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 00:22:34
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 0.562 0.476 0.480- 3 2.08 4 2.09 5 2.29
2 0.349 0.511 0.457- 11 1.46 12 1.46
3 0.631 0.376 0.412- 15 1.44 16 1.46 1 2.08
4 0.609 0.454 0.609- 14 1.46 13 1.46 1 2.09
5 0.593 0.611 0.416- 10 1.52 9 1.53 6 1.54 1 2.29
6 0.583 0.690 0.482- 18 1.10 17 1.11 5 1.54 7 1.56
7 0.677 0.710 0.519- 20 1.10 19 1.10 8 1.55 6 1.56
8 0.740 0.641 0.476- 21 1.10 22 1.10 9 1.53 7 1.55
9 0.692 0.614 0.391- 23 1.10 24 1.11 8 1.53 5 1.53
10 0.529 0.615 0.337- 26 1.10 27 1.10 25 1.11 5 1.52
11 0.322 0.586 0.512- 30 1.10 28 1.11 29 1.12 2 1.46
12 0.283 0.441 0.466- 33 1.11 32 1.11 31 1.12 2 1.46
13 0.596 0.523 0.677- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.594 0.366 0.645- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.724 0.355 0.426- 42 1.10 41 1.12 40 1.12 3 1.44
16 0.601 0.359 0.321- 43 1.10 45 1.11 44 1.11 3 1.46
17 0.557 0.747 0.444- 6 1.11
18 0.533 0.677 0.534- 6 1.10
19 0.697 0.778 0.500- 7 1.10
20 0.680 0.708 0.593- 7 1.10
21 0.807 0.668 0.464- 8 1.10
22 0.748 0.583 0.520- 8 1.10
23 0.717 0.551 0.361- 9 1.10
24 0.700 0.666 0.339- 9 1.11
25 0.540 0.678 0.301- 10 1.11
26 0.459 0.611 0.358- 10 1.10
27 0.541 0.560 0.290- 10 1.10
28 0.313 0.569 0.584- 11 1.11
29 0.256 0.611 0.491- 11 1.12
30 0.369 0.642 0.509- 11 1.10
31 0.216 0.466 0.444- 12 1.12
32 0.272 0.419 0.535- 12 1.11
33 0.298 0.382 0.424- 12 1.11
34 0.528 0.523 0.705- 13 1.11
35 0.610 0.590 0.649- 13 1.10
36 0.643 0.512 0.733- 13 1.11
37 0.605 0.315 0.593- 14 1.10
38 0.525 0.358 0.672- 14 1.11
39 0.640 0.352 0.701- 14 1.11
40 0.770 0.394 0.383- 15 1.12
41 0.735 0.283 0.412- 15 1.12
42 0.741 0.366 0.497- 15 1.10
43 0.530 0.373 0.314- 16 1.10
44 0.609 0.288 0.303- 16 1.11
45 0.637 0.400 0.271- 16 1.11
46 0.420 0.386 0.456- 48 1.01
47 0.462 0.300 0.494- 48 0.95
48 0.461 0.335 0.441- 47 0.95 46 1.01
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)
0.562231360 0.476251940 0.479582280
0.349428530 0.510987120 0.456740950
0.631199600 0.376405250 0.411916400
0.609435490 0.454454250 0.609084890
0.592785770 0.611422200 0.415963260
0.582616320 0.689669300 0.481936890
0.677102050 0.710242890 0.519367240
0.740368430 0.641138800 0.476353670
0.691948910 0.613606500 0.390784390
0.529010430 0.614966630 0.337030440
0.322227830 0.585668880 0.512348140
0.282534240 0.440955640 0.465583650
0.596023440 0.523119240 0.676579600
0.593697180 0.365657260 0.644999560
0.723608930 0.354823420 0.426379390
0.601319460 0.359303860 0.321222010
0.557032560 0.747383840 0.443695820
0.532776210 0.677349530 0.534379590
0.696795480 0.778307670 0.500273980
0.679627840 0.707709530 0.592637620
0.807484170 0.668058180 0.463800170
0.748363750 0.582629520 0.520358270
0.717029130 0.551455600 0.360842590
0.699764250 0.666318670 0.339225960
0.540283970 0.678400990 0.300951660
0.458834230 0.610711970 0.358011320
0.541267340 0.560069180 0.289867200
0.312608660 0.569127870 0.583549400
0.255506110 0.610995010 0.490939250
0.369065630 0.642316600 0.509067940
0.215760270 0.465820130 0.443878920
0.271526080 0.418633120 0.535289280
0.297868950 0.381799610 0.424015760
0.527694650 0.523360550 0.704788700
0.609753910 0.589683890 0.649161590
0.642880360 0.512241290 0.732648470
0.605109360 0.314950210 0.593062550
0.524963350 0.357775950 0.671538260
0.640111820 0.352224000 0.700822720
0.769942940 0.393896670 0.382861290
0.734933600 0.282564660 0.412164990
0.740691630 0.366400300 0.497094120
0.529826740 0.372590870 0.314276340
0.609084220 0.287924230 0.303229960
0.636963650 0.400349290 0.271225150
0.420002800 0.385953880 0.455853310
0.462146690 0.299983220 0.493719410
0.461220060 0.334963370 0.441028400
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)
0.56223136 0.47625194 0.47958228
0.34942853 0.51098712 0.45674095
0.63119960 0.37640525 0.41191640
0.60943549 0.45445425 0.60908489
0.59278577 0.61142220 0.41596326
0.58261632 0.68966930 0.48193689
0.67710205 0.71024289 0.51936724
0.74036843 0.64113880 0.47635367
0.69194891 0.61360650 0.39078439
0.52901043 0.61496663 0.33703044
0.32222783 0.58566888 0.51234814
