 1.74 37 1.74 29 1.74
14 0.968 0.666 0.367- 36 1.74 38 1.74 30 1.74
15 0.337 0.303 0.367- 34 1.74 39 1.74 28 1.74
16 0.298 0.969 0.570- 40 1.74 32 1.74 26 1.83
17 0.042 0.338 0.570- 41 1.71 33 1.73 27 1.81
18 0.675 0.708 0.569- 25 1.70 42 1.76 31 1.76
19 0.335 0.668 0.359- 39 1.74 38 1.74 37 1.74
20 0.672 0.335 0.576- 41 1.74 42 1.75 40 1.75
21 0.337 0.671 0.503- 31 1.74 32 1.75 33 1.76
22 0.668 0.335 0.434- 36 1.73 35 1.73 34 1.73
23 0.334 0.674 0.653- 25 1.65 27 1.81 26 1.90
24 0.668 0.334 0.291- 30 1.74 29 1.74 28 1.74
25 0.567 0.779 0.625- 23 1.65 1 1.69 18 1.70
26 0.237 0.860 0.648- 2 1.78 16 1.83 23 1.90
27 0.165 0.404 0.645- 3 1.76 23 1.81 17 1.81
28 0.409 0.239 0.299- 50 1.49 4 1.72 24 1.74 15 1.74
29 0.764 0.170 0.299- 51 1.49 5 1.72 24 1.74 13 1.74
30 0.832 0.594 0.299- 52 1.49 6 1.72 24 1.74 14 1.74
31 0.599 0.776 0.500- 12 1.73 21 1.74 7 1.75 18 1.76
32 0.229 0.827 0.503- 8 1.74 16 1.74 21 1.75 10 1.77
33 0.181 0.407 0.502- 17 1.73 9 1.75 21 1.76 11 1.77
34 0.407 0.229 0.434- 22 1.73 15 1.74 9 1.74 10 1.74
35 0.774 0.179 0.434- 22 1.73 13 1.74 11 1.74 7 1.76
36 0.824 0.596 0.434- 22 1.73 14 1.74 12 1.74 8 1.77
37 0.597 0.773 0.365- 6 1.73 13 1.74 19 1.74 12 1.75
38 0.229 0.824 0.365- 4 1.73 14 1.74 19 1.74 10 1.75
39 0.178 0.406 0.365- 5 1.73 15 1.74 19 1.74 11 1.75
40 0.408 0.231 0.571- 3 1.72 16 1.74 20 1.75 9 1.76
41 0.785 0.186 0.571- 17 1.71 20 1.74 7 1.76 1 1.77
42 0.830 0.598 0.572- 2 1.74 20 1.75 8 1.75 18 1.76
43 0.055 0.214 0.779- 53 1.47 54 1.48 55 1.50 56 1.52
44 0.670 0.090 0.674- 1 1.04
45 0.902 0.604 0.678- 2 1.00
46 0.414 0.311 0.674- 3 1.06
47 0.303 0.908 0.261- 4 1.02
48 0.095 0.396 0.261- 5 1.02
49 0.606 0.699 0.262- 6 1.02
50 0.336 0.308 0.245- 28 1.49
51 0.695 0.029 0.245- 29 1.49
52 0.974 0.666 0.245- 30 1.49
53 0.916 0.288 0.764- 43 1.47
54 0.933 0.041 0.820- 43 1.48
55 0.201 0.384 0.820- 43 1.50
56 0.154 0.129 0.736- 43 1.52
LATTYP: Found a hexagonal cell.
ALAT = 7.6100300000
C/A-ratio = 2.8547837525
Lattice vectors:
A1 = ( 7.6100300000, 0.0000000000, 0.0000000000)
A2 = ( -3.8050150000, 6.5904793000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.7249900000)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The constrained 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 : 1089.5896
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 0.000000000
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
length of vectors
7.610030000 7.610029997 21.724990000 0.151734032 0.151734032 0.046029941
position of ions in fractional coordinates (direct lattice)
0.713552190 0.030267740 0.637682900
0.974505970 0.678652560 0.639165540
0.348428970 0.329787290 0.633546900
0.298921830 0.978476450 0.300825900
0.024169550 0.321052910 0.300835510
0.681489110 0.703540600 0.300866490
0.709753560 0.039793830 0.503201700
0.966541970 0.670926630 0.503109970
0.336644150 0.299010320 0.502158170
0.297284250 0.965619210 0.433295430
0.037279500 0.332452950 0.433299050
0.670436760 0.705603220 0.433337700
0.700133940 0.034840540 0.367474140
0.967919520 0.665947800 0.367470300
0.336846440 0.302653100 0.367434360
0.297553550 0.968978140 0.570480730
0.042236870 0.337903950 0.570074500
0.674737890 0.708105530 0.568733700
0.334951450 0.667800030 0.359134870
0.671877210 0.335210690 0.576175000
0.337245050 0.671486280 0.503424180
0.668358490 0.334572650 0.434323660
0.334312680 0.674176150 0.652930310
0.668262030 0.334363930 0.290764790
0.566639260 0.778576260 0.624763830
0.237219890 0.859639640 0.648060490
0.165474060 0.403674570 0.644626440
0.408910390 0.238885220 0.298631400
0.763732790 0.170499370 0.298646200
0.832082320 0.593689920 0.298671930
0.598822960 0.776136470 0.500263260
0.229038880 0.826821840 0.502833780
0.180931210 0.406645230 0.502310200
0.406666510 0.228536290 0.434310150
0.774368170 0.178908230 0.434326160
0.823994970 0.596246180 0.434341010
0.597158500 0.773354880 0.365222800
0.229387920 0.824445190 0.365208830
0.178335150 0.405606950 0.365191840
0.408356620 0.231366300 0.571123650
0.784522650 0.185953660 0.571087620
0.830460800 0.598225990 0.572147920
0.055143070 0.213791920 0.778707860
0.670234800 0.089817360 0.673903630
0.901970330 0.604497200 0.677577190
0.413536550 0.310515010 0.674161120
0.302609440 0.907515770 0.261413450
0.094984880 0.395749110 0.261413420
0.605854600 0.698538810 0.261545680
0.336308660 0.307740050 0.245220360
0.694919510 0.028947350 0.245272040
0.973589330 0.666351080 0.245282770
0.915527980 0.287619500 0.763789340
0.932553760 0.040912090 0.820485480
0.200562850 0.384439580 0.819620690
0.153926100 0.129078190 0.736045420
