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 2024.02.16 00:22:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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 = 1.41 0.75 0.77 0.32 0.73
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 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 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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 = 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 = 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
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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.569 0.472 0.480- 4 2.08 3 2.08 5 2.29 48 2.31
2 0.341 0.512 0.456- 11 1.46 12 1.46
3 0.635 0.369 0.416- 15 1.44 16 1.46 1 2.08
4 0.612 0.453 0.610- 14 1.46 13 1.46 1 2.08
5 0.594 0.607 0.414- 10 1.52 9 1.54 6 1.54 1 2.29
6 0.584 0.686 0.480- 18 1.10 17 1.11 5 1.54 7 1.56
7 0.678 0.708 0.516- 20 1.10 19 1.10 8 1.55 6 1.56
8 0.742 0.640 0.473- 21 1.10 22 1.10 9 1.53 7 1.55
9 0.693 0.611 0.388- 23 1.10 24 1.11 8 1.53 5 1.54
10 0.530 0.609 0.336- 27 1.10 26 1.10 25 1.11 5 1.52
11 0.318 0.588 0.513- 30 1.10 28 1.10 29 1.12 2 1.46
12 0.269 0.447 0.464- 32 1.11 33 1.11 31 1.12 2 1.46
13 0.597 0.523 0.676- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.597 0.365 0.647- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.729 0.351 0.430- 42 1.11 41 1.11 40 1.12 3 1.44
16 0.607 0.352 0.324- 43 1.10 44 1.11 45 1.11 3 1.46
17 0.558 0.743 0.441- 6 1.11
18 0.534 0.674 0.532- 6 1.10
19 0.697 0.776 0.497- 7 1.10
20 0.681 0.706 0.590- 7 1.10
21 0.809 0.668 0.460- 8 1.10
22 0.752 0.582 0.518- 8 1.10
23 0.719 0.549 0.359- 9 1.10
24 0.700 0.663 0.336- 9 1.11
25 0.540 0.672 0.299- 10 1.11
26 0.460 0.605 0.358- 10 1.10
27 0.542 0.554 0.289- 10 1.10
28 0.309 0.571 0.584- 11 1.10
29 0.252 0.617 0.494- 11 1.12
30 0.367 0.643 0.510- 11 1.10
31 0.203 0.475 0.445- 12 1.12
32 0.259 0.423 0.533- 12 1.11
33 0.281 0.388 0.421- 12 1.11
34 0.529 0.523 0.704- 13 1.11
35 0.611 0.589 0.648- 13 1.10
36 0.644 0.513 0.733- 13 1.11
37 0.609 0.313 0.596- 14 1.10
38 0.528 0.357 0.673- 14 1.11
39 0.643 0.352 0.703- 14 1.11
40 0.773 0.391 0.385- 15 1.12
41 0.742 0.279 0.417- 15 1.11
42 0.746 0.365 0.500- 15 1.11
43 0.535 0.365 0.317- 16 1.10
44 0.616 0.281 0.306- 16 1.11
45 0.643 0.393 0.274- 16 1.11
46 0.408 0.411 0.460- 48 1.05
47 0.460 0.316 0.490- 48 1.04
48 0.461 0.368 0.445- 47 1.04 46 1.05 1 2.31
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.568646580 0.472353190 0.479977530
0.340646880 0.512387590 0.456446520
0.634904150 0.368595590 0.415531630
0.612185240 0.453097720 0.610018550
0.594199690 0.607479810 0.414311680
0.583785340 0.686281930 0.479602210
0.678206090 0.708161350 0.516483110
0.742077870 0.639776140 0.473223290
0.693205890 0.610715720 0.388411110
0.529532380 0.609312170 0.336058360
0.317728390 0.588015280 0.512738260
0.269132170 0.447244310 0.463989260
0.597496370 0.522690260 0.676417600
0.596656000 0.364563660 0.646862910
0.728539470 0.351033870 0.429723550
0.606572530 0.352137660 0.323917280
0.557870910 0.743327800 0.440626300
0.534042260 0.674473930 0.532204950
0.697059340 0.776490860 0.497414830
0.681203840 0.705648350 0.589732910
0.808597420 0.667680090 0.459708210
0.751673260 0.581812200 0.517641170
0.719017230 0.548871640 0.358622010
0.699646310 0.663139620 0.336437230
0.539821100 0.672457510 0.299109930
0.459523380 0.604676090 0.357790140
0.542214370 0.554119160 0.289357640
0.309207820 0.571179200 0.583884330
0.251784210 0.617122770 0.493936340
0.366797340 0.642704860 0.509563440
0.202805700 0.475468040 0.444778610
0.258885810 0.423384800 0.533472600
0.281000990 0.388051820 0.420796430
0.528842870 0.522889780 0.703743380
0.611162450 0.589049570 0.648445960
0.643724260 0.512755360 0.733106580
0.608930890 0.313477920 0.595593450
0.527805270 0.356606060 0.672885920
0.642886450 0.352236730 0.703053020
0.773386230 0.390742620 0.385499950
0.742124370 0.279161000 0.416841280
0.745711510 0.365126190 0.499977020
0.535090450 0.365438460 0.316650480
0.616101750 0.280984560 0.306480960
0.642695950 0.393301340 0.274165370
0.408460630 0.410896060 0.460480050
0.459560870 0.315639520 0.489803480
0.461308050 0.367862430 0.444615930
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