0.28253424 0.44095564 0.46558365
0.59602344 0.52311924 0.67657960
0.59369718 0.36565726 0.64499956
0.72360893 0.35482342 0.42637939
0.60131946 0.35930386 0.32122201
0.55703256 0.74738384 0.44369582
0.53277621 0.67734953 0.53437959
0.69679548 0.77830767 0.50027398
0.67962784 0.70770953 0.59263762
0.80748417 0.66805818 0.46380017
0.74836375 0.58262952 0.52035827
0.71702913 0.55145560 0.36084259
0.69976425 0.66631867 0.33922596
0.54028397 0.67840099 0.30095166
0.45883423 0.61071197 0.35801132
0.54126734 0.56006918 0.28986720
0.31260866 0.56912787 0.58354940
0.25550611 0.61099501 0.49093925
0.36906563 0.64231660 0.50906794
0.21576027 0.46582013 0.44387892
0.27152608 0.41863312 0.53528928
0.29786895 0.38179961 0.42401576
0.52769465 0.52336055 0.70478870
0.60975391 0.58968389 0.64916159
0.64288036 0.51224129 0.73264847
0.60510936 0.31495021 0.59306255
0.52496335 0.35777595 0.67153826
0.64011182 0.35222400 0.70082272
0.76994294 0.39389667 0.38286129
0.73493360 0.28256466 0.41216499
0.74069163 0.36640030 0.49709412
0.52982674 0.37259087 0.31427634
0.60908422 0.28792423 0.30322996
0.63696365 0.40034929 0.27122515
0.42000280 0.38595388 0.45585331
0.46214669 0.29998322 0.49371941
0.46122006 0.33496337 0.44102840
position of ions in cartesian coordinates (Angst):
8.43347040 7.14377910 7.19373420
5.24142795 7.66480680 6.85111425
9.46799400 5.64607875 6.17874600
9.14153235 6.81681375 9.13627335
8.89178655 9.17133300 6.23944890
8.73924480 10.34503950 7.22905335
10.15653075 10.65364335 7.79050860
11.10552645 9.61708200 7.14530505
10.37923365 9.20409750 5.86176585
7.93515645 9.22449945 5.05545660
4.83341745 8.78503320 7.68522210
4.23801360 6.61433460 6.98375475
8.94035160 7.84678860 10.14869400
8.90545770 5.48485890 9.67499340
10.85413395 5.32235130 6.39569085
9.01979190 5.38955790 4.81833015
8.35548840 11.21075760 6.65543730
7.99164315 10.16024295 8.01569385
10.45193220 11.67461505 7.50410970
10.19441760 10.61564295 8.88956430
12.11226255 10.02087270 6.95700255
11.22545625 8.73944280 7.80537405
10.75543695 8.27183400 5.41263885
10.49646375 9.99478005 5.08838940
8.10425955 10.17601485 4.51427490
6.88251345 9.16067955 5.37016980
8.11901010 8.40103770 4.34800800
4.68912990 8.53691805 8.75324100
3.83259165 9.16492515 7.36408875
5.53598445 9.63474900 7.63601910
3.23640405 6.98730195 6.65818380
4.07289120 6.27949680 8.02933920
4.46803425 5.72699415 6.36023640
7.91541975 7.85040825 10.57183050
9.14630865 8.84525835 9.73742385
9.64320540 7.68361935 10.98972705
9.07664040 4.72425315 8.89593825
7.87445025 5.36663925 10.07307390
9.60167730 5.28336000 10.51234080
11.54914410 5.90845005 5.74291935
11.02400400 4.23846990 6.18247485
11.11037445 5.49600450 7.45641180
7.94740110 5.58886305 4.71414510
9.13626330 4.31886345 4.54844940
9.55445475 6.00523935 4.06837725
6.30004200 5.78930820 6.83779965
6.93220035 4.49974830 7.40579115
6.91830090 5.02445055 6.61542600
--------------------------------------------------------------------------------------------------------
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 610531. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6136. 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 2771
Maximum index for augmentation-charges 6586 (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) : 0.6330288E+03 (-0.3377656E+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 = 8757.09423747
-Hartree energ DENC = -12736.13772367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50921229
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = -0.01469265
eigenvalues EBANDS = -1000.41142739
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 633.02877905 eV
energy without entropy = 633.04347170 energy(sigma->0) = 633.03367660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6784947E+03 (-0.6452668E+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 = 8757.09423747
-Hartree energ DENC = -12736.13772367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50921229
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01391484
eigenvalues EBANDS = -1678.93471384
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.46589992 eV