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065702763 0.037933508 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.075867016 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046029941 0.000000000 0.000000000 1.000000000
Length of vectors
0.075867016 0.075867016 0.046029941
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065703 0.037934 0.000000 1.000000
0.000000 0.075867 0.000000 1.000000
0.065703 0.113801 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 135
number of dos NEDOS = 301 number of ions NIONS = 56
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 172800
max r-space proj IRMAX = 3025 max aug-charges IRDMAX= 5501
dimension x,y,z NGX = 40 NGY = 40 NGZ = 108
dimension x,y,z NGXF= 80 NGYF= 80 NGZF= 216
support grid NGXF= 80 NGYF= 80 NGZF= 216
ions per type = 24 19 13
NGX,Y,Z is equivalent to a cutoff of 8.74, 8.74, 8.26 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.48, 17.48, 16.53 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. 12.41 12.41 35.43*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; 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
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= -0.132E-26a.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 = 14.00 28.09 1.00
Ionic Valenz
ZVAL = 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 209.0000 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. = 19.46 131.30
Fermi-wavevector in a.u.,A,eV,Ry = 0.944139 1.784164 12.128212 0.891398
Thomas-Fermi vector in A = 2.071915
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 30
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 : 1089.59
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 0.000000000
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
length of vectors
7.610030000 7.610029997 21.724990000 0.151734032 0.151734032 0.046029941
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06570276 0.03793351 0.00000000 0.250
0.00000000 0.07586702 0.00000000 0.250
0.06570276 0.11380052 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 -0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.71355219 0.03026774 0.63768290
0.97450597 0.67865256 0.63916554
0.34842897 0.32978729 0.63354690
0.29892183 0.97847645 0.30082590
0.02416955 0.32105291 0.30083551
0.68148911 0.70354060 0.30086649
0.70975356 0.03979383 0.50320170
0.96654197 0.67092663 0.50310997
0.33664415 0.29901032 0.50215817
0.29728425 0.96561921 0.43329543
0.03727950 0.33245295 0.43329905
0.67043676 0.70560322 0.43333770
0.70013394 0.03484054 0.36747414
0.96791952 0.66594780 0.36747030
0.33684644 0.30265310 0.36743436
0.29755355 0.96897814 0.57048073
0.04223687 0.33790395 0.57007450
0.67473789 0.70810553 0.56873370
0.33495145 0.66780003 0.35913487
0.67187721 0.33521069 0.57617500
0.33724505 0.67148628 0.50342418
0.66835849 0.33457265 0.43432366
0.33431268 0.67417615 0.65293031
0.66826203 0.33436393 0.29076479
0.56663926 0.77857626 0.62476383
0.23721989 0.85963964 0.64806049
0.16547406 0.40367457 0.64462644
0.40891039 0.23888522 0.29863140
0.76373279 0.17049937 0.29864620
0.83208232 0.59368992 0.29867193
0.59882296 0.77613647 0.50026326
0.22903888 0.82682184 0.50283378
0.18093121 0.40664523 0.50231020
0.40666651 0.22853629 0.43431015
0.77436817 0.17890823 0.43432616
0.82399497 0.59624618 0.43434101
0.59715850 0.77335488 0.36522280
0.22938792 0.82444519 0.36520883
0.17833515 0.40560695 0.36519184
0.40835662 0.23136630 0.57112365
0.78452265 0.18595366 0.57108762
0.83046080 0.59822599 0.57214792
0.05514307 0.21379192 0.77870786
0.67023480 0.08981736 0.67390363
0.90197033 0.60449720 0.67757719
0.41353655 0.31051501 0.67416112
0.30260944 0.90751577 0.26141345
0.09498488 0.39574911 0.26141342
0.60585460 0.69853881 0.26154568
0.33630866 0.30774005 0.24522036
0.69491951 0.02894735 0.24527204
0.97358933 0.66635108 0.24528277
0.91552798 0.28761950 0.76378934
0.93255376 0.04091209 0.82048548
0.20056285 0.38443958 0.81962069
0.15392610 0.12907819 0.73604542
position of ions in cartesian coordinates (Angst):
5.31498437 0.19947891 13.85365463
4.83373650 4.47264565 13.88586496
1.39670933 2.17345631 13.76380007
-1.44831348 6.44862879 6.53543967
-1.03768014 2.11589256 6.53564845
2.50917004 4.63666976 6.53632149
5.24982976 0.26226041 10.93205190
4.80252750 4.42172807 10.93005907
1.42413333 1.97062132 10.90938122
-1.41185352 6.36389342 9.41333888
-0.98129035 2.19102429 9.41341753
2.41721302 4.65026342 9.41425720
5.19547151 0.22961586 7.98337202
4.83195522 4.38891519 7.98328859
1.41181193 1.99462899 7.98250780
-1.42258492 6.38603037 12.39368815
-0.96430575 2.22694899 12.38486281
2.44042342 4.66675484 12.35573395
0.00800145 4.40112227 7.80220146