----------------------------------------------------------------------------------------
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)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 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= 82
number of dos NEDOS = 301 number of ions NIONS = 48
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 3 12 31 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -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= -0.514E-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 = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 114.0000 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 = 0.30E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 70.31 474.49
Fermi-wavevector in a.u.,A,eV,Ry = 0.529198 1.000040 3.810324 0.280051
Thomas-Fermi vector in A = 1.551183
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 25
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 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)
0.56864658 0.47235319 0.47997753
0.34064688 0.51238759 0.45644652
0.63490415 0.36859559 0.41553163
0.61218524 0.45309772 0.61001855
0.59419969 0.60747981 0.41431168
0.58378534 0.68628193 0.47960221
0.67820609 0.70816135 0.51648311
0.74207787 0.63977614 0.47322329
0.69320589 0.61071572 0.38841111
0.52953238 0.60931217 0.33605836
0.31772839 0.58801528 0.51273826
0.26913217 0.44724431 0.46398926
0.59749637 0.52269026 0.67641760
0.59665600 0.36456366 0.64686291
0.72853947 0.35103387 0.42972355
0.60657253 0.35213766 0.32391728
0.55787091 0.74332780 0.44062630
0.53404226 0.67447393 0.53220495
0.69705934 0.77649086 0.49741483
0.68120384 0.70564835 0.58973291
0.80859742 0.66768009 0.45970821
0.75167326 0.58181220 0.51764117
0.71901723 0.54887164 0.35862201
0.69964631 0.66313962 0.33643723
0.53982110 0.67245751 0.29910993
0.45952338 0.60467609 0.35779014
0.54221437 0.55411916 0.28935764
0.30920782 0.57117920 0.58388433
0.25178421 0.61712277 0.49393634
0.36679734 0.64270486 0.50956344
0.20280570 0.47546804 0.44477861
0.25888581 0.42338480 0.53347260
0.28100099 0.38805182 0.42079643
0.52884287 0.52288978 0.70374338
0.61116245 0.58904957 0.64844596
0.64372426 0.51275536 0.73310658
0.60893089 0.31347792 0.59559345
0.52780527 0.35660606 0.67288592
0.64288645 0.35223673 0.70305302
0.77338623 0.39074262 0.38549995
0.74212437 0.27916100 0.41684128
0.74571151 0.36512619 0.49997702
0.53509045 0.36543846 0.31665048
0.61610175 0.28098456 0.30648096
0.64269595 0.39330134 0.27416537
0.40846063 0.41089606 0.46048005
0.45956087 0.31563952 0.48980348
0.46130805 0.36786243 0.44461593
position of ions in cartesian coordinates (Angst):
8.52969870 7.08529785 7.19966295
5.10970320 7.68581385 6.84669780
9.52356225 5.52893385 6.23297445
9.18277860 6.79646580 9.15027825
8.91299535 9.11219715 6.21467520
8.75678010 10.29422895 7.19403315
10.17309135 10.62242025 7.74724665
11.13116805 9.59664210 7.09834935
10.39808835 9.16073580 5.82616665
7.94298570 9.13968255 5.04087540
4.76592585 8.82022920 7.69107390
4.03698255 6.70866465 6.95983890
8.96244555 7.84035390 10.14626400
8.94984000 5.46845490 9.70294365
10.92809205 5.26550805 6.44585325
9.09858795 5.28206490 4.85875920
8.36806365 11.14991700 6.60939450
8.01063390 10.11710895 7.98307425
10.45589010 11.64736290 7.46122245
10.21805760 10.58472525 8.84599365
12.12896130 10.01520135 6.89562315
11.27509890 8.72718300 7.76461755
10.78525845 8.23307460 5.37933015
10.49469465 9.94709430 5.04655845
8.09731650 10.08686265 4.48664895
6.89285070 9.07014135 5.36685210
8.13321555 8.31178740 4.34036460
4.63811730 8.56768800 8.75826495
3.77676315 9.25684155 7.40904510
5.50196010 9.64057290 7.64345160
3.04208550 7.13202060 6.67167915
3.88328715 6.35077200 8.00208900
4.21501485 5.82077730 6.31194645
7.93264305 7.84334670 10.55615070
9.16743675 8.83574355 9.72668940
9.65586390 7.69133040 10.99659870
9.13396335 4.70216880 8.93390175
7.91707905 5.34909090 10.09328880
9.64329675 5.28355095 10.54579530
11.60079345 5.86113930 5.78249925
11.13186555 4.18741500 6.25261920
11.18567265 5.47689285 7.49965530
8.02635675 5.48157690 4.74975720
9.24152625 4.21476840 4.59721440
9.64043925 5.89952010 4.11248055
6.12690945 6.16344090 6.90720075
6.89341305 4.73459280 7.34705220
6.91962075 5.51793645 6.66923895