energy without entropy = -45.47981475 energy(sigma->0) = -45.47053819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2190760E+03 (-0.2164365E+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 = 8757.09423747
-Hartree energ DENC = -12736.13772367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50921229
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159898
eigenvalues EBANDS = -1898.00837038
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264.54187231 eV
energy without entropy = -264.55347129 energy(sigma->0) = -264.54573863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1810356E+02 (-0.1802907E+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 = 8757.09423747
-Hartree energ DENC = -12736.13772367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50921229
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -1916.11192841
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.64543348 eV
energy without entropy = -282.65702932 energy(sigma->0) = -282.64929876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4890805E+00 (-0.4888177E+00)
number of electron 113.9999992 magnetization
augmentation part 11.3414776 magnetization
Broyden mixing:
rms(total) = 0.27494E+01 rms(broyden)= 0.27473E+01
rms(prec ) = 0.32704E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -12736.13772367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50921229
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -1916.60100896
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.13451396 eV
energy without entropy = -283.14610987 energy(sigma->0) = -283.13837926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2418257E+02 (-0.6496691E+01)
number of electron 113.9999999 magnetization
augmentation part 10.5591735 magnetization
Broyden mixing:
rms(total) = 0.14761E+01 rms(broyden)= 0.14748E+01
rms(prec ) = 0.17042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
1.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -12947.48347049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.19143908
PAW double counting = 5607.61799115 -5656.06604621
entropy T*S EENTRO = 0.01177143
eigenvalues EBANDS = -1694.01778332
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.95194144 eV
energy without entropy = -258.96371288 energy(sigma->0) = -258.95586525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2054129E+01 (-0.4067413E+01)
number of electron 113.9999987 magnetization
augmentation part 10.6043891 magnetization
Broyden mixing:
rms(total) = 0.10380E+01 rms(broyden)= 0.10366E+01
rms(prec ) = 0.12050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
1.4842 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13047.40493326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 391.04920033
PAW double counting = 7067.03638305 -7118.91164448
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1593.47257078
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.89781241 eV
energy without entropy = -256.90940823 energy(sigma->0) = -256.90167769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2283759E+01 (-0.3289831E+00)
number of electron 113.9999991 magnetization
augmentation part 10.5556902 magnetization
Broyden mixing:
rms(total) = 0.55902E+00 rms(broyden)= 0.55890E+00
rms(prec ) = 0.63874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
2.1649 1.1849 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13097.49997066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 394.09667193
PAW double counting = 7963.54923091 -8016.27127018
entropy T*S EENTRO = 0.02538270
eigenvalues EBANDS = -1543.30825536
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.61405375 eV
energy without entropy = -254.63943645 energy(sigma->0) = -254.62251465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1437644E-01 (-0.4216365E+00)
number of electron 114.0000000 magnetization
augmentation part 10.3732726 magnetization
Broyden mixing:
rms(total) = 0.69175E+00 rms(broyden)= 0.68975E+00
rms(prec ) = 0.89618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