3.83752402 2.20919911 12.51739611
0.01142958 4.42541643 10.93688528
3.81317421 2.20499412 9.43567717
-0.02112084 4.44314396 14.18490446
3.81323433 2.20361856 6.31686216
1.34964742 5.13119073 13.57298796
-1.46569125 5.66543725 14.07910766
-0.27672523 2.66040890 14.00450296
2.20285849 1.57436810 6.48776418
5.16327678 1.12367257 6.48808571
4.07317237 3.91270113 6.48864469
1.60384978 5.11511134 10.86821432
-1.40307676 5.44915222 10.92405884
-0.17039926 2.67998697 10.91268407
2.22516033 1.50616369 9.43538367
5.21221651 1.17909099 9.43573148
4.00190078 3.92954811 9.43605410
1.60176718 5.09677933 7.93446168
-1.39137736 5.43348896 7.93415818
-0.18620469 2.67314421 7.93378907
2.22725389 1.52481481 12.40765559
5.26268444 1.22552375 12.40687283
4.04357274 3.94259600 12.42990784
-0.39384105 1.40899122 16.91742047
4.75875053 0.59193945 14.64054962
4.56390036 3.98392628 14.72035768
1.96551128 2.04644275 14.64614359
-1.15024420 5.98096390 5.67920459
-0.78299351 2.60817632 5.67920394
1.95262103 4.60370557 5.68207728
1.38836349 2.02815443 5.32740987
5.17821322 0.19077691 5.32853262
4.87356815 4.39157300 5.32876573
5.87279888 1.89555036 16.59331577
6.94109097 0.26963028 17.82503885
0.06349094 2.53364109 17.80625129
0.68023779 0.85068714 15.99057939
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19847
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 19758
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19758
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 19758
maximum and minimum number of plane-waves per node : 19847 19758
maximum number of plane-waves: 19847
maximum index in each direction:
IXMAX= 12 IYMAX= 12 IZMAX= 35
IXMIN= -12 IYMIN= -12 IZMIN= -35
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 50 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 152048. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10079. kBytes
fftplans : 16448. kBytes
grid : 37004. kBytes
one-center: 172. kBytes
wavefun : 58345. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 25 NGZ = 71
(NGX = 80 NGY = 80 NGZ =216)
gives a total of 44375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 209.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2907
Maximum index for augmentation-charges 1798 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1125
total energy-change (2. order) : 0.1352238E+04 (-0.7868702E+04)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -41931.55607423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01525901
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.05610600
eigenvalues EBANDS = -418.45168573
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1352.23789555 eV
energy without entropy = 1352.29400154 energy(sigma->0) = 1352.25659754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1467
total energy-change (2. order) :-0.1574613E+04 (-0.1529536E+04)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -41931.55607423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01525901
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.01173409
eigenvalues EBANDS = -1993.10932911
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.37537593 eV
energy without entropy = -222.36364184 energy(sigma->0) = -222.37146457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.2090961E+03 (-0.2077174E+03)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -41931.55607423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01525901
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.01765916
eigenvalues EBANDS = -2202.19951225
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.47148413 eV
energy without entropy = -431.45382497 energy(sigma->0) = -431.46559775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.8091965E+01 (-0.8068740E+01)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -41931.55607423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01525901
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.01543479
eigenvalues EBANDS = -2210.29370210
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.56344962 eV
energy without entropy = -439.54801483 energy(sigma->0) = -439.55830469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) :-0.2601914E+00 (-0.2600101E+00)
number of electron 209.0000006 magnetization
augmentation part 5.2142576 magnetization
Broyden mixing:
rms(total) = 0.50727E+01 rms(broyden)= 0.50709E+01
rms(prec ) = 0.53666E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -41931.55607423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01525901
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.01539564
eigenvalues EBANDS = -2210.55393267