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 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 610530. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6135. kBytes
fftplans : 141100. kBytes
grid : 351539. kBytes
one-center: 746. kBytes
wavefun : 81010. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 114.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2767
Maximum index for augmentation-charges 6578 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6316237E+03 (-0.3377303E+04)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -12766.29435596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54416383
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01813798
eigenvalues EBANDS = -999.19380711
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.62372278 eV
energy without entropy = 631.60558480 energy(sigma->0) = 631.61767679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6780921E+03 (-0.6438310E+03)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -12766.29435596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54416383
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.04645224
eigenvalues EBANDS = -1677.31417394
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.46832979 eV
energy without entropy = -46.51478203 energy(sigma->0) = -46.48381387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2181718E+03 (-0.2160723E+03)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -12766.29435596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54416383
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1895.45114327
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264.64015555 eV
energy without entropy = -264.65175136 energy(sigma->0) = -264.64402082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1830957E+02 (-0.1823144E+02)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -12766.29435596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54416383
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -1913.76071635
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.94972857 eV
energy without entropy = -282.96132444 energy(sigma->0) = -282.95359386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4849535E+00 (-0.4847181E+00)
number of electron 113.9999955 magnetization
augmentation part 11.3091453 magnetization
Broyden mixing:
rms(total) = 0.27318E+01 rms(broyden)= 0.27298E+01
rms(prec ) = 0.32499E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -12766.29435596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54416383
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159600
eigenvalues EBANDS = -1914.24566995
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.43468204 eV
energy without entropy = -283.44627804 energy(sigma->0) = -283.43854737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2471147E+02 (-0.5268228E+01)
number of electron 113.9999962 magnetization
augmentation part 10.6666163 magnetization
Broyden mixing:
rms(total) = 0.13452E+01 rms(broyden)= 0.13447E+01
rms(prec ) = 0.15180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
1.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -12976.75019058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.05973588
PAW double counting = 5622.71204884 -5671.36605115
entropy T*S EENTRO = 0.03048553
eigenvalues EBANDS = -1691.66957298
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.72321398 eV
energy without entropy = -258.75369951 energy(sigma->0) = -258.73337582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3458800E+01 (-0.1180194E+01)
number of electron 113.9999963 magnetization
augmentation part 10.5463241 magnetization
Broyden mixing:
rms(total) = 0.74080E+00 rms(broyden)= 0.74059E+00
rms(prec ) = 0.81745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
1.1244 1.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13090.54735521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 392.32873596
PAW double counting = 7374.45137518 -7425.62971763
entropy T*S EENTRO = 0.01171539
eigenvalues EBANDS = -1578.13949779
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.26441362 eV
energy without entropy = -255.27612901 energy(sigma->0) = -255.26831875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7228488E+00 (-0.4600785E+00)