2.3265 1.3085 0.6256 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13148.14646821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.08502471
PAW double counting = 8962.19271060 -9015.23853527
entropy T*S EENTRO = 0.01204454
eigenvalues EBANDS = -1495.29861060
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.59967732 eV
energy without entropy = -254.61172186 energy(sigma->0) = -254.60369217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6068456E+00 (-0.8578518E+00)
number of electron 113.9999992 magnetization
augmentation part 10.5396363 magnetization
Broyden mixing:
rms(total) = 0.17120E+00 rms(broyden)= 0.16683E+00
rms(prec ) = 0.22600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.2598 1.3384 0.8523 0.5847 0.5847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13164.45477106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.41682983
PAW double counting = 9128.12793081 -9182.07383873
entropy T*S EENTRO = 0.02462362
eigenvalues EBANDS = -1477.82776312
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.99283175 eV
energy without entropy = -254.01745536 energy(sigma->0) = -254.00103962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1431835E-01 (-0.2738477E-01)
number of electron 113.9999992 magnetization
augmentation part 10.5273715 magnetization
Broyden mixing:
rms(total) = 0.13183E+00 rms(broyden)= 0.13162E+00
rms(prec ) = 0.18558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
2.1399 1.6598 0.9116 0.9116 0.5834 0.5834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13172.54087744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.57630091
PAW double counting = 9110.90318284 -9164.49002113
entropy T*S EENTRO = 0.02578287
eigenvalues EBANDS = -1470.24703835
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.97851339 eV
energy without entropy = -254.00429626 energy(sigma->0) = -253.98710768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4613734E-01 (-0.7326181E-02)
number of electron 113.9999992 magnetization
augmentation part 10.5142201 magnetization
Broyden mixing:
rms(total) = 0.62437E-01 rms(broyden)= 0.62356E-01
rms(prec ) = 0.10183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.1086 2.1086 1.1466 1.1466 0.6045 0.6045 0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13181.73256959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.72078133
PAW double counting = 9093.89280844 -9147.28238451
entropy T*S EENTRO = 0.01902046
eigenvalues EBANDS = -1461.34418909
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.93237605 eV
energy without entropy = -253.95139651 energy(sigma->0) = -253.93871620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 190
total energy-change (2. order) : 0.2471078E-01 (-0.1330851E-01)
number of electron 113.9999993 magnetization
augmentation part 10.5008950 magnetization
Broyden mixing:
rms(total) = 0.45627E-01 rms(broyden)= 0.45245E-01
rms(prec ) = 0.65569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.4920 2.4920 1.2265 1.0280 1.0280 0.5959 0.5959 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13202.35577674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.03865598
PAW double counting = 9060.44828872 -9113.61156367
entropy T*S EENTRO = 0.01284470
eigenvalues EBANDS = -1441.23427117
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.90766527 eV
energy without entropy = -253.92050997 energy(sigma->0) = -253.91194684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1816706E-02 (-0.2127571E-02)
number of electron 113.9999993 magnetization
augmentation part 10.5017912 magnetization
Broyden mixing:
rms(total) = 0.20729E-01 rms(broyden)= 0.20720E-01
rms(prec ) = 0.33935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
2.7925 2.7925 1.1588 1.1588 1.1390 1.1390 0.5974 0.5974 0.7774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13212.25318339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.15487526
PAW double counting = 9030.95201441 -9084.03863169
entropy T*S EENTRO = 0.01323745
eigenvalues EBANDS = -1431.52831752
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.90584856 eV
energy without entropy = -253.91908601 energy(sigma->0) = -253.91026105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7815397E-02 (-0.2362379E-02)