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.82364103 eV
energy without entropy = -439.80824540 energy(sigma->0) = -439.81850916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.5274122E+02 (-0.2079518E+02)
number of electron 209.0000001 magnetization
augmentation part 2.5259188 magnetization
Broyden mixing:
rms(total) = 0.23378E+01 rms(broyden)= 0.23370E+01
rms(prec ) = 0.23804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42365.72498055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04655520
PAW double counting = 14110.90476729 -13810.23841445
entropy T*S EENTRO = 0.00359919
eigenvalues EBANDS = -1745.78712301
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.08241913 eV
energy without entropy = -387.08601832 energy(sigma->0) = -387.08361886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1028678E+01 (-0.1217621E+01)
number of electron 209.0000001 magnetization
augmentation part 2.1899747 magnetization
Broyden mixing:
rms(total) = 0.11550E+01 rms(broyden)= 0.11548E+01
rms(prec ) = 0.11858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
1.3207 1.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42476.64259767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.87046298
PAW double counting = 22173.61575826 -21874.70608317
entropy T*S EENTRO = -0.01959482
eigenvalues EBANDS = -1637.88486436
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.05374157 eV
energy without entropy = -386.03414675 energy(sigma->0) = -386.04720997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) : 0.4411183E+00 (-0.3997427E+00)
number of electron 209.0000000 magnetization
augmentation part 2.2731257 magnetization
Broyden mixing:
rms(total) = 0.51546E+00 rms(broyden)= 0.51541E+00
rms(prec ) = 0.55727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
2.1118 1.1494 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42532.89565724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.97247263
PAW double counting = 26641.67743629 -26343.94241172
entropy T*S EENTRO = 0.01405238
eigenvalues EBANDS = -1582.15169284
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61262330 eV
energy without entropy = -385.62667568 energy(sigma->0) = -385.61730743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.2315855E+00 (-0.3718169E+00)
number of electron 209.0000001 magnetization
augmentation part 2.2829212 magnetization
Broyden mixing:
rms(total) = 0.19732E+00 rms(broyden)= 0.19720E+00
rms(prec ) = 0.23127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
2.3999 1.0830 1.0830 0.5856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42576.69076899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.65915268
PAW double counting = 29016.22579510 -28719.08100298
entropy T*S EENTRO = -0.02023246
eigenvalues EBANDS = -1539.18715835
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38103780 eV
energy without entropy = -385.36080533 energy(sigma->0) = -385.37429364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1305
total energy-change (2. order) : 0.1089864E+00 (-0.3601815E-01)
number of electron 209.0000000 magnetization
augmentation part 2.2650251 magnetization
Broyden mixing:
rms(total) = 0.74364E-01 rms(broyden)= 0.74342E-01
rms(prec ) = 0.87052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
2.2992 1.4182 1.0640 1.0640 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42603.67249516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.53662309
PAW double counting = 29871.54052119 -29574.59236019
entropy T*S EENTRO = -0.02050406
eigenvalues EBANDS = -1512.77701350
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27205143 eV
energy without entropy = -385.25154737 energy(sigma->0) = -385.26521675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2986238E-03 (-0.8541237E-02)
number of electron 209.0000000 magnetization
augmentation part 2.2524831 magnetization
Broyden mixing:
rms(total) = 0.50986E-01 rms(broyden)= 0.50955E-01
rms(prec ) = 0.62314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
2.2236 2.2236 1.0610 1.0610 0.6808 0.7583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42617.43930988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.70710512
PAW double counting = 29749.92009644 -29452.91667636
entropy T*S EENTRO = -0.01537905
eigenvalues EBANDS = -1499.24136353
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27235006 eV
energy without entropy = -385.25697101 energy(sigma->0) = -385.26722371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.3094001E-02 (-0.3418755E-02)
number of electron 209.0000000 magnetization
augmentation part 2.2556126 magnetization
Broyden mixing:
rms(total) = 0.23468E-01 rms(broyden)= 0.23454E-01
rms(prec ) = 0.32199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.4913 2.4913 1.0683 1.0683 1.0029 0.8615 0.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42628.28531018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.79938568
PAW double counting = 29667.02829738 -29369.98828352
entropy T*S EENTRO = -0.01962813
eigenvalues EBANDS = -1488.51689449
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26925606 eV
energy without entropy = -385.24962792 energy(sigma->0) = -385.26271335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.1001854E-02 (-0.1523575E-02)
number of electron 209.0000000 magnetization
augmentation part 2.2555037 magnetization
Broyden mixing:
rms(total) = 0.16584E-01 rms(broyden)= 0.16575E-01
rms(prec ) = 0.23329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
2.6121 2.6121 1.1822 1.1822 1.0672 1.0672 0.7008 0.7008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42638.27627295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.91350733
PAW double counting = 29652.80805711 -29355.75969424
entropy T*S EENTRO = -0.01725831
eigenvalues EBANDS = -1478.64977035
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26825420 eV
energy without entropy = -385.25099590 energy(sigma->0) = -385.26250143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.4953098E-03 (-0.1005658E-02)
number of electron 209.0000000 magnetization
augmentation part 2.2556750 magnetization
Broyden mixing:
rms(total) = 0.11184E-01 rms(broyden)= 0.11174E-01
rms(prec ) = 0.16111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
2.9108 2.5995 1.2832 1.2832 1.1435 1.1435 0.9912 0.7014 0.7014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42643.59790215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.95059901
PAW double counting = 29621.68433565 -29324.62786694
entropy T*S EENTRO = -0.01945193
eigenvalues EBANDS = -1473.37164037
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26874951 eV
energy without entropy = -385.24929759 energy(sigma->0) = -385.26226554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.1043608E-02 (-0.3753902E-03)
number of electron 209.0000000 magnetization
augmentation part 2.2560453 magnetization
Broyden mixing:
rms(total) = 0.62283E-02 rms(broyden)= 0.62229E-02
rms(prec ) = 0.96790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
3.4586 2.4346 2.4346 1.1546 1.1546 1.0934 1.0934 0.9310 0.6868 0.6868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42648.27895046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.97786881
PAW double counting = 29610.53189812 -29313.47176734
entropy T*S EENTRO = -0.01815975
eigenvalues EBANDS = -1468.72385971
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26979312 eV
energy without entropy = -385.25163338 energy(sigma->0) = -385.26373987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.1394553E-02 (-0.1754066E-03)
number of electron 209.0000000 magnetization
augmentation part 2.2563328 magnetization
Broyden mixing:
rms(total) = 0.47797E-02 rms(broyden)= 0.47762E-02
rms(prec ) = 0.68698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
3.9419 2.4512 2.4512 1.2369 1.2369 1.0903 1.0903 0.9830 0.9026 0.6749
0.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42652.18133327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99728430
PAW double counting = 29611.72424226 -29314.66416177
entropy T*S EENTRO = -0.01901818
eigenvalues EBANDS = -1464.84137822
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27118767 eV
energy without entropy = -385.25216949 energy(sigma->0) = -385.26484828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.8143703E-03 (-0.2398023E-04)
number of electron 209.0000000 magnetization
augmentation part 2.2560809 magnetization
Broyden mixing:
rms(total) = 0.27695E-02 rms(broyden)= 0.27691E-02
rms(prec ) = 0.41570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
4.7563 2.4712 2.3743 2.3743 1.1501 1.1501 1.1195 1.1195 0.9315 0.9315
0.6806 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42653.83001279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.00059922
PAW double counting = 29609.03299817 -29311.97135529
entropy T*S EENTRO = -0.01879360
eigenvalues EBANDS = -1463.19861495
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27200204 eV
energy without entropy = -385.25320844 energy(sigma->0) = -385.26573751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) :-0.1384846E-02 (-0.1820675E-04)
number of electron 209.0000000 magnetization
augmentation part 2.2559402 magnetization
Broyden mixing:
rms(total) = 0.12726E-02 rms(broyden)= 0.12711E-02