number of electron 113.9999965 magnetization
augmentation part 10.3996013 magnetization
Broyden mixing:
rms(total) = 0.61034E+00 rms(broyden)= 0.60889E+00
rms(prec ) = 0.78607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
2.1763 1.2852 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13147.21484971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 395.70855554
PAW double counting = 8582.09895890 -8634.95181303
entropy T*S EENTRO = 0.03970028
eigenvalues EBANDS = -1522.48244727
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.54156481 eV
energy without entropy = -254.58126509 energy(sigma->0) = -254.55479823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2110390E+00 (-0.1170876E+01)
number of electron 113.9999963 magnetization
augmentation part 10.5532463 magnetization
Broyden mixing:
rms(total) = 0.27690E+00 rms(broyden)= 0.27416E+00
rms(prec ) = 0.35970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
2.2513 1.2285 1.2285 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13172.67634339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 396.68723528
PAW double counting = 8996.90150847 -9050.88216421
entropy T*S EENTRO = 0.01159855
eigenvalues EBANDS = -1496.63269098
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.33052580 eV
energy without entropy = -254.34212435 energy(sigma->0) = -254.33439198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2085287E+00 (-0.5395219E-01)
number of electron 113.9999963 magnetization
augmentation part 10.5194954 magnetization
Broyden mixing:
rms(total) = 0.16251E+00 rms(broyden)= 0.16242E+00
rms(prec ) = 0.22147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
2.2562 1.5979 1.0143 1.0143 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13194.16568380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.45321458
PAW double counting = 9120.32443324 -9174.02239848
entropy T*S EENTRO = 0.01162650
eigenvalues EBANDS = -1475.98351960
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.12199708 eV
energy without entropy = -254.13362358 energy(sigma->0) = -254.12587258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7010670E-01 (-0.2924398E-01)
number of electron 113.9999963 magnetization
augmentation part 10.5116909 magnetization
Broyden mixing:
rms(total) = 0.59733E-01 rms(broyden)= 0.59508E-01
rms(prec ) = 0.99068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.2477 1.5986 1.0400 1.0400 0.3562 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13204.55120021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.62414264
PAW double counting = 9130.66473832 -9184.16431276
entropy T*S EENTRO = 0.01619634
eigenvalues EBANDS = -1465.90178518
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.05189038 eV
energy without entropy = -254.06808672 energy(sigma->0) = -254.05728916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.9727112E-02 (-0.3185357E-02)
number of electron 113.9999963 magnetization
augmentation part 10.5096854 magnetization
Broyden mixing:
rms(total) = 0.40939E-01 rms(broyden)= 0.40878E-01
rms(prec ) = 0.76028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
2.0835 2.0835 1.0761 1.0761 1.0780 1.0780 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13210.10832634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.72137405
PAW double counting = 9116.66260632 -9170.00964086
entropy T*S EENTRO = 0.02277637
eigenvalues EBANDS = -1460.59128329
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.04216327 eV
energy without entropy = -254.06493964 energy(sigma->0) = -254.04975539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1137884E-01 (-0.9418188E-02)
number of electron 113.9999963 magnetization
augmentation part 10.4938893 magnetization
Broyden mixing:
rms(total) = 0.59783E-01 rms(broyden)= 0.59593E-01
rms(prec ) = 0.82815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
2.4610 2.4610 0.3580 1.2937 1.2937 0.9908 0.9908 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13225.27657404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.94885551
PAW double counting = 9073.84138176 -9126.91539175
entropy T*S EENTRO = 0.04992935
eigenvalues EBANDS = -1445.93931572
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.03078442 eV