number of electron 113.9999993 magnetization
augmentation part 10.4930145 magnetization
Broyden mixing:
rms(total) = 0.47461E-01 rms(broyden)= 0.47402E-01
rms(prec ) = 0.62610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
3.7583 2.4406 2.2346 1.4411 0.9928 0.9928 0.5981 0.5981 0.8165 0.8165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13218.67478434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22375227
PAW double counting = 9019.27339475 -9072.30402266
entropy T*S EENTRO = 0.01276269
eigenvalues EBANDS = -1425.23892358
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.91366396 eV
energy without entropy = -253.92642665 energy(sigma->0) = -253.91791819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8508291E-02 (-0.4484652E-02)
number of electron 113.9999993 magnetization
augmentation part 10.5030607 magnetization
Broyden mixing:
rms(total) = 0.17651E-01 rms(broyden)= 0.17407E-01
rms(prec ) = 0.22346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
4.3361 2.5176 2.1760 1.3012 1.0466 1.0466 1.1147 0.5978 0.5978 0.7376
0.6717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13225.02984074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.25547425
PAW double counting = 9020.33188723 -9073.42981563
entropy T*S EENTRO = 0.01286692
eigenvalues EBANDS = -1418.85690121
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.92217225 eV
energy without entropy = -253.93503918 energy(sigma->0) = -253.92646123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4589025E-02 (-0.2127625E-03)
number of electron 113.9999993 magnetization
augmentation part 10.5037795 magnetization
Broyden mixing:
rms(total) = 0.16575E-01 rms(broyden)= 0.16565E-01
rms(prec ) = 0.20669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
4.2857 2.5498 2.0013 1.4011 1.0988 1.0988 1.0815 0.5982 0.5982 0.7437
0.7717 0.7717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13226.07872980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.24798335
PAW double counting = 9017.92994402 -9071.02000593
entropy T*S EENTRO = 0.01272237
eigenvalues EBANDS = -1417.81283219
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.92676128 eV
energy without entropy = -253.93948365 energy(sigma->0) = -253.93100207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3398843E-02 (-0.1956038E-03)
number of electron 113.9999993 magnetization
augmentation part 10.5020676 magnetization
Broyden mixing:
rms(total) = 0.44541E-02 rms(broyden)= 0.44169E-02
rms(prec ) = 0.72254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5670
5.6504 2.6487 1.9039 1.7864 1.2186 1.2186 1.3244 0.5981 0.5981 0.9432
0.9432 0.7685 0.7685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13226.29614856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.23953187
PAW double counting = 9019.63120794 -9072.70858753
entropy T*S EENTRO = 0.01263542
eigenvalues EBANDS = -1417.60295617
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.93016012 eV
energy without entropy = -253.94279554 energy(sigma->0) = -253.93437193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5901358E-02 (-0.6994839E-04)
number of electron 113.9999993 magnetization
augmentation part 10.5027478 magnetization
Broyden mixing:
rms(total) = 0.51881E-02 rms(broyden)= 0.51862E-02
rms(prec ) = 0.71078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
6.3859 3.0685 2.1951 2.1951 1.1095 1.1095 0.5981 0.5981 1.1432 1.1432
0.8807 0.8807 0.8038 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.54362527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22936302
PAW double counting = 9020.94372737 -9074.01917229
entropy T*S EENTRO = 0.01266692
eigenvalues EBANDS = -1416.35317814
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.93606148 eV
energy without entropy = -253.94872840 energy(sigma->0) = -253.94028379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2747181E-02 (-0.8136178E-04)
number of electron 113.9999993 magnetization
augmentation part 10.5015698 magnetization
Broyden mixing:
rms(total) = 0.37938E-02 rms(broyden)= 0.37753E-02