rms(prec ) = 0.18740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
5.6869 3.0222 2.3661 2.3661 1.1727 1.1727 1.0644 1.0644 1.0438 1.0438
0.6802 0.6802 0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42655.49991981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99929452
PAW double counting = 29612.91553009 -29315.85254331
entropy T*S EENTRO = -0.01859917
eigenvalues EBANDS = -1461.53032642
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27338689 eV
energy without entropy = -385.25478772 energy(sigma->0) = -385.26718717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1089
total energy-change (2. order) :-0.4463322E-03 (-0.5471526E-05)
number of electron 209.0000000 magnetization
augmentation part 2.2557700 magnetization
Broyden mixing:
rms(total) = 0.15453E-02 rms(broyden)= 0.15447E-02
rms(prec ) = 0.19541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6791
6.0204 2.9371 2.4558 2.1662 1.2038 1.2038 1.1358 1.1358 1.0828 1.0828
0.6801 0.6801 0.8611 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42655.94467385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99913003
PAW double counting = 29615.63445326 -29318.57237365
entropy T*S EENTRO = -0.01850700
eigenvalues EBANDS = -1461.08503922
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27383322 eV
energy without entropy = -385.25532622 energy(sigma->0) = -385.26766422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.2476007E-03 (-0.1938875E-05)
number of electron 209.0000000 magnetization
augmentation part 2.2558576 magnetization
Broyden mixing:
rms(total) = 0.97446E-03 rms(broyden)= 0.97435E-03
rms(prec ) = 0.12863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
6.4842 3.4398 2.5132 1.9711 1.9711 1.2077 1.2077 1.1141 1.1141 1.1651
1.1651 0.6799 0.6799 0.8928 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42656.04785379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99886321
PAW double counting = 29614.09725343 -29317.03525724
entropy T*S EENTRO = -0.01854592
eigenvalues EBANDS = -1460.98171773
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27408082 eV
energy without entropy = -385.25553490 energy(sigma->0) = -385.26789885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.2825727E-03 (-0.2446308E-05)
number of electron 209.0000000 magnetization
augmentation part 2.2559059 magnetization
Broyden mixing:
rms(total) = 0.45183E-03 rms(broyden)= 0.45158E-03
rms(prec ) = 0.56823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8498
7.5209 3.8579 2.5308 2.5308 2.1278 1.1853 1.1853 1.1334 1.1334 1.1238
1.1238 0.6799 0.6799 0.9529 0.9153 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42656.06882940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99733615
PAW double counting = 29613.98825689 -29316.92655320
entropy T*S EENTRO = -0.01859020
eigenvalues EBANDS = -1460.95916085
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27436340 eV
energy without entropy = -385.25577320 energy(sigma->0) = -385.26816666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.7632657E-04 (-0.1049968E-05)
number of electron 209.0000000 magnetization
augmentation part 2.2559379 magnetization
Broyden mixing:
rms(total) = 0.40524E-03 rms(broyden)= 0.40486E-03
rms(prec ) = 0.47793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
7.8056 4.2349 2.6489 2.6489 1.4964 1.4964 1.2456 1.2456 1.3615 1.1345
1.1345 1.1595 0.6800 0.6800 0.9894 0.8743 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42656.08445450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99721472
PAW double counting = 29613.01134208 -29315.94946047
entropy T*S EENTRO = -0.01864351
eigenvalues EBANDS = -1460.94361523
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27443972 eV
energy without entropy = -385.25579621 energy(sigma->0) = -385.26822522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.2930032E-04 (-0.2674898E-06)
number of electron 209.0000000 magnetization
augmentation part 2.2559099 magnetization
Broyden mixing:
rms(total) = 0.13882E-03 rms(broyden)= 0.13878E-03
rms(prec ) = 0.17100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9257
8.2795 4.6729 2.7362 2.4399 2.0911 2.0911 1.1935 1.1935 1.3779 1.0967
1.0967 0.6799 0.6799 1.0791 1.0791 1.0930 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42656.09114870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99752329
PAW double counting = 29613.19708619 -29316.13516504
entropy T*S EENTRO = -0.01862154
eigenvalues EBANDS = -1460.93732042
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27446902 eV
energy without entropy = -385.25584748 energy(sigma->0) = -385.26826184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1931018E-04 (-0.1689909E-06)