energy without entropy = -254.08071377 energy(sigma->0) = -254.04742754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4561732E-02 (-0.3336459E-02)
number of electron 113.9999963 magnetization
augmentation part 10.4987711 magnetization
Broyden mixing:
rms(total) = 0.19688E-01 rms(broyden)= 0.19627E-01
rms(prec ) = 0.31615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.7479 2.7479 0.3580 1.2180 1.2180 1.0278 1.0278 1.0436 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13237.43507243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.10257058
PAW double counting = 9054.95164961 -9107.98897978
entropy T*S EENTRO = 0.05032639
eigenvalues EBANDS = -1433.96704755
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.02622269 eV
energy without entropy = -254.07654908 energy(sigma->0) = -254.04299816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4862272E-02 (-0.4572070E-03)
number of electron 113.9999963 magnetization
augmentation part 10.4969700 magnetization
Broyden mixing:
rms(total) = 0.23081E-01 rms(broyden)= 0.23076E-01
rms(prec ) = 0.33092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
3.6107 2.5588 1.3842 1.3842 1.3719 0.3580 1.0661 1.0661 0.8398 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13241.48381260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.12343815
PAW double counting = 9043.72142878 -9096.75333300
entropy T*S EENTRO = 0.05018979
eigenvalues EBANDS = -1429.94932657
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.03108496 eV
energy without entropy = -254.08127476 energy(sigma->0) = -254.04781489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.8369769E-02 (-0.6200316E-03)
number of electron 113.9999963 magnetization
augmentation part 10.5008616 magnetization
Broyden mixing:
rms(total) = 0.81605E-02 rms(broyden)= 0.81036E-02
rms(prec ) = 0.13148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
4.6264 2.4676 1.6603 1.6603 1.4652 0.3580 1.0857 1.0857 0.9115 0.9115
0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13246.87874900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.15174871
PAW double counting = 9039.50211184 -9092.55317015
entropy T*S EENTRO = 0.04727496
eigenvalues EBANDS = -1424.56900157
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.03945473 eV
energy without entropy = -254.08672969 energy(sigma->0) = -254.05521305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8417882E-02 (-0.2244792E-03)
number of electron 113.9999963 magnetization
augmentation part 10.5005488 magnetization
Broyden mixing:
rms(total) = 0.60071E-02 rms(broyden)= 0.59840E-02
rms(prec ) = 0.87642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
4.8615 2.5322 1.7642 1.7642 0.3580 1.2905 1.2905 1.0533 1.0533 0.9748
0.8334 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13249.63221775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.16457753
PAW double counting = 9041.52396400 -9094.59037296
entropy T*S EENTRO = 0.04303467
eigenvalues EBANDS = -1421.81718859
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.04787261 eV
energy without entropy = -254.09090728 energy(sigma->0) = -254.06221750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6143862E-02 (-0.1764010E-03)
number of electron 113.9999963 magnetization
augmentation part 10.5019329 magnetization
Broyden mixing:
rms(total) = 0.10180E-01 rms(broyden)= 0.10166E-01
rms(prec ) = 0.13056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
5.5018 3.1639 2.3775 0.3580 1.3388 1.3388 1.3262 1.3262 1.1275 1.1275
0.9667 0.9667 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13249.93541272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.14360514
PAW double counting = 9044.64887762 -9097.72453078
entropy T*S EENTRO = 0.03876514
eigenvalues EBANDS = -1421.48565136
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.05401648 eV
energy without entropy = -254.09278162 energy(sigma->0) = -254.06693819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 206
total energy-change (2. order) :-0.3890820E-02 (-0.1249536E-03)
number of electron 113.9999963 magnetization
augmentation part 10.5013557 magnetization
Broyden mixing:
rms(total) = 0.32629E-02 rms(broyden)= 0.32471E-02
rms(prec ) = 0.42522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7519
6.9876 3.0484 2.2269 1.6980 1.6980 1.5250 0.3580 1.0860 1.0860 1.0302