rms(prec ) = 0.46930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
7.0515 3.4876 2.2960 1.8039 1.8039 1.4770 1.2010 1.2010 0.5981 0.5981
0.9655 0.9655 0.7675 0.8071 0.8071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.81559129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22586963
PAW double counting = 9023.12134080 -9076.19353886
entropy T*S EENTRO = 0.01257500
eigenvalues EBANDS = -1416.08362085
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.93880866 eV
energy without entropy = -253.95138366 energy(sigma->0) = -253.94300033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.1763081E-02 (-0.2167054E-04)
number of electron 113.9999993 magnetization
augmentation part 10.5018933 magnetization
Broyden mixing:
rms(total) = 0.15746E-02 rms(broyden)= 0.15737E-02
rms(prec ) = 0.20145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7369
7.4413 3.8050 2.3315 2.3315 1.7370 1.2218 1.2218 1.1089 1.1089 0.5981
0.5981 1.0432 0.8287 0.8287 0.8061 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.84360024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22152626
PAW double counting = 9023.09950365 -9076.17629257
entropy T*S EENTRO = 0.01257096
eigenvalues EBANDS = -1416.04843671
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.94057174 eV
energy without entropy = -253.95314270 energy(sigma->0) = -253.94476206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5453097E-03 (-0.4812646E-05)
number of electron 113.9999993 magnetization
augmentation part 10.5016412 magnetization
Broyden mixing:
rms(total) = 0.12124E-02 rms(broyden)= 0.12119E-02
rms(prec ) = 0.15892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
7.5529 3.8755 2.3029 2.3029 1.6513 1.6513 1.1575 1.1575 1.1316 1.1316
0.5981 0.5981 0.9117 0.9117 0.7732 0.8082 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.91959285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22249354
PAW double counting = 9022.45393953 -9075.52804856
entropy T*S EENTRO = 0.01258003
eigenvalues EBANDS = -1415.97664565
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.94111705 eV
energy without entropy = -253.95369708 energy(sigma->0) = -253.94531039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 148
total energy-change (2. order) :-0.3168117E-03 (-0.3784420E-05)
number of electron 113.9999993 magnetization
augmentation part 10.5016763 magnetization
Broyden mixing:
rms(total) = 0.55361E-03 rms(broyden)= 0.55063E-03
rms(prec ) = 0.80671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7815
7.7757 4.5083 2.4303 2.4303 1.8213 1.8213 1.2663 1.2663 1.1024 1.1024
0.5981 0.5981 1.0838 0.9066 0.9066 0.7755 0.8365 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.92423875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22221814
PAW double counting = 9022.46138320 -9075.53714253
entropy T*S EENTRO = 0.01260574
eigenvalues EBANDS = -1415.97041656
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.94143386 eV
energy without entropy = -253.95403960 energy(sigma->0) = -253.94563578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2586289E-03 (-0.1677689E-05)
number of electron 113.9999993 magnetization
augmentation part 10.5017882 magnetization
Broyden mixing:
rms(total) = 0.62837E-03 rms(broyden)= 0.62752E-03
rms(prec ) = 0.85049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8032
7.9277 4.9601 2.5831 2.5831 2.0165 1.5848 1.5848 1.1131 1.1131 1.2189
1.2189 0.5981 0.5981 0.9347 0.9347 0.8665 0.7793 0.8228 0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.91808488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22111826
PAW double counting = 9022.42066008 -9075.49731095
entropy T*S EENTRO = 0.01260684
eigenvalues EBANDS = -1415.97483876
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.94169249 eV
energy without entropy = -253.95429933 energy(sigma->0) = -253.94589477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.7918731E-04 (-0.5572469E-06)
number of electron 113.9999993 magnetization
augmentation part 10.5017507 magnetization
Broyden mixing:
rms(total) = 0.32638E-03 rms(broyden)= 0.32599E-03