number of electron 209.0000000 magnetization
augmentation part 2.2558864 magnetization
Broyden mixing:
rms(total) = 0.12496E-03 rms(broyden)= 0.12492E-03
rms(prec ) = 0.13749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
8.2864 4.7820 2.7805 2.6446 2.3264 1.6143 1.6143 1.2158 1.2158 1.1075
1.1075 1.1081 1.1081 0.6800 0.6800 1.0444 0.8871 0.8871 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42656.09802492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99775319
PAW double counting = 29613.50608721 -29316.44426907
entropy T*S EENTRO = -0.01861814
eigenvalues EBANDS = -1460.93059381
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27448833 eV
energy without entropy = -385.25587019 energy(sigma->0) = -385.26828228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2605659E-05 (-0.3696177E-07)
number of electron 209.0000000 magnetization
augmentation part 2.2558864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34449.89245098
-Hartree energ DENC = -42656.10181032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.99765240
PAW double counting = 29613.26548251 -29316.20365575
entropy T*S EENTRO = -0.01861628
eigenvalues EBANDS = -1460.92672070
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27449094 eV
energy without entropy = -385.25587466 energy(sigma->0) = -385.26828551
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -68.4785 2 -67.7175 3 -67.7466 4 -67.7713 5 -67.7726
6 -67.7972 7 -67.6912 8 -67.6445 9 -67.5237 10 -67.5625
11 -67.5829 12 -67.7644 13 -67.5913 14 -67.5730 15 -67.5263
16 -67.3198 17 -67.4565 18 -68.1064 19 -67.4594 20 -67.4477
21 -67.4941 22 -67.2996 23 -67.9105 24 -67.4020 25 -89.8135
26 -88.2571 27 -88.4106 28 -88.7470 29 -88.7679 30 -88.7671
31 -89.2867 32 -89.0119 33 -89.0591 34 -88.9669 35 -89.0597
36 -89.1234 37 -89.0732 38 -89.0028 39 -88.9917 40 -88.8507
41 -89.1618 42 -89.1983 43 -87.7573 44 -38.9330 45 -38.8556
46 -38.3000 47 -38.8574 48 -38.8593 49 -38.8820 50 -35.6088
51 -35.6222 52 -35.6212 53 -35.4446 54 -35.0702 55 -35.2159
56 -35.5285
E-fermi : 1.3384 XC(G=0): -5.8614 alpha+bet : -6.4256
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.8796 2.00000
2 -17.3507 2.00000
3 -16.6113 2.00000
4 -16.5044 2.00000
5 -16.4104 2.00000
6 -16.1827 2.00000
7 -16.0869 2.00000
8 -15.9181 2.00000
9 -15.8021 2.00000
10 -15.7287 2.00000
11 -15.6454 2.00000
12 -15.6222 2.00000
13 -15.5535 2.00000
14 -15.5229 2.00000
15 -15.3128 2.00000
16 -15.1601 2.00000
17 -15.1047 2.00000
18 -14.9780 2.00000
19 -14.8350 2.00000
20 -14.7149 2.00000
21 -14.5654 2.00000
22 -14.4884 2.00000
23 -14.4205 2.00000
24 -14.2734 2.00000
25 -9.1132 2.00000
26 -8.9896 2.00000
27 -8.9220 2.00000
28 -8.8512 2.00000
29 -8.4596 2.00000
30 -8.2914 2.00000
31 -8.1790 2.00000
32 -8.0436 2.00000
33 -7.9506 2.00000
34 -7.7941 2.00000
35 -7.7060 2.00000
36 -7.6840 2.00000
37 -7.5943 2.00000
38 -7.3811 2.00000
39 -7.2704 2.00000
40 -7.2357 2.00000
41 -7.2037 2.00000
42 -7.0471 2.00000
43 -6.4916 2.00000
44 -6.3954 2.00000
45 -6.3008 2.00000
46 -6.2048 2.00000
47 -6.1751 2.00000
48 -5.8978 2.00000
49 -5.6304 2.00000
50 -5.5833 2.00000
51 -5.5670 2.00000
52 -5.4762 2.00000
53 -5.3976 2.00000
54 -5.3727 2.00000
55 -5.3273 2.00000
56 -5.2451 2.00000
57 -5.1889 2.00000
58 -5.1527 2.00000
59 -5.0251 2.00000
60 -4.8516 2.00000
61 -4.8294 2.00000
62 -4.7112 2.00000
63 -4.6774 2.00000
64 -4.6684 2.00000
65 -4.4756 2.00000
66 -4.3694 2.00000
67 -4.1392 2.00000
68 -4.0964 2.00000
69 -4.0107 2.00000
70 -3.7612 2.00000
71 -3.7233 2.00000
72 -3.5760 2.00000
73 -3.4700 2.00000
74 -3.4277 2.00000
75 -3.4171 2.00000
76 -3.3070 2.00000
77 -3.1719 2.00000
78 -3.1359 2.00000
79 -3.0853 2.00000
80 -3.0152 2.00000
81 -2.7645 2.00000
82 -2.6772 2.00000
83 -2.5948 2.00000
84 -2.3270 2.00000
85 -2.1230 2.00000
86 -1.8927 2.00000
87 -1.6728 2.00000
88 -1.6047 2.00000
89 -1.5785 2.00000
90 -1.5498 2.00000
91 -1.5129 2.00000
92 -1.4768 2.00000
93 -1.4055 2.00000
94 -1.3543 2.00000
95 -1.3208 2.00000
96 -1.2952 2.00000
97 -1.2720 2.00000
98 -1.2603 2.00000
99 -1.1673 2.00000
100 -1.0350 2.00000
101 -0.8613 2.00000
102 -0.2488 2.00000
103 -0.1731 2.00000
104 0.8381 2.00230
105 1.1161 2.06635
106 2.5212 -0.00000
107 3.8268 -0.00000
108 3.9537 -0.00000
109 4.3519 -0.00000
110 4.6241 -0.00000
111 4.8188 -0.00000
112 4.9174 -0.00000
113 4.9481 -0.00000
114 5.0510 -0.00000
115 5.0663 -0.00000
116 5.3073 -0.00000
117 5.3733 -0.00000
118 5.4345 -0.00000
119 5.4751 -0.00000
120 5.5235 -0.00000
121 5.6033 -0.00000
122 5.7019 -0.00000
123 5.8346 -0.00000
124 5.8698 -0.00000
125 6.0090 -0.00000