1.0302 0.9532 0.9532 0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.60359862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13810527
PAW double counting = 9047.25286241 -9100.31998348
entropy T*S EENTRO = 0.04156242
eigenvalues EBANDS = -1420.82718577
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.05790730 eV
energy without entropy = -254.09946971 energy(sigma->0) = -254.07176144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1156547E-02 (-0.1628809E-04)
number of electron 113.9999963 magnetization
augmentation part 10.5010389 magnetization
Broyden mixing:
rms(total) = 0.21458E-02 rms(broyden)= 0.21395E-02
rms(prec ) = 0.28284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
7.1502 3.1668 2.3561 1.8347 1.8347 1.5022 0.3580 1.1300 1.1300 1.0519
1.0519 1.0030 0.8925 0.8925 0.8041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.70691557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13512502
PAW double counting = 9046.19331030 -9099.25765373
entropy T*S EENTRO = 0.04289180
eigenvalues EBANDS = -1420.72615214
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.05906384 eV
energy without entropy = -254.10195565 energy(sigma->0) = -254.07336111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.9900061E-03 (-0.9754506E-05)
number of electron 113.9999963 magnetization
augmentation part 10.5007936 magnetization
Broyden mixing:
rms(total) = 0.18907E-02 rms(broyden)= 0.18900E-02
rms(prec ) = 0.25761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7782
7.3601 3.3324 2.3716 2.2569 2.2569 0.3580 1.1232 1.1232 1.2631 1.1293
1.1293 1.0507 1.0507 0.9144 0.9144 0.8174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.78629569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13669567
PAW double counting = 9046.62179184 -9099.68668123
entropy T*S EENTRO = 0.04331132
eigenvalues EBANDS = -1420.64920624
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.06005385 eV
energy without entropy = -254.10336516 energy(sigma->0) = -254.07449095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.7448202E-03 (-0.1060378E-04)
number of electron 113.9999963 magnetization
augmentation part 10.5006252 magnetization
Broyden mixing:
rms(total) = 0.92437E-03 rms(broyden)= 0.91949E-03
rms(prec ) = 0.12066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8546
7.7768 4.1785 2.5645 2.3890 2.3890 0.3580 1.0791 1.0791 1.3479 1.3479
1.0479 1.0479 1.1158 1.1158 0.9102 0.9102 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.81321018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13586204
PAW double counting = 9046.10326135 -9099.16673321
entropy T*S EENTRO = 0.04467917
eigenvalues EBANDS = -1420.62498833
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.06079867 eV
energy without entropy = -254.10547784 energy(sigma->0) = -254.07569173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4073624E-03 (-0.5518933E-05)
number of electron 113.9999963 magnetization
augmentation part 10.5006122 magnetization
Broyden mixing:
rms(total) = 0.69667E-03 rms(broyden)= 0.69296E-03
rms(prec ) = 0.90037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8710
7.8081 4.6773 2.4135 2.4135 2.2538 2.0754 0.3580 1.3723 1.3723 1.1065
1.1065 1.0446 1.0446 0.9415 0.9415 0.9571 0.9571 0.8350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.77475697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13433200
PAW double counting = 9046.01592862 -9099.07810715
entropy T*S EENTRO = 0.04541140
eigenvalues EBANDS = -1420.66434440
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.06120603 eV
energy without entropy = -254.10661743 energy(sigma->0) = -254.07634316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1312829E-03 (-0.1872218E-05)
number of electron 113.9999963 magnetization
augmentation part 10.5007247 magnetization
Broyden mixing:
rms(total) = 0.38882E-03 rms(broyden)= 0.38721E-03
rms(prec ) = 0.50176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
8.0608 5.1075 2.5621 2.5621 2.4264 2.4264 0.3580 1.3195 1.3195 1.0886
1.0886 1.0230 1.0230 1.1028 1.1028 0.9123 0.9123 0.9904 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.76428877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13346557
PAW double counting = 9046.12586551 -9099.18870182
entropy T*S EENTRO = 0.04494672