rms(prec ) = 0.44099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8383
8.0475 5.3646 3.0395 2.5309 1.8074 1.8074 1.8477 1.3270 1.3270 1.1061
1.1061 0.5981 0.5981 1.0209 1.0209 0.7732 0.8603 0.8603 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.93147237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22136528
PAW double counting = 9022.32281339 -9075.39904098
entropy T*S EENTRO = 0.01260188
eigenvalues EBANDS = -1415.96219579
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.94177168 eV
energy without entropy = -253.95437356 energy(sigma->0) = -253.94597231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5243689E-04 (-0.4155159E-06)
number of electron 113.9999993 magnetization
augmentation part 10.5017027 magnetization
Broyden mixing:
rms(total) = 0.14350E-03 rms(broyden)= 0.14274E-03
rms(prec ) = 0.19810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8728
8.1657 6.0082 3.2961 2.5707 2.1169 2.1169 1.5286 1.5286 1.1195 1.1195
1.2267 1.2267 0.5981 0.5981 0.9424 0.9424 0.8346 0.8346 0.8901 0.8901
0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.93831077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22139582
PAW double counting = 9022.24753473 -9075.32360213
entropy T*S EENTRO = 0.01259876
eigenvalues EBANDS = -1415.95559744
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.94182412 eV
energy without entropy = -253.95442288 energy(sigma->0) = -253.94602370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1707280E-04 (-0.1960083E-06)
number of electron 113.9999993 magnetization
augmentation part 10.5016961 magnetization
Broyden mixing:
rms(total) = 0.77252E-04 rms(broyden)= 0.76796E-04
rms(prec ) = 0.11706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
8.1453 6.2079 3.3720 2.7573 2.2666 1.9198 1.5580 1.5580 1.3067 1.3067
1.1115 1.1115 0.5981 0.5981 1.0496 1.0496 0.8932 0.8932 0.8323 0.8323
0.7761 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.94023829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22122158
PAW double counting = 9022.31716645 -9075.39330980
entropy T*S EENTRO = 0.01259747
eigenvalues EBANDS = -1415.95343551
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.94184119 eV
energy without entropy = -253.95443866 energy(sigma->0) = -253.94604034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.9437446E-05 (-0.1209269E-06)
number of electron 113.9999993 magnetization
augmentation part 10.5016961 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.09423747
-Hartree energ DENC = -13227.94325320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.22112775
PAW double counting = 9022.31015267 -9075.38624298
entropy T*S EENTRO = 0.01259761
eigenvalues EBANDS = -1415.95038938
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.94185063 eV
energy without entropy = -253.95444823 energy(sigma->0) = -253.94604983
--------------------------------------------------------------------------------------------------------
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)
1-110.5182 2 -71.4736 3 -71.8072 4 -72.6919 5 -58.5591
6 -58.1027 7 -58.0174 8 -57.9882 9 -58.1034 10 -57.7744
11 -57.8725 12 -57.9550 13 -58.6361 14 -58.6430 15 -58.1410
16 -57.9822 17 -41.1826 18 -41.2937 19 -41.1323 20 -41.1925
21 -41.1467 22 -41.0826 23 -41.2550 24 -41.2319 25 -41.0860
26 -40.8537 27 -41.1153 28 -40.6196 29 -40.6777 30 -40.7535
31 -40.7647 32 -40.6927 33 -40.8571 34 -41.2445 35 -41.5485
36 -41.3610 37 -41.4667 38 -41.2877 39 -41.3694 40 -40.6264
41 -40.7356 42 -40.9632 43 -40.8753 44 -40.6866 45 -40.6659
46 -43.5533 47 -44.6942 48 -80.3528
E-fermi : -3.1870 XC(G=0): -1.4764 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1985 2.00000
2 -25.0667 2.00000
3 -24.9844 2.00000
4 -24.9398 2.00000
5 -24.8521 2.00000
6 -24.8131 2.00000
7 -21.6202 2.00000
8 -20.9343 2.00000
9 -20.5310 2.00000
10 -20.4374 2.00000
11 -17.9521 2.00000
12 -17.1271 2.00000
13 -16.9584 2.00000
14 -16.4100 2.00000
15 -16.0986 2.00000
16 -15.5832 2.00000
17 -14.5619 2.00000
18 -13.8755 2.00000
19 -13.5531 2.00000
20 -13.5270 2.00000
21 -12.8775 2.00000
22 -12.7146 2.00000
23 -11.9625 2.00000
24 -11.2032 2.00000