126 6.0235 -0.00000
127 6.0915 -0.00000
128 6.2357 -0.00000
129 6.3253 -0.00000
130 6.4910 -0.00000
131 6.5509 -0.00000
132 6.5991 -0.00000
133 6.7589 0.00000
134 6.8995 0.00000
135 6.9616 0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -17.5386 2.00000
2 -17.2048 2.00000
3 -17.0530 2.00000
4 -16.6435 2.00000
5 -16.6136 2.00000
6 -16.3700 2.00000
7 -16.2767 2.00000
8 -16.1650 2.00000
9 -15.9414 2.00000
10 -15.9221 2.00000
11 -15.6383 2.00000
12 -15.4739 2.00000
13 -15.3066 2.00000
14 -15.2750 2.00000
15 -15.0952 2.00000
16 -14.9878 2.00000
17 -14.9107 2.00000
18 -14.7719 2.00000
19 -14.6935 2.00000
20 -14.6029 2.00000
21 -14.5519 2.00000
22 -14.4839 2.00000
23 -14.4563 2.00000
24 -14.3720 2.00000
25 -9.2633 2.00000
26 -9.0972 2.00000
27 -8.9779 2.00000
28 -8.8430 2.00000
29 -8.5630 2.00000
30 -8.5336 2.00000
31 -8.4701 2.00000
32 -8.2613 2.00000
33 -8.0174 2.00000
34 -7.8905 2.00000
35 -7.8841 2.00000
36 -7.7714 2.00000
37 -7.5665 2.00000
38 -7.4938 2.00000
39 -7.2672 2.00000
40 -7.0267 2.00000
41 -6.9885 2.00000
42 -6.8055 2.00000
43 -6.7245 2.00000
44 -6.5344 2.00000
45 -6.4260 2.00000
46 -6.2712 2.00000
47 -6.0493 2.00000
48 -5.9023 2.00000
49 -5.7663 2.00000
50 -5.7187 2.00000
51 -5.5138 2.00000
52 -5.4033 2.00000
53 -5.3323 2.00000
54 -5.2288 2.00000
55 -5.1934 2.00000
56 -5.0863 2.00000
57 -4.9660 2.00000
58 -4.9103 2.00000
59 -4.8595 2.00000
60 -4.7798 2.00000
61 -4.7073 2.00000
62 -4.6098 2.00000
63 -4.5495 2.00000
64 -4.3688 2.00000
65 -4.2978 2.00000
66 -4.2787 2.00000
67 -4.1715 2.00000
68 -4.0537 2.00000
69 -3.9702 2.00000
70 -3.8306 2.00000
71 -3.7647 2.00000
72 -3.6261 2.00000
73 -3.4792 2.00000
74 -3.4346 2.00000
75 -3.3060 2.00000
76 -3.2789 2.00000
77 -3.0813 2.00000
78 -3.0438 2.00000
79 -2.8936 2.00000
80 -2.8006 2.00000
81 -2.6670 2.00000
82 -2.6551 2.00000
83 -2.5644 2.00000
84 -2.4408 2.00000
85 -2.3084 2.00000
86 -2.2165 2.00000
87 -1.9517 2.00000
88 -1.9104 2.00000
89 -1.7535 2.00000
90 -1.6463 2.00000
91 -1.5935 2.00000
92 -1.5576 2.00000
93 -1.5242 2.00000
94 -1.3641 2.00000
95 -1.3052 2.00000
96 -1.1881 2.00000
97 -1.1690 2.00000
98 -1.0730 2.00000
99 -0.9523 2.00000
100 -0.8085 2.00000
101 -0.7989 2.00000
102 -0.6724 2.00000
103 -0.5645 2.00000
104 0.8290 2.00187
105 1.3335 1.04167
106 2.7322 -0.00000
107 3.8865 -0.00000
108 4.1334 -0.00000
109 4.3556 -0.00000
110 4.5859 -0.00000
111 4.8357 -0.00000
112 4.9399 -0.00000
113 5.0778 -0.00000
114 5.1102 -0.00000
115 5.2529 -0.00000
116 5.3136 -0.00000
117 5.4125 -0.00000
118 5.4641 -0.00000
119 5.5882 -0.00000
120 5.6190 -0.00000
121 5.7176 -0.00000
122 5.8214 -0.00000
123 5.8377 -0.00000
124 5.9003 -0.00000
125 5.9670 -0.00000
126 5.9822 -0.00000
127 6.0849 -0.00000
128 6.2141 -0.00000
129 6.2963 -0.00000
130 6.3325 -0.00000
131 6.3669 -0.00000
132 6.4687 -0.00000
133 6.5167 -0.00000
134 6.5895 -0.00000
135 6.6756 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -17.4630 2.00000
2 -17.3133 2.00000
3 -16.9691 2.00000
4 -16.8575 2.00000
5 -16.5619 2.00000
6 -16.3428 2.00000
7 -16.1844 2.00000
8 -16.1469 2.00000
9 -15.9786 2.00000
10 -15.8548 2.00000
11 -15.5717 2.00000
12 -15.4955 2.00000
13 -15.3650 2.00000
14 -15.2686 2.00000
15 -15.1162 2.00000
16 -15.0742 2.00000
17 -14.8626 2.00000
18 -14.7597 2.00000
19 -14.6585 2.00000
20 -14.6203 2.00000
21 -14.5643 2.00000
22 -14.5391 2.00000
23 -14.4571 2.00000
24 -14.3308 2.00000
25 -9.2523 2.00000
26 -9.0268 2.00000
27 -8.9127 2.00000
28 -8.8964 2.00000
29 -8.6422 2.00000
30 -8.5205 2.00000
31 -8.3764 2.00000
32 -8.2300 2.00000
33 -8.0943 2.00000
34 -7.9779 2.00000
35 -7.8526 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.316 15.978 0.001 0.000 0.003 0.002 0.000 0.010
15.978 19.174 0.001 0.000 0.003 0.002 0.000 0.012
0.001 0.001 -6.689 -0.007 0.009 -9.137 -0.011 0.015
0.000 0.000 -0.007 -6.690 0.017 -0.011 -9.138 0.027
0.003 0.003 0.009 0.017 -6.648 0.015 0.027 -9.074
0.002 0.002 -9.137 -0.011 0.015 -11.807 -0.016 0.023
0.000 0.000 -0.011 -9.138 0.027 -0.016 -11.808 0.043
0.010 0.012 0.015 0.027 -9.074 0.023 0.043 -11.709
total augmentation occupancy for first ion, spin component: 1
7.716 -3.592 -0.071 0.011 -0.604 0.016 -0.007 0.177
-3.592 1.782 0.058 -0.013 0.515 -0.012 0.002 -0.113
-0.071 0.058 2.388 0.049 -0.044 -0.430 -0.029 0.037
0.011 -0.013 0.049 2.361 -0.175 -0.029 -0.444 0.091
-0.604 0.515 -0.044 -0.175 2.115 0.038 0.090 -0.274
0.016 -0.012 -0.430 -0.029 0.038 0.085 0.009 -0.010
-0.007 0.002 -0.029 -0.444 0.090 0.009 0.089 -0.025
0.177 -0.113 0.037 0.091 -0.274 -0.010 -0.025 0.043
------------------------ aborting loop because EDIFF is reached ----------------------------------------