eigenvalues EBANDS = -1420.67295501
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.06133731 eV
energy without entropy = -254.10628404 energy(sigma->0) = -254.07631956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5801909E-04 (-0.3768356E-06)
number of electron 113.9999963 magnetization
augmentation part 10.5007176 magnetization
Broyden mixing:
rms(total) = 0.20826E-03 rms(broyden)= 0.20817E-03
rms(prec ) = 0.27406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
8.0990 5.6614 2.5525 2.5525 2.4607 2.4607 1.4302 1.4302 0.3580 1.0985
1.0985 1.3831 1.0472 1.0472 1.0268 1.0268 0.9982 0.9191 0.9191 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.75605851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13292505
PAW double counting = 9046.02536667 -9099.08811905
entropy T*S EENTRO = 0.04496350
eigenvalues EBANDS = -1420.68080348
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.06139533 eV
energy without entropy = -254.10635883 energy(sigma->0) = -254.07638317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2836592E-04 (-0.2584805E-06)
number of electron 113.9999963 magnetization
augmentation part 10.5007274 magnetization
Broyden mixing:
rms(total) = 0.21505E-03 rms(broyden)= 0.21499E-03
rms(prec ) = 0.25791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
8.0932 5.9694 2.7683 2.7683 2.5507 2.5507 1.8909 0.3580 1.3799 1.3799
1.0931 1.0931 1.0221 1.0221 1.1153 1.1153 0.9339 0.9339 0.8327 0.9014
0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.76117025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13300161
PAW double counting = 9046.00073769 -9099.06375597
entropy T*S EENTRO = 0.04491500
eigenvalues EBANDS = -1420.67548227
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.06142370 eV
energy without entropy = -254.10633870 energy(sigma->0) = -254.07639537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1582397E-04 (-0.1723097E-06)
number of electron 113.9999963 magnetization
augmentation part 10.5007233 magnetization
Broyden mixing:
rms(total) = 0.10825E-03 rms(broyden)= 0.10797E-03
rms(prec ) = 0.15029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9605
8.2353 6.3900 3.3342 2.6957 2.6328 2.6328 1.8974 0.3580 1.0845 1.0845
1.2775 1.2775 1.2626 1.2626 1.0466 1.0466 0.9752 0.9752 0.9984 0.8351
0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.76882369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13315519
PAW double counting = 9045.99137943 -9099.05446068
entropy T*S EENTRO = 0.04482097
eigenvalues EBANDS = -1420.66784122
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.06143952 eV
energy without entropy = -254.10626049 energy(sigma->0) = -254.07637985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.6887215E-05 (-0.1261016E-06)
number of electron 113.9999963 magnetization
augmentation part 10.5007233 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8784.56041104
-Hartree energ DENC = -13250.77440328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.13331372
PAW double counting = 9045.96771000 -9099.03072796
entropy T*S EENTRO = 0.04484812
eigenvalues EBANDS = -1420.66251750
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.06144641 eV
energy without entropy = -254.10629454 energy(sigma->0) = -254.07639579
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.7467 2 -70.7224 3 -72.0217 4 -72.7646 5 -58.7709
6 -58.1817 7 -58.0936 8 -58.0900 9 -58.2433 10 -57.8530
11 -57.4617 12 -57.5671 13 -58.6757 14 -58.6972 15 -58.2573
16 -58.1414 17 -41.2630 18 -41.3495 19 -41.2017 20 -41.2606
21 -41.2337 22 -41.1907 23 -41.4213 24 -41.3682 25 -41.1610
26 -40.8640 27 -41.2005 28 -40.1999 29 -40.1978 30 -40.4055
31 -40.2683 32 -40.2484 33 -40.4708 34 -41.2581 35 -41.5927
36 -41.3883 37 -41.5405 38 -41.3368 39 -41.4216 40 -40.7990
41 -40.8989 42 -41.0840 43 -41.0189 44 -40.8880 45 -40.8241
46 -42.8785 47 -44.2032 48 -80.9530
E-fermi : -2.5217 XC(G=0): -1.4815 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5300 2.00000
2 -25.3067 2.00000
3 -25.1960 2.00000
4 -25.1721 2.00000
5 -25.0580 2.00000
6 -24.7351 2.00000
7 -21.6822 2.00000
8 -21.0958 2.00000
9 -20.5585 2.00000
10 -20.0227 2.00000
11 -18.0542 2.00000
12 -17.2289 2.00000
13 -17.0153 2.00000
14 -16.5570 2.00000
15 -15.6864 2.00000
16 -15.6745 2.00000