25 -10.9240 2.00000
26 -10.6758 2.00000
27 -10.5093 2.00000
28 -10.3884 2.00000
29 -10.1495 2.00000
30 -9.9904 2.00000
31 -9.8681 2.00000
32 -9.7466 2.00000
33 -9.6751 2.00000
34 -9.6397 2.00000
35 -9.4902 2.00000
36 -9.3238 2.00000
37 -9.0252 2.00000
38 -8.9134 2.00000
39 -8.6913 2.00000
40 -8.4268 2.00000
41 -8.3971 2.00000
42 -8.3531 2.00000
43 -8.0858 2.00000
44 -7.8381 2.00000
45 -7.7628 2.00000
46 -7.7425 2.00000
47 -7.6791 2.00000
48 -7.6259 2.00000
49 -7.3477 2.00000
50 -7.2572 2.00000
51 -7.1341 2.00000
52 -6.5773 2.00000
53 -6.0022 2.00000
54 -5.1170 2.00000
55 -4.7826 2.00000
56 -3.6978 2.00182
57 -3.3547 1.99858
58 -2.6146 -0.00040
59 -0.3936 -0.00000
60 -0.1053 -0.00000
61 0.0902 -0.00000
62 0.2047 -0.00000
63 0.3166 -0.00000
64 0.3593 -0.00000
65 0.5241 -0.00000
66 0.5947 -0.00000
67 0.6600 -0.00000
68 0.8326 -0.00000
69 0.8525 -0.00000
70 0.9211 -0.00000
71 1.0570 -0.00000
72 1.0725 -0.00000
73 1.1354 -0.00000
74 1.1837 -0.00000
75 1.2452 -0.00000
76 1.3259 -0.00000
77 1.3813 -0.00000
78 1.3852 -0.00000
79 1.4563 -0.00000
80 1.5051 -0.00000
81 1.5388 -0.00000
82 1.7778 -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
-24.695 -0.036 0.048 -0.011 -0.003 7.381 0.017 -0.023
-0.036 -24.634 -0.012 -0.048 0.016 0.017 7.351 0.006
0.048 -0.012 -24.655 -0.013 0.049 -0.023 0.006 7.362
-0.011 -0.048 -0.013 -24.703 -0.026 0.005 0.023 0.006
-0.003 0.016 0.049 -0.026 -24.692 0.001 -0.008 -0.023
7.381 0.017 -0.023 0.005 0.001 2.494 -0.006 0.009
0.017 7.351 0.006 0.023 -0.008 -0.006 2.507 -0.002
-0.023 0.006 7.362 0.006 -0.023 0.009 -0.002 2.501
0.005 0.023 0.006 7.385 0.013 -0.003 -0.008 -0.003
0.001 -0.008 -0.023 0.013 7.379 -0.000 0.003 0.009
-0.002 -0.001 0.002 -0.001 -0.003 0.010 0.001 -0.002
0.008 0.003 -0.004 0.005 0.008 -0.017 -0.003 0.003
-0.003 0.001 0.004 0.000 0.007 0.005 0.004 0.000
0.000 -0.007 0.001 -0.003 0.000 -0.000 0.001 -0.001
-0.007 0.000 0.002 0.001 -0.004 0.001 -0.000 -0.005
-0.005 -0.000 0.006 0.000 0.010 0.008 0.007 0.000
0.000 -0.011 0.003 -0.004 0.001 -0.001 0.001 -0.002
-0.011 0.000 0.004 0.001 -0.006 0.001 -0.001 -0.008
total augmentation occupancy for first ion, spin component: 1
2.001 -0.000 -0.000 0.000 0.000 0.007 -0.005 -0.001 0.002 0.001 -0.002 -0.007 0.079 0.020 0.018 -0.046
-0.000 2.002 -0.000 0.000 0.000 -0.005 0.012 -0.002 -0.003 0.001 -0.001 -0.002 -0.108 0.015 0.020 0.067
-0.000 -0.000 2.002 0.001 0.000 -0.001 -0.002 0.012 0.004 0.003 0.003 0.004 -0.055 0.099 0.024 0.032
0.000 0.000 0.001 2.001 0.000 0.002 -0.003 0.004 0.008 0.002 -0.003 -0.003 0.021 0.087 -0.021 -0.012
0.000 0.000 0.000 0.000 2.000 0.001 0.001 0.003 0.002 0.006 -0.003 -0.006 -0.090 0.042 -0.032 0.053
0.007 -0.005 -0.001 0.002 0.001 0.051 -0.031 -0.002 0.015 -0.006 -0.018 -0.005 0.254 0.056 -0.145 -0.069
-0.005 0.012 -0.002 -0.003 0.001 -0.031 0.057 -0.010 -0.025 0.007 -0.014 0.001 -0.284 -0.155 0.066 0.079
-0.001 -0.002 0.012 0.004 0.003 -0.002 -0.010 0.074 0.022 0.024 0.026 0.006 -0.043 0.349 0.056 0.008
0.002 -0.003 0.004 0.008 0.002 0.015 -0.025 0.022 0.055 0.008 -0.021 0.005 0.059 0.303 0.003 -0.015
0.001 0.001 0.003 0.002 0.006 -0.006 0.007 0.024 0.008 0.049 -0.043 -0.005 -0.058 0.114 -0.014 0.010
-0.002 -0.001 0.003 -0.003 -0.003 -0.018 -0.014 0.026 -0.021 -0.043 1.787 0.051 0.105 0.018 0.232 -0.001
-0.007 -0.002 0.004 -0.003 -0.006 -0.005 0.001 0.006 0.005 -0.005 0.051 0.010 -0.047 0.020 0.073 0.015
0.079 -0.108 -0.055 0.021 -0.090 0.254 -0.284 -0.043 0.059 -0.058 0.105 -0.047 3.134 -0.088 -0.530 -0.900
0.020 0.015 0.099 0.087 0.042 0.056 -0.155 0.349 0.303 0.114 0.018 0.020 -0.088 3.335 -0.089 0.001
0.018 0.020 0.024 -0.021 -0.032 -0.145 0.066 0.056 0.003 -0.014 0.232 0.073 -0.530 -0.089 1.846 0.173
-0.046 0.067 0.032 -0.012 0.053 -0.069 0.079 0.008 -0.015 0.010 -0.001 0.015 -0.900 0.001 0.173 0.282
-0.012 -0.009 -0.060 -0.053 -0.026 -0.017 0.048 -0.102 -0.093 -0.038 -0.021 -0.006 0.000 -1.011 -0.008 0.004
-0.012 -0.012 -0.016 0.013 0.020 0.045 -0.020 -0.015 0.002 0.002 -0.147 -0.021 0.172 -0.009 -0.463 -0.056
------------------------ aborting loop because EDIFF is reached ----------------------------------------