17 -14.6572 2.00000
18 -14.0361 2.00000
19 -13.6236 2.00000
20 -13.2425 2.00000
21 -12.9027 2.00000
22 -12.7376 2.00000
23 -12.1425 2.00000
24 -11.3756 2.00000
25 -11.0330 2.00000
26 -10.9180 2.00000
27 -10.5998 2.00000
28 -10.4562 2.00000
29 -10.2795 2.00000
30 -10.0293 2.00000
31 -9.9895 2.00000
32 -9.7698 2.00000
33 -9.6118 2.00000
34 -9.4781 2.00000
35 -9.2547 2.00000
36 -9.1446 2.00000
37 -9.0438 2.00000
38 -8.9775 2.00000
39 -8.8758 2.00000
40 -8.6248 2.00000
41 -8.5151 2.00000
42 -8.4792 2.00000
43 -8.0236 2.00000
44 -7.8975 2.00000
45 -7.8597 2.00000
46 -7.7679 2.00000
47 -7.7333 2.00000
48 -7.6773 2.00000
49 -7.3771 2.00000
50 -7.2633 2.00000
51 -7.1552 2.00000
52 -6.7239 2.00000
53 -6.1106 2.00000
54 -4.8838 2.00000
55 -4.6684 2.00000
56 -3.9917 2.00000
57 -2.8113 2.05979
58 -2.3108 -0.05979
59 -0.5081 -0.00000
60 -0.2376 -0.00000
61 0.0338 -0.00000
62 0.1384 -0.00000
63 0.2801 -0.00000
64 0.3869 -0.00000
65 0.5068 -0.00000
66 0.5716 -0.00000
67 0.5998 -0.00000
68 0.7726 -0.00000
69 0.8387 -0.00000
70 0.8898 -0.00000
71 1.0530 -0.00000
72 1.0718 -0.00000
73 1.1155 -0.00000
74 1.1990 -0.00000
75 1.2382 -0.00000
76 1.3023 -0.00000
77 1.3858 -0.00000
78 1.4225 -0.00000
79 1.4626 -0.00000
80 1.4954 -0.00000
81 1.5454 -0.00000
82 1.6703 -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
-24.880 -0.028 0.039 -0.001 -0.000 7.481 0.013 -0.019
-0.028 -24.800 -0.008 -0.041 0.009 0.013 7.443 0.004
0.039 -0.008 -24.832 -0.010 0.066 -0.019 0.004 7.459
-0.001 -0.041 -0.010 -24.899 -0.020 0.001 0.020 0.005
-0.000 0.009 0.066 -0.020 -24.885 0.000 -0.004 -0.031
7.481 0.013 -0.019 0.001 0.000 2.450 -0.005 0.008
0.013 7.443 0.004 0.020 -0.004 -0.005 2.467 -0.001
-0.019 0.004 7.459 0.005 -0.031 0.008 -0.001 2.460
0.001 0.020 0.005 7.490 0.010 -0.002 -0.007 -0.002
0.000 -0.004 -0.031 0.010 7.483 0.000 0.002 0.012
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0.007 0.003 -0.005 0.004 0.011 -0.013 0.000 0.004
-0.007 0.001 0.004 0.000 0.007 0.005 0.004 0.000
0.000 -0.007 0.001 -0.007 0.000 -0.000 0.000 -0.001
-0.007 0.000 0.004 0.001 -0.008 0.001 -0.000 -0.004
-0.011 -0.000 0.006 0.000 0.010 0.008 0.008 0.001
0.000 -0.011 0.003 -0.011 0.001 -0.001 -0.000 -0.002
-0.011 0.000 0.007 0.001 -0.012 0.001 -0.001 -0.007
total augmentation occupancy for first ion, spin component: 1
2.001 -0.001 -0.000 -0.000 0.000 0.008 -0.005 -0.000 0.002 0.001 -0.005 -0.005 0.095 0.018 0.011 -0.055
-0.001 2.002 -0.000 -0.000 0.000 -0.005 0.012 -0.002 -0.003 0.001 -0.001 -0.001 -0.118 0.023 0.018 0.073
-0.000 -0.000 2.002 0.001 -0.000 -0.000 -0.002 0.014 0.004 0.003 0.005 0.005 -0.047 0.113 0.009 0.027
-0.000 -0.000 0.001 2.001 0.000 0.002 -0.003 0.004 0.009 0.001 -0.004 -0.002 0.018 0.116 -0.022 -0.010
0.000 0.000 -0.000 0.000 2.001 0.001 0.001 0.003 0.001 0.007 -0.003 -0.008 -0.092 0.046 0.007 0.055
0.008 -0.005 -0.000 0.002 0.001 0.068 -0.027 -0.009 0.023 0.003 -0.020 -0.001 0.179 0.040 -0.227 -0.045
-0.005 0.012 -0.002 -0.003 0.001 -0.027 0.060 -0.010 -0.021 0.007 -0.015 0.002 -0.305 -0.147 0.059 0.086
-0.000 -0.002 0.014 0.004 0.003 -0.009 -0.010 0.083 0.021 0.024 0.031 0.004 -0.002 0.386 0.083 -0.007
0.002 -0.003 0.004 0.009 0.001 0.023 -0.021 0.021 0.060 0.010 -0.018 0.007 0.037 0.275 -0.018 -0.008
0.001 0.001 0.003 0.001 0.007 0.003 0.007 0.024 0.010 0.047 -0.051 -0.005 -0.050 0.122 -0.020 0.009
-0.005 -0.001 0.005 -0.004 -0.003 -0.020 -0.015 0.031 -0.018 -0.051 1.766 0.058 0.089 0.024 0.259 0.020
-0.005 -0.001 0.005 -0.002 -0.008 -0.001 0.002 0.004 0.007 -0.005 0.058 0.010 -0.063 0.021 0.046 0.020
0.095 -0.118 -0.047 0.018 -0.092 0.179 -0.305 -0.002 0.037 -0.050 0.089 -0.063 3.416 -0.030 -0.313 -1.004
0.018 0.023 0.113 0.116 0.046 0.040 -0.147 0.386 0.275 0.122 0.024 0.021 -0.030 3.474 0.029 -0.022
0.011 0.018 0.009 -0.022 0.007 -0.227 0.059 0.083 -0.018 -0.020 0.259 0.046 -0.313 0.029 2.018 0.076
-0.055 0.073 0.027 -0.010 0.055 -0.045 0.086 -0.007 -0.008 0.009 0.020 0.020 -1.004 -0.022 0.076 0.320
-0.010 -0.014 -0.068 -0.071 -0.029 -0.011 0.046 -0.114 -0.084 -0.040 -0.024 -0.006 -0.023 -1.055 -0.054 0.014
-0.004 -0.010 -0.007 0.014 -0.005 0.072 -0.014 -0.027 0.011 0.008 -0.138 -0.013 0.073 -0.054 -0.561 -0.021
------------------------ aborting loop because EDIFF is reached ----------------------------